Merge pull request #1283 from edoapra/aocc60

bump libxc version to 7.1.2

.github/dependabot.yml

@@ -0,0 +1,11 @@
+# To get started with Dependabot version updates, you'll need to specify which
+# package ecosystems to update and where the package manifests are located.
+# Please see the documentation for all configuration options:
+# https://docs.github.com/github/administering-a-repository/configuration-options-for-dependency-updates
+
+version: 2
+updates:
+  - package-ecosystem: "github-actions" # See documentation for possible values
+    directory: "/" # Location of package manifests
+    schedule:
+      interval: "weekly"

.github/workflows/check_64_to_32.yml

@@ -0,0 +1,39 @@
+name: check_64_to_32
+
+on:
+  push:
+    paths-ignore:
+      - .gitlab-ci.yml
+  pull_request:
+  release:
+  schedule:
+    - cron: '0 0 * * SUN'
+  repository_dispatch:
+    types: [backend_automation]
+  workflow_dispatch:
+jobs:
+  check:
+    if: |
+      github.event_name == 'schedule' ||
+      (!contains(github.event.head_commit.message, 'ci skip'))
+    runs-on: ubuntu-latest
+    steps:
+      - name: Checkout code
+        uses: actions/checkout@v7
+        with:
+          show-progress:
+          fetch-depth: 1
+      - name: pkg cleanup
+        run: |
+          ls -lrt
+          ls -lrt travis || true
+          ./travis/pkg_cleanup.sh
+        shell: bash
+      - name: check
+        run: |
+          ./travis/check_64_to_32.sh
+  
+
+
+
+     

.github/workflows/docker_actions.yml

@@ -16,38 +16,37 @@ jobs:
           include:
             - {folder: nwchem-dev, archs: linux/aarch64, fc: gfortran}
             - {folder: nwchem-dev, archs: linux/ppc64le, fc: gfortran}
-            - {folder: nwchem-dev.xlf, archs: linux/ppc64le, fc: xlf}
             - {folder: nwchem-dev, archs: linux/arm/v7, fc: gfortran}
  
     runs-on: ubuntu-latest
     timeout-minutes: 420
     steps:
       - name: Checkout
-        uses: actions/checkout@v3
+        uses: actions/checkout@v7
         with:
           repository: 'nwchemgit/nwchem-dockerfiles'
           fetch-depth: 5
       - name: Setup cache
         id: setup-cache
-        uses: actions/cache@v3
+        uses: actions/cache@v6
         with:
           path: |
             ~/cache
           key: ${{ matrix.folder}}-${{ matrix.fc}}/${{ matrix.archs}}-nwchem-dockeractions-v002
       - name: Qemu
         id: qemu
-        uses: docker/setup-qemu-action@v2
+        uses: docker/setup-qemu-action@v4
         with:
-          image: tonistiigi/binfmt:qemu-v6.0.0-10
+          image: tonistiigi/binfmt:qemu-v8.1.5
       - name: Available platforms
         run: |
           echo ${{ steps.qemu.outputs.platforms }}
           docker images
       - name: Set up Docker Buildx
-        uses: docker/setup-buildx-action@v2
+        uses: docker/setup-buildx-action@v4
         with:
           driver-opts: |
-              image=moby/buildkit:v0.10.4
+              image=moby/buildkit:v0.18.2
       - name: fetch cache
         if: (steps.setup-cache.outputs.cache-hit == 'true') && ( matrix.folder  != 'helloworld' )
         run: |
@@ -63,7 +62,7 @@ jobs:
         run: |
           echo "cache_hit=N" >> $GITHUB_ENV
       - name: build_schedule
-        uses: docker/build-push-action@v3
+        uses: docker/build-push-action@v7
         with:
           push: false
           context: ${{ matrix.folder }}

.github/workflows/github_actions.yml

@@ -21,7 +21,7 @@ jobs:
       matrix:
         blas: [build_openblas]
         blas_size: [8]
-        os: [ubuntu-20.04, macos-11]
+        os: [ubuntu-latest, macos-latest, ubuntu-24.04-arm]
         experimental: [false]
         mpi_impl:
           - openmpi
@@ -37,14 +37,19 @@ jobs:
         fc:
           - gfortran
         exclude:
-          - os: macos-11
+          - os: macos-latest
             mpi_impl: mpich
-            nwchem_modules: "tinyqmpw python"
-          - os: macos-11
-            mpi_impl: mpich
-            nwchem_modules: "qmandpw qmd"
         include:
-          - os: ubuntu-20.04
+          - os: ubuntu-latest
+            experimental: true
+            mpi_impl: openmpi
+            armci_network: MPI-TS
+            nwchem_modules: "nwdft driver solvation"
+            fc: gfortran
+            cc: gcc
+            blas: "libopenblas64-openmp-dev"
+            blas_size: 8
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
@@ -54,7 +59,7 @@ jobs:
             build_plumed: 1
             use_openmp: 2
             use_tblite: 1
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
@@ -65,7 +70,7 @@ jobs:
             blas_size: 4
             use_openmp: 2
             use_tblite: 1
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
@@ -74,25 +79,25 @@ jobs:
             blas: "build_openblas"
             use_openmp: 2
             use_tblite: 1
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: intel
             armci_network: MPI-TS
             nwchem_modules: "xtb driver solvation"
-            fc: ifort
+            fc: ifx
             blas: "build_openblas"
             blas_size: 4
             use_openmp: 2
             use_tblite: 1
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: intel
             armci_network: MPI-TS
             nwchem_modules: "xtb driver solvation"
-            fc: ifort
+            fc: ifx
             use_openmp: 2
             use_tblite: 1
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
@@ -100,14 +105,22 @@ jobs:
             fc: nvfortran
             use_openmp: 2
             use_tblite: 1
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich
             armci_network: ARMCI
             nwchem_modules: "all"
             fc: gfortran
             blas: "build_openblas"
-          - os: ubuntu-20.04
+          - os: ubuntu-latest
+            experimental: true
+            mpi_impl: openmpi
+            armci_network: GA_DEBIAN
+            nwchem_modules: "all python"
+            blas: "libopenblas-pthread-dev"
+            fc: gfortran
+            blas_size: 4
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
@@ -115,21 +128,31 @@ jobs:
             fc: gfortran
             blas: "internal"
             blas_size: 4
-          - os: ubuntu-20.04
+            use_peigs: 1
+          - os: ubuntu-latest
+            experimental: true
+            mpi_impl: mpich
+            armci_network: MPI-TS
+            nwchem_modules: "all"
+            fc: gfortran
+            blas: "internal"
+            blas_size: 4
+            use_peigs: 1
+          - os: ubuntu-22.04
             experimental: false
             mpi_impl: mpich
             armci_network: MPI-PR
             nwchem_modules: "tinyqmpw python"
             fc: gfortran-11
             cc: gcc-11
-          - os: ubuntu-22.04
+          - os: ubuntu-latest
             experimental: false
             mpi_impl: mpich
             armci_network: MPI-TS
             nwchem_modules: "tce"
             fc: gfortran-11
             cc: gcc-11
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
@@ -138,8 +161,9 @@ jobs:
             cc: gcc
             use_libxc: -1
             blas: "internal"
+            use_peigs: 1
             blas_size: 8
-          - os: ubuntu-22.04
+          - os: ubuntu-latest
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
@@ -147,77 +171,62 @@ jobs:
             fc: gfortran-11
             cc: gcc-11
             use_libxc: -1
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw python"
             fc: amdflang
             cc: amdclang
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
             nwchem_modules: "tce"
             fc: amdflang
             cc: amdclang
-          - os: ubuntu-22.04
+          - os: ubuntu-latest
             experimental: true
             mpi_impl: intel
             armci_network: MPI-PR
             nwchem_modules: "tinyqmpw python"
-            fc: ifort
-          - os: ubuntu-20.04
+            fc: ifx
+            use_openmp: 2
+          - os: ubuntu-22.04
             experimental: true
-            mpi_impl: mpich
+            mpi_impl: build_mpich
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw python"
             fc: nvfortran
             cc: gcc
+          - os: ubuntu-latest
+            experimental: true
+            mpi_impl: intel
+            armci_network: SOCKETS
+            nwchem_modules: "tce"
+            fc: ifx
+            use_openmp: 2
+          - os: ubuntu-latest
+            experimental: true
+            mpi_impl: intel
+            armci_network: MPI-PR
+            nwchem_modules: "tinyqmpw python"
+            fc: ifx
+          - os: ubuntu-22.04
+            experimental: true
+            mpi_impl: intel
+            armci_network: MPI-PR
+            nwchem_modules: "tinyqmpw python"
+            fc: ifx
+            use_openmp: 2
           - os: ubuntu-22.04
             experimental: true
             mpi_impl: intel
             armci_network: SOCKETS
             nwchem_modules: "tce"
-            fc: ifort
-          - os: ubuntu-22.04
-            experimental: true 
-            mpi_impl: mpich
-            armci_network: MPI-TS
-            nwchem_modules: "tce"
-            fc: flang
-            cc: clang
-          - os: ubuntu-22.04
-            experimental: true 
-            mpi_impl: intel
-            armci_network: MPI-PR
-            nwchem_modules: "tinyqmpw python"
-            fc: ifort
-          - os: ubuntu-22.04
-            experimental: true 
-            mpi_impl: intel
-            armci_network: SOCKETS
-            nwchem_modules: "tce"
-            fc: ifort
-          - os: ubuntu-20.04
-            experimental: true 
-            mpi_impl: intel
-            armci_network: MPI-PR
-            nwchem_modules: "tinyqmpw python"
             fc: ifx
-          - os: ubuntu-20.04
-            experimental: true 
-            mpi_impl: mpich
-            armci_network: MPI-PT
-            nwchem_modules: "tinyqmpw python"
-            fc: ifort
-          - os: ubuntu-20.04
-            experimental: true 
-            mpi_impl: intel
-            armci_network: SOCKETS
-            nwchem_modules: "tce"
-            fc: ifx
-          - os: ubuntu-20.04
+            use_openmp: 2
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
@@ -225,92 +234,103 @@ jobs:
             fc: gfortran
             cc: gcc
             use_libxc: 1
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: intel
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
-            fc: ifort
+            fc: ifx
             cc: icx
             use_libxc: 1
-          - os: macos-11
-            experimental: true 
+          - os: macos-latest
+            experimental: true
+            mpi_impl: mpich
+            armci_network: MPI-TS
+            nwchem_modules: "all"
+            fc: flang
+            blas: "build_openblas"
+            blas_size: 8
+          - os: macos-latest
+            experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
-            fc: gfortran-10
+            fc: gfortran-13
             cc: gcc
             use_libxc: 1
-          - os: ubuntu-20.04
-            experimental: true 
+            xcode_version: 15.3
+          - os: macos-15
+            experimental: true
+            mpi_impl: openmpi
+            armci_network: MPI-TS
+            nwchem_modules: "tinyqmpw python"
+            fc: gfortran-14
+            use_libxc: 1
+            xcode_version: 15.2
+          - os: ubuntu-22.04
+            experimental: true
             mpi_impl: mpich
             armci_network: MPI-PT
             nwchem_modules: "nwdft solvation driver"
             fc: gfortran-10
             cc: gcc-10
             use_simint: 1
-          - os: ubuntu-22.04
+          - os: ubuntu-latest
             experimental: true
-            mpi_impl: mpich
+            mpi_impl: build_mpich
             armci_network: MPI-TS
             nwchem_modules: "nwdft solvation driver"
             fc: nvfortran
             cc: gcc
             use_simint: 1
-          - os: ubuntu-22.04
+          - os: ubuntu-latest
             experimental: true
             mpi_impl: intel
             armci_network: MPI-TS
             nwchem_modules: "nwdft solvation driver"
-            fc: ifort
+            fc: ifx
             cc: icx
             use_simint: 1
-          - os: ubuntu-20.04
-            experimental: true 
+          - os: ubuntu-22.04
+            experimental: true
             mpi_impl: mpich
             armci_network: MPI-PR
             nwchem_modules: "tinyqmpw python"
             fc: gfortran-10
             cc: gcc-10
             use_libxc: 1
-          - os: macos-11
-            experimental: true 
+          - os: macos-15
+            experimental: true
             mpi_impl: openmpi
             armci_network: MPI-PR
             nwchem_modules: "qmandpw qmd"
-            fc: gfortran-10
-            cc: gcc-10
-          - os: macos-12
+            fc: gfortran-13
+            xcode_version: 15.0.1
+          - os: macos-latest
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-PR
             nwchem_modules: "tce"
-            fc: gfortran-11
-            cc: gcc-11
-            xcode_version: 13.4.1
-          - os: macos-12
+            fc: gfortran-12
+            cc: gcc-12
+            xcode_version: 15.4
+          - os: macos-latest
+            experimental: true
+            mpi_impl: openmpi
+            armci_network: MPI-TS
+            nwchem_modules: "tinyqmpw python"
+            fc: gfortran-14
+            cc: gcc-14
+            xcode_version: 15.4
+          - os: macos-latest
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
-            fc: gfortran-11
-            xcode_version: 13.4.1
-          - os: macos-11
-            experimental: true
-            mpi_impl: openmpi
-            armci_network: MPI-TS
-            nwchem_modules: "tinyqmpw"
-            fc: gfortran-9
+            fc: gfortran-14
             blas: "accelerate"
             blas_size: 4
-          - os: macos-12
-            experimental: true
-            mpi_impl: mpich
-            armci_network: MPI-PT
-            nwchem_modules: "nwdft solvation driver"
-            fc: ifort
-            xcode_version: 14.0.1
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
@@ -319,14 +339,14 @@ jobs:
             cc: gcc-10
             use_openmp: 2
             blas: "build_openblas"
-          - os: ubuntu-22.04
+          - os: ubuntu-latest
             experimental: true
             mpi_impl: intel
             armci_network: MPI-TS
             nwchem_modules: "qmandpw qmd"
-            fc: ifort
+            fc: ifx
             use_openmp: 2
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
@@ -334,41 +354,135 @@ jobs:
             fc: nvfortran
             cc: gcc
             use_openmp: 2
+          - os: ubuntu-22.04
+            experimental: true
+            mpi_impl: mpich
+            armci_network: MPI-TS
+            nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
+            fc: nvfortran
+            cc: gcc
+          - os: ubuntu-latest
+            experimental: true
+            mpi_impl: openmpi
+            armci_network: MPI-TS
+            nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
+            fc: gfortran
+            cc: gcc
+          - os: ubuntu-latest
+            experimental: true
+            mpi_impl: intel
+            armci_network: MPI-TS
+            nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
+            fc: ifx
+          - os: ubuntu-latest
+            experimental: true
+            mpi_impl: build_mpich
+            armci_network: MPI-TS
+            nwchem_modules: "tinyqmpw"
+            fc: flang-20
+          - os: ubuntu-latest
+            experimental: true
+            mpi_impl: mpich
+            armci_network: MPI-TS
+            nwchem_modules: "tinyqmpw"
+            fc: flang-new-19
+          - os: ubuntu-latest
+            experimental: true
+            mpi_impl: mpich
+            armci_network: MPI-TS
+            nwchem_modules: "tinyqmpw"
+            fc: flang-new-18
+          - os: ubuntu-latest
+            experimental: true
+            mpi_impl: openmpi
+            armci_network: MPI-TS
+            nwchem_modules: "nwdft driver solvation"
+            fc: gfortran
+            cc: gcc
+            blas: "libopenblas64-pthread-dev"
+            blas_size: 8
+          - os: macos-latest
+            experimental: true
+            mpi_impl: openmpi
+            armci_network: MPI-TS
+            nwchem_modules: "nwdft driver solvation"
+            fc: gfortran
+            cc: gcc
+            blas: "brew_openblas"
+            blas_size: 4
+          - os: macos-latest
+            experimental: true
+            mpi_impl: openmpi
+            armci_network: MPI-TS
+            nwchem_modules: "all"
+            fc: gfortran-15
+            cc: gcc-15
+            blas: "build_openblas"
+            blas_size: 8
       fail-fast: false
     env:
-        MPI_IMPL: ${{ matrix.mpi_impl }}
-        ARMCI_NETWORK: ${{ matrix.armci_network }}
-        NWCHEM_MODULES: ${{ matrix.nwchem_modules }}
-        USE_SIMINT: ${{ matrix.use_simint }}
-        USE_LIBXC: ${{ matrix.use_libxc }}
-        USE_TBLITE: ${{ matrix.use_tblite }}
-        BUILD_PLUMED: ${{ matrix.build_plumed }}
-        FC: ${{ matrix.fc }}
-        CC: ${{ matrix.cc }}
-        COMEX_MAX_NB_OUTSTANDING: 4
-        SIMINT_MAXAM: 4
-        SIMINT_VECTOR: avx2
-        BLAS_ENV:  ${{ matrix.blas }}
-        BLAS_SIZE:  ${{ matrix.blas_size }}
-        USE_OPENMP:  ${{ matrix.use_openmp }}
+      MPI_IMPL: ${{ matrix.mpi_impl }}
+      ARMCI_NETWORK: ${{ matrix.armci_network }}
+      NWCHEM_MODULES: ${{ matrix.nwchem_modules }}
+      USE_PEIGS: ${{ matrix.use_peigs }}
+      USE_SIMINT: ${{ matrix.use_simint }}
+      USE_LIBXC: ${{ matrix.use_libxc }}
+      USE_TBLITE: ${{ matrix.use_tblite }}
+      BUILD_PLUMED: ${{ matrix.build_plumed }}
+      FC: ${{ matrix.fc }}
+      CC: ${{ matrix.cc }}
+      COMEX_MAX_NB_OUTSTANDING: 4
+      SIMINT_MAXAM: 4
+      BLAS_ENV: ${{ matrix.blas }}
+      BLAS_SIZE: ${{ matrix.blas_size }}
+      USE_OPENMP: ${{ matrix.use_openmp }}
+      XCODE_VERSION: ${{ matrix.xcode_version }}
     continue-on-error: ${{ matrix.experimental }}
     steps:
+      - name: pkg cleanup
+        run: |
+          df -h
+          if [[ $(uname -s) == "Linux" ]]; then
+          ubuntu_ver=$(cat /etc/os-release | grep VERSION_ID |cut -d \" -f 2)
+          dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
+          sudo apt-get purge -y firefox || true
+          sudo apt-get purge -y microsoft-edge-stable dotnet-sdk-* google-chrome-stable firefox || true
+          sudo apt-get purge -y azure-cli || tru
+          sudo apt-get purge -y google-cloud-cli|| true
+          sudo apt-get purge -y temurin-*jdk openjdk-*
+          sudo apt-get purge -y llvm-*-dev
+          sudo apt-get -y clean
+          sudo apt-get autoremove -y
+          dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
+          df -h
+          fi
+        shell: bash
       - name: Checkout code
-        uses: actions/checkout@v3
+        uses: actions/checkout@v7
         with:
-          fetch-depth: 40
+          show-progress:
+          fetch-depth: 200
+      - name: Install Python
+        uses: actions/setup-python@v7
+        with:
+          python-version: "3.12"
       - name: Get Instruction
         id: get-simd
         run: |
+          ./travis/cpuinfo.sh
           echo "simd=$(./travis/guess_simd.sh)" >> $GITHUB_ENV
+          echo "microarch=$(cat /tmp/microarch_$(id -u).txt)" >> $GITHUB_ENV
+          if [[ ! -z $USE_OPENMP ]]; then
+          echo "openmp=-openmp$USE_OPENMP" >> $GITHUB_ENV
+          fi
         shell: bash
       - name: Setup cache
         id: setup-cache
-        uses: actions/cache@v3
+        uses: actions/cache@v6
         with:
           path: |
             ~/cache
-          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
+          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.openmp }}${{ env.simd }}${{ env.microarch}}-nwchemcache-v003
       - name: build environment
         run: |
           pwd
@@ -378,6 +492,11 @@ jobs:
         if: steps.setup-cache.outputs.cache-hit == 'true'
         run: |
           ./travis/cache_fetch.sh
+      - name: get external files
+        if: steps.setup-cache.outputs.cache-hit != 'true'
+        run: |
+          mkdir -p ~/cache
+          NWCHEM_TOP=$(pwd) ./contrib/getfiles.nwchem ~/cache
       - name: compile
         id: compile
         run: |
@@ -389,20 +508,17 @@ jobs:
         run: |
           ./travis/compile_check.sh
       - name: store cache
+        if: ${{ (steps.setup-cache.outputs.cache-hit != 'true') }}
         run: |
           ./travis/cache_store.sh
       - name: qa_test
         id: qa_test
         if: steps.compile.conclusion == 'success'
         run: |
+          if [[ $FC != 'nvfortran' && ${{ env.microarch}} != 'Zen4' ]]; then
           ./travis/run_qas.sh
+          fi
       - name: Check if QA testing has failed
-#        if: steps.qa_test.outcome == 'failure' || steps.qa_test.outcome == 'cancelled'
-        if: ${{ failure() }} &&  steps.qa_test.outcome == 'failure'
+        if: ${{ failure() &&  steps.qa_test.outcome == 'failure' }}
         run: |
           ./travis/check_qas.sh
-  
-
-
-
-     

.github/workflows/github_actions_archs.yml

@@ -1,150 +0,0 @@
-name: NWChem_CI_archs
-
-on:
-  push:
-    paths-ignore:
-      - .gitlab-ci.yml
-  pull_request:
-  release:
-  schedule:
-    - cron: '0 0 * * SUN'
-  repository_dispatch:
-    types: [backend_automation]
-  workflow_dispatch:
-jobs:
-  build_archs:
-    if: |
-      github.event_name == 'schedule' ||
-      (!contains(github.event.head_commit.message, 'ci skip') && (contains(github.event.head_commit.message, 'do_extra_archs')||github.event_name == 'workflow_dispatch'))
-    runs-on: ubuntu-latest
-    strategy:
-      matrix:
-        include:
-          - arch: aarch64
-            distro_short: ubuntu
-            distro: ubuntu20.04
-            ftarget: " TARGET=ARMV8"
-            blas: "build_openblas"
-            scalapack: "off"
-            nwchem_modules: "tinyqmpw"
-            mpi_impl: "openmpi"
-            fc: "gfortran"
-          - arch: aarch64
-            distro_short: ubuntu
-            distro: ubuntu20.04
-            ftarget: " TARGET=ARMV8"
-            blas: "build_openblas"
-            scalapack: "off"
-            nwchem_modules: "tinyqmpw"
-            mpi_impl: "mpich"
-            fc: "nvfortran"
-          - arch: ppc64le
-            distro_short: ubuntu
-            distro: ubuntu20.04
-            blas: "build_openblas"
-            scalapack: "on"
-            ftarget: " TARGET=POWER8"
-            nwchem_modules: "tinyqmpw"
-            mpi_impl: "openmpi"
-            fc: "gfortran"
-
-      fail-fast: false
-    steps: 
-      - name: Setup cache
-        id: setup-cache
-        uses: actions/cache@v3
-        with:
-          path: |
-            ~/cache
-          key: ${{ runner.os }}-${{ matrix.mpi_impl}}-${{ matrix.distro}}-${{ matrix.arch}}-nwchem-v009
-      - uses: actions/checkout@v3
-        name: Checkout
-        with:
-          fetch-depth: 40
-      - name: tools_checkout
-        run: |
-          ls -l
-          cd src/tools
-          ./get-tools-github
-          cd ..
-          make USE_INTERNALBLAS=y nwchem_config NWCHEM_MODULES="${{ matrix.nwchem_modules }}"
-      - name: reconfig when needed
-        if: steps.setup-cache.outputs.cache-hit != 'true'
-        run: |
-          cd src
-          make USE_INTERNALBLAS=y nwchem_config NWCHEM_MODULES="nwdft driver solvation"
-      - uses: uraimo/run-on-arch-action@v2
-        name: Build and Test NWChem
-        id: build
-        with:
-          arch: ${{ matrix.arch }}
-          distro: ${{ matrix.distro }}
-          # Not required, but speeds up builds
-          githubToken: ${{ github.token }}
-          # Create cached/volume directories on host
-          setup: |
-            mkdir -p ~/cache
-          # Mount the ~/cache directory as  ..nwchem/cache in the container
-          dockerRunArgs: |
-            --volume "${HOME}/cache:/home/runner/work/nwchem/nwchem/cache"
-          #environment      
-          env: |
-            FORCETARGET: ${{ matrix.ftarget }}
-            COMEX_MAX_NB_OUTSTANDING: 4
-            SIMINT_MAXAM: 4
-            MPI_IMPL: ${{ matrix.mpi_impl }}
-            ARMCI_NETWORK: MPI-TS
-            FC: ${{ matrix.fc }}
-            DISTR: ${{ matrix.distro_short }}
-            BLAS_ENV:  ${{ matrix.blas }}
-            SCALAPACK_ENV:  ${{ matrix.scalapack }}
-            DEBIAN_FRONTEND: noninteractive
-          shell: /bin/sh
-          install: |
-            case "${{ matrix.distro }}" in
-            ubuntu*|jessie|stretch|buster)
-            apt-get update -q -y 
-            ln -fs /usr/share/zoneinfo/America/Los_Angeles /etc/localtime
-            export DEBIAN_FRONTEND=noninteractive
-            apt-get install -y tzdata apt-utils
-            dpkg-reconfigure --frontend noninteractive tzdata
-            DEBIAN_FRONTEND=noninteractive apt-get install -q -y sudo git  gfortran curl wget unzip perl rsync python3-dev python-dev cmake libnuma1
-            ;;
-            fedora*)
-            dnf -y update
-            dnf -y install git  which sudo curl wget unzip openblas-serial64  perl python3-devel gcc-gfortran unzip cmake patch time
-            ;;
-            esac
-          run: |
-            pwd
-            df
-            ls -lrt
-            uname -a
-            lscpu
-            ./travis/build_env.sh
-            echo ' done build_env '
-            mkdir -p cache/libext/lib || true
-            mkdir -p src/libext/lib || true
-            ls -Rl src/libext || true
-            ls -lRrt cache
-            df cache
-            rsync -av cache/libext/lib/* src/libext/lib/.   || true
-            echo "cache fetched"
-            ls -Rl cache/libext/lib/ ||true
-            ./travis/compile_nwchem.sh
-            echo ' done compiling'
-            rsync -av src/libext/lib/*  cache/libext/lib/. || true
-            echo "cache stored"
-            ls -l cache/libext/lib/
-            ./travis/run_qas.sh
-      
-      - name: Cache check
-        run: |
-          pwd
-          echo HOME is $HOME || true
-          ls -l ~/  || true
-          ls -Rl ~/cache || true
-          ls -l ~/ || true
-          ls -l ~/work/  || true
-          ls -l ~/work/nwchem  || true
-          

.github/workflows/lint_python.yml

@@ -11,11 +11,10 @@ jobs:
   lint_python:
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v3
-      - uses: actions/setup-python@v4
+      - uses: actions/checkout@v7
+      - uses: actions/setup-python@v7
         with:
-          python-version: '3.11'
-          check-latest: true
+          python-version: '3.12.3'
       - run: pip install --upgrade pip wheel
       - run: pip install bandit black codespell flake8 flake8-2020 flake8-bugbear
                          flake8-comprehensions isort mypy pytest pyupgrade safety
@@ -36,4 +35,4 @@ jobs:
       - run: pytest . || true
       - run: pytest --doctest-modules . || true
       - run: shopt -s globstar && pyupgrade --py36-plus **/*.py || true
-      - run: safety check
+#     - run: safety check

.github/workflows/nwchem_releasetar.yaml

@@ -0,0 +1,98 @@
+name: NWChem_Release_Tar
+
+on:
+  workflow_dispatch:
+    inputs:
+      nwchem_version:
+        description: 'Release version'
+        required: true
+        default: 'nightly'
+        type: choice
+        options:
+          - nightly
+          - 7.2.4
+          - 7.3.0
+          - 7.3.1
+          - 7.3.2
+          - 7.3.3
+      branch:
+        description: 'branch of NWChem repository'
+        required: true
+        default: 'master'
+        type: choice
+        options:
+          - master
+          - hotfix/release-7-2-0
+          - release-7-3-0
+          - hotfix/release-7-3-0
+
+jobs:
+  do_tar:
+    runs-on: ubuntu-latest
+    steps:
+      - name: Checkout code
+        uses: actions/checkout@v7
+        with:
+          show-progress:
+          fetch-depth: 200
+      - name: check if tag exists
+        run: |
+          echo "checking if branch" ${{ github.event.inputs.branch }} "exists"
+          ls -lart
+          env
+          if ! git ls-remote --exit-code --heads \
+          origin \
+          refs/heads/${{ github.event.inputs.branch }}
+          then
+              echo branch is not there
+              git checkout -b ${{ github.event.inputs.branch }}
+              git push origin  ${{ github.event.inputs.branch }}
+          else
+              echo branch is there
+          fi
+          cd $HOME
+      - name: install pkg
+        run: |
+          sudo apt-get install -y curl make perl bash bzip2 tar gzip openmpi-bin
+      - name: grab script
+        run: |
+          env|grep GITHUB
+          curl -LJO https://raw.githubusercontent.com/$GITHUB_REPOSITORY_OWNER/nwchem/$GITHUB_REF_NAME/contrib/git.nwchem/dotar_release.sh
+          chmod +x ./dotar_release.sh
+      - name: generate date
+        run: |
+          export TZ='America/Los_Angeles'
+          echo "input_date=$(date +%Y-%m-%d)" >>  $GITHUB_ENV
+      - name: generate tempdir name
+        run: |
+          echo "tmpdir_name=temp.${{ env.input_date }}" >>  $GITHUB_ENV
+      - name: run script
+        run: |
+          ./dotar_release.sh ${{ github.event.inputs.nwchem_version }} ${{ env.input_date }} ${{ github.event.inputs.branch }}
+      - name: check tempdir
+        run: |
+          ls -lrt ${{ env.tmpdir_name }}/*tar*
+      - name: Upload artifacts
+        uses: actions/upload-artifact@v7
+        with:
+          name: nwchem-tarball
+          path: ${{ env.tmpdir_name }}/*tar*
+      - if: github.event.inputs.release_version == 'nightly'
+        name: Nightly
+        uses: softprops/action-gh-release@v3
+        with:
+          prerelease: true
+          name: nightly
+          tag_name: nightly
+          files: ${{ env.tmpdir_name }}/*tar*
+          fail_on_unmatched_files: true
+      - if: github.event.inputs.release_version != 'nightly'
+        name: Release 
+        uses: softprops/action-gh-release@v3
+        with:
+          prerelease: true
+          draft: true
+          name: NWChem ${{ github.event.inputs.nwchem_version }}
+          tag_name: v${{ github.event.inputs.nwchem_version }}-release
+          files: ${{ env.tmpdir_name }}/*tar*
+          fail_on_unmatched_files: true

QA/doafewqmtests.mpi

@@ -57,6 +57,9 @@ fi
 #
 #--- localization tests
 ./runtests.mpi.unix procs $np localize-ibo-aa
+./runtests.mpi.unix procs $np localize-ibo-allyl
+./runtests.mpi.unix procs $np localize-pm-allyl
+./runtests.mpi.unix procs $np localize-pm-aa
 #
 #--- relativity tests
 ./runtests.mpi.unix procs $np x2c-h2se

QA/dolibxctests.mpi

@@ -38,6 +38,12 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np libxc_rscan
 let "myexit+=$?"
+./runtests.mpi.unix procs $np libxc_scanl
+let "myexit+=$?"
 ./runtests.mpi.unix procs $np libxc_waterdimer_bmk
+let "myexit+=$?"
+./runtests.mpi.unix procs $np libxc_h2o_cf22d
+let "myexit+=$?"
+./runtests.mpi.unix procs $np libxc_ch3_cf22d
 fi
 exit $myexit

QA/doqmtests.mpi

@@ -72,6 +72,8 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np h2o_diag_to_cg_ub3lyp h2o_cg_to_diag_ub3lyp
 let "myexit+=$?"
+./runtests.mpi.unix procs $np h2o_cg_opt_cosmo
+let "myexit+=$?"
 #
 #---   small tests that should fail!
 echo ' '
@@ -90,6 +92,8 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np dft_siosi3
 let "myexit+=$?"
+./runtests.mpi.unix procs $np adft_he2+
+let "myexit+=$?"
 ./runtests.mpi.unix procs $np adft_siosi3
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np dft_cr2
@@ -190,6 +194,8 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np tddft_ac_co
 let "myexit+=$?"
+./runtests.mpi.unix procs $np h2o_bnl2007_tddft
+let "myexit+=$?"
 ./runtests.mpi.unix procs $np dft_xdm1
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np natom_iorb
@@ -340,10 +346,20 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np cho_bp_props
 let "myexit+=$?"
+./runtests.mpi.unix procs $np dft_hyperf_zno
+let "myexit+=$?"
+./runtests.mpi.unix procs $np dft_hyperf_zno6bq
+let "myexit+=$?"
 ./runtests.mpi.unix procs $np prop_cg_nh3_b3lyp
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np localize-ibo-aa
 let "myexit+=$?"
+./runtests.mpi.unix procs $np localize-ibo-allyl
+let "myexit+=$?"
+./runtests.mpi.unix procs $np localize-pm-allyl
+let "myexit+=$?"
+./runtests.mpi.unix procs $np localize-pm-aa
+let "myexit+=$?"
 #
 #--- range-separated functionals tests
 ./runtests.mpi.unix procs $np acr-camb3lyp-cdfit
@@ -567,6 +583,11 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np gw_openshell
 let "myexit+=$?"
+./runtests.mpi.unix procs $np gw_symmetry
+let "myexit+=$?"
+# BSE
+./runtests.mpi.unix procs $np bse_ethene
+let "myexit+=$?"
 # x2c
 ./runtests.mpi.unix procs $np x2c-h2se
 let "myexit+=$?"
@@ -582,11 +603,23 @@ if [[ ! -z "${USE_TBLITE}" ]]; then
 let "myexit+=$?"
 ./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 $np dft_siosi3_elpa
+let "myexit+=$?"
 fi
+./runtests.mpi.unix procs $np dft_formaldehyde_mom
+let "myexit+=$?"
+./runtests.mpi.unix procs $np dft_boron_imom
+let "myexit+=$?"
+./runtests.mpi.unix procs $np dft_napht_masvp
+let "myexit+=$?"
 #--- if we only want quick tests get out now!
 if [[ "$what" == "fast" ]]; then
     echo
@@ -617,6 +650,21 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np back_to_atguess
 let "myexit+=$?"
+np_small8=$(get_limit $np 8)
+./runtests.mpi.unix procs $np_small8 chem_library_h4_sto6g_0.000
+let "myexit+=$?"
+./runtests.mpi.unix procs $np dft_pt13_spinsetf
+let "myexit+=$?"
+# dielectric const bug  https://github.com/nwchemgit/nwchem/issues/776
+./runtests.mpi.unix procs $np ch4-scf-dft-prop
+let "myexit+=$?"
+./runtests.mpi.unix procs $np ch4-dft-scf-prop
+let "myexit+=$?"
+# superheavy elements check
+./runtests.mpi.unix procs $np dft_tennessine
+let "myexit+=$?"
+./runtests.mpi.unix procs $np ecp_freq
+let "myexit+=$?"
 #
 ./runtests.mpi.unix procs $np ccsdt_ompt_w3pvdz
 let "myexit+=$?"
@@ -654,6 +702,8 @@ 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 $np tddftgrad_phenoxy_radical
@@ -678,6 +728,24 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np udft_aoresp
 let "myexit+=$?"
+./runtests.mpi.unix procs $np water/water_md
+let "myexit+=$?"
+./runtests.mpi.unix procs $np water/water_pme
+let "myexit+=$?"
+./runtests.mpi.unix procs $np ethanol/ethanol_md
+let "myexit+=$?"
+./runtests.mpi.unix procs $np ethanol/ethanol_ti
+let "myexit+=$?"
+./runtests.mpi.unix procs $np prep/aal
+let "myexit+=$?"
+./runtests.mpi.unix procs $np prep/bpx
+let "myexit+=$?"
+./runtests.mpi.unix procs $np prep/caa
+let "myexit+=$?"
+./runtests.mpi.unix procs $np prep/fsc
+let "myexit+=$?"
+./runtests.mpi.unix procs $np trypsin/trypsin_md
+let "myexit+=$?"
 echo 'The following  tests require few processors but a lot of time'
 ./runtests.mpi.unix procs $np ch4cl_zts
 let "myexit+=$?"
@@ -685,6 +753,26 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np mep-test
 let "myexit+=$?"
+./runtests.mpi.unix procs $np ActnAcntrl_VEMExc_TDB3LYP
+let "myexit+=$?"
+./runtests.mpi.unix procs $np H2COMetnl_VEMExcSSP_TDB3LYP-2
+let "myexit+=$?"
+./runtests.mpi.unix procs $np H2COMetnl_VEMExcSSP_TDB3LYP
+let "myexit+=$?"
+./runtests.mpi.unix procs $np H2COWat_VEMExc_CISHF
+let "myexit+=$?"
+./runtests.mpi.unix procs $np p2ta-vem-ri
+let "myexit+=$?"
+./runtests.mpi.unix procs $np bsse_sodft
+let "myexit+=$?"
+./runtests.mpi.unix procs $np dft_nio_r2scan
+let "myexit+=$?"
+./runtests.mpi.unix procs $np  cosmo_h2cco2_opt
+let "myexit+=$?"
+./runtests.mpi.unix procs $np  rt_tddft_dplot
+let "myexit+=$?"
+./runtests.mpi.unix procs $np  metagga_li4h4_1_m05_0
+let "myexit+=$?"
 if [[ "$what" != "flaky" ]]; then
     echo
     echo  "the number of failed tests is" $myexit

QA/nwparse.pl

@@ -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 = ();
@@ -312,7 +312,7 @@ foreach $filename (@FILES_TO_PARSE) {
 	}
         if (! $sgroup) {
 	if (/Total/ && /energy/) {
-	 if (/SCF/ || /DFT/ || /CCSD/ || /MP2/ || /MCSCF/ || /RIMP2/ || /RISCF/ || /BAND/ || /PAW/ || /PSPW/ || /WFN1/ || /xTB/ ) {
+	 if (/SCF/ || /DFT/ || /CCSD/ || /MP2/ || /MCSCF/ || /RIMP2/ || /RISCF/ || /BAND/ || /PAW/ || /WFN1/ || /xTB/ ) {
 		if ($debug) {print "\ndebug: $_";}
 		@line_tokens = split(' ');
 		$num_line_tokens = @line_tokens;
@@ -335,6 +335,30 @@ foreach $filename (@FILES_TO_PARSE) {
 	}
 	}
         if (! $sgroup) {
+	if (/Total/ && /energy/) {
+	 if ( /PSPW/  ) {
+		if ($debug) {print "\ndebug: $_";}
+		@line_tokens = split(' ');
+		$num_line_tokens = @line_tokens;
+		if ($debug) {
+		    print "debug:line_tokens: @line_tokens \n";
+		    print "debug:number     : $num_line_tokens \n";
+		}
+		for($itok = 0;$itok < ($num_line_tokens-1); $itok++){
+		    if (! $quiet) {
+			printf "%s ", @line_tokens[$itok];
+		    }
+		    printf FILE_OUTPUT "%s ", @line_tokens[$itok];
+		}
+#                                                    *** Assumes $itok was incremented above
+		if (! $quiet) {
+		    printf "%.5f\n", set_to_digits(@line_tokens[$itok],4);
+		}
+		printf FILE_OUTPUT "%.5f\n", set_to_digits(@line_tokens[$itok],4);
+	    }
+	}
+	}
+        if (! $sgroup) {
 	if (/total/ && /energy/) {
 	    if ( /MBPT/ || /LCCD/ || /CCD/ || /LCCSD/ || /CCSD/ || /CCSDT/ || /CCSDTQ/ || /QCISD/ || /CISD/ || /CISDT/ || /CISDTQ/ ) {
 		if ($debug) {print "\ndebug: $_";}
@@ -442,7 +466,7 @@ foreach $filename (@FILES_TO_PARSE) {
             }
             printf FILE_OUTPUT "%.10f\n", set_to_digits(@line_tokens[$itok],10);
         }
-	if (/isotropic =/ || /anisotropy =/ ) {
+	if (/sotropic =/ || /anisotropy =/ ) {
 		if ($debug) {print "\ndebug: $_";}
 		@line_tokens = split(' ');
 		$num_line_tokens = @line_tokens;
@@ -670,8 +694,6 @@ sub set_to_digits
     for ($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;}

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
+}
+

QA/runtests.mpi.unix

@@ -32,32 +32,15 @@
 export HYDRA_DEBUG=0
 # find memory leaks using  this glibc feature that
 # initialized memory blocks to non-zero values
-if [[ -z "${USE_ASAN}" ]]; then
+#if [[ -z "${USE_ASAN}"  ]] && [[ "${FC}" != "flang-new-20"  ]]; then
+if [[ -z "${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
@@ -74,8 +57,6 @@ else
   NONSTD_MPI=0
 fi
 
- NWCHEM_PROJ_PATH=${NWCHEM_TOP}/bin/${NWCHEM_TARGET}
-
 if [[ $# -eq 0 ]] ; then
    goto USAGE
 fi
@@ -102,12 +83,6 @@ 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\"
@@ -225,6 +200,7 @@ do
   echo "     copying input and verified output files"
 
    OUTPUTFILE=${STUB}.out
+   ERRORFILE=${STUB}.err
    INPUTFILE=${STUB}.nw
 
 #
@@ -267,9 +243,11 @@ do
      md_test_run=0
   fi
 #MV
-
+  sync
   if [ ! -f $TESTDIR/$INPUTFILE ]; then
-    echo failed: cannot access $TESTDIR/$INPUTFILE
+      echo failed: cannot access $TESTDIR/$INPUTFILE
+      echo directory content
+      printf "$(ls -lrt $TESTDIR) \n"
     overall_status=1
     continue
   fi
@@ -354,17 +332,18 @@ 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> $OUTPUTFILE
+	  sync
         runstatus=$?
       fi
     else
-       $NWCHEM $INPUTFILE >& $OUTPUTFILE
+       $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE
        runstatus=$?
     fi
     [ -f $OUTPUTFILE ] && cp $OUTPUTFILE $TESTOUTPUTS/$OUTPUTFILE
@@ -393,19 +372,19 @@ 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
 #
@@ -415,6 +394,7 @@ sync
     echo "     NWChem execution failed"
     let "overall_status+=1"
     tail -50 $TESTOUTPUTS/$OUTPUTFILE
+    cat $TESTOUTPUTS/$ERRORFILE
     continue
   fi
    time=(60 "$x")
@@ -456,6 +436,13 @@ sync
       set overall_status = 1
       continue
     fi
+    # delete @GW lines for BSE tests
+    if [[ `grep -c 'NWChem BSE Module' ${STUB}.out` > 0 ]] ; then
+	rm -f sort.new
+	cat ${STUB}.ok.out.nwparse |grep -v @GW > sort.new && mv sort.new ${STUB}.ok.out.nwparse
+	rm -f sort.new
+	cat ${STUB}.out.nwparse |grep -v @GW > sort.new && mv sort.new ${STUB}.out.nwparse
+    fi
     #check if output is from EOMCCSD, since EOMCCSD output is non-deterministic
     if [[ `grep -c EOMCCSD ${STUB}.out.nwparse` > 0 ]] ; then
 	rm -f sort.new
@@ -466,6 +453,7 @@ sync
 
     diff -w ${STUB}.ok.out.nwparse ${STUB}.out.nwparse >& /dev/null
     diff1status=$?
+    cat ${ERRORFILE}
 #
   fi
 #

QA/tests/H2COMetnl_VEMExcSSP_TDB3LYP-2/H2COMetnl_VEMExcSSP_TDB3LYP-2.nw

@@ -0,0 +1,41 @@
+
+# Vertical Emission 
+
+echo 'VEM/SMD/TDDFT-B3LYP/6-311+G(d) vertical emission + SMSSP - formaldehyde in methanol'
+
+start H2COMetnl_VEMExcSSP_TDB3LYP-2
+
+geometry nocenter
+  O    0.0000000000    0.0000000000    0.6743110000
+  C    0.0000000000    0.0000000000   -0.5278530000
+  H    0.0000000000    0.9370330000   -1.1136860000
+  H    0.0000000000   -0.9370330000   -1.1136860000
+symmetry c1
+end
+
+basis
+ * library 6-311+G* 
+end
+
+dft
+ XC b3lyp
+end
+
+cosmo
+ do_cosmo_vem 2
+ solvent methanol
+end
+
+tddft
+ nroots 10
+ target 1
+ singlet
+ notriplet
+ algorithm 1
+ civecs
+ grad
+  root 1
+  solve_thresh 1d-05
+ end
+end
+task tddft gradient

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

QA/tests/back_to_atguess/back_to_atguess.nw

@@ -26,16 +26,16 @@ end
 
 scf; print low; end
 
-#task scf optimize
 dft
-vectors input hcore
-maxiter 1
+ direct
+ vectors input hcore
+ maxiter 1
 end
 task dft ignore
 
 set back_to_atguess 2
 dft
-maxiter 99
+ maxiter 99
 end
 task dft
 

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 gradient

QA/tests/bse_ethene/bse_ethene.nw

@@ -0,0 +1,45 @@
+title "ethene BSE"
+memory total 2000 mb
+start
+
+set lindep:n_dep 0
+
+geometry
+H 0.000000 0.923274 1.238289
+H 0.000000 -0.923274 1.238289
+H 0.000000 0.923274 -1.238289
+H 0.000000 -0.923274 -1.238289
+C 0.000000 0.000000 0.668188
+C 0.000000 0.000000 -0.668188
+end
+
+basis "ao basis" spherical bse
+ * library aug-cc-pvtz
+end
+
+basis "ri basis" spherical bse
+ * library aug-cc-pvtz-rifit
+end
+
+dft
+  direct
+  xc pbe0
+  tolerances acccoul 10
+  convergence energy 1d-8
+  grid fine
+end
+
+gw
+  evgw 5
+  method analytic
+  states alpha occ -1 vir -1
+end
+
+task gw
+
+bse
+ nroots 12
+ method davidson
+end
+
+task bse

QA/tests/bsse_sodft/bsse_sodft.nw

@@ -0,0 +1,127 @@
+start 
+
+geometry 
+  Ra      0.44112072      1.06625414      0.40297364
+   O      1.57481988     -0.66570916     -0.89280916
+   O      1.50039128     -1.64161292      1.11637279
+   O     -2.21724142     -2.67822297      0.25046637
+   O     -1.22301820     -0.68530359      0.52622599
+   C      1.19554877     -1.59874464     -0.08580611
+   C      0.03135780     -2.44530395     -0.55066596
+   H      0.16250172     -3.50248862     -0.32141090
+   H     -0.05260122     -2.31432742     -1.63550306
+   C     -1.26910927     -1.93154054      0.12183222
+end
+
+basis spherical 
+ Ra s
+ 1.174730E+01  1.388300E-02 -2.387000E-03  0.000000E+00  0.000000E+00
+ 7.338780E+00 -1.038390E-01  2.731800E-02  0.000000E+00  0.000000E+00
+ 4.585540E+00  2.822150E-01 -8.981400E-02  0.000000E+00  0.000000E+00
+ 1.700550E+00 -7.370750E-01  2.774530E-01  0.000000E+00  0.000000E+00
+ 4.192610E-01  8.827450E-01 -4.619600E-01  0.000000E+00  0.000000E+00
+ 1.985340E-01  4.498920E-01 -3.389120E-01  1.000000E+00  0.000000E+00
+ 4.823600E-02  1.151500E-02  7.175600E-01  0.000000E+00  0.000000E+00
+ 2.013700E-02 -2.424000E-03  5.147290E-01  0.000000E+00  1.000000E+00
+ Ra p
+ 7.842400E+00 -8.652000E-03  2.053000E-03  0.000000E+00
+ 4.887000E+00  4.426400E-02 -1.167300E-02  0.000000E+00
+ 1.713100E+00 -2.499090E-01  7.158700E-02  0.000000E+00
+ 4.303400E-01  6.353660E-01 -2.082420E-01  0.000000E+00
+ 1.838000E-01  4.899730E-01 -2.214380E-01  0.000000E+00
+ 4.836300E-02  4.619900E-02  5.170550E-01  0.000000E+00
+ 1.938200E-02 -8.439000E-03  6.171140E-01  1.000000E+00
+ Ra d
+ 2.892610E-01  2.749660E-01  0.000000E+00
+ 9.429200E-02  5.213390E-01  0.000000E+00
+ 3.016700E-02  4.301910E-01  1.000000E+00
+ O library cc-pvdz
+ C library cc-pvdz
+ H library cc-pvdz
+ bqRa s
+ 1.174730E+01  1.388300E-02 -2.387000E-03  0.000000E+00  0.000000E+00
+ 7.338780E+00 -1.038390E-01  2.731800E-02  0.000000E+00  0.000000E+00
+ 4.585540E+00  2.822150E-01 -8.981400E-02  0.000000E+00  0.000000E+00
+ 1.700550E+00 -7.370750E-01  2.774530E-01  0.000000E+00  0.000000E+00
+ 4.192610E-01  8.827450E-01 -4.619600E-01  0.000000E+00  0.000000E+00
+ 1.985340E-01  4.498920E-01 -3.389120E-01  1.000000E+00  0.000000E+00
+ 4.823600E-02  1.151500E-02  7.175600E-01  0.000000E+00  0.000000E+00
+ 2.013700E-02 -2.424000E-03  5.147290E-01  0.000000E+00  1.000000E+00
+ bqRa p
+ 7.842400E+00 -8.652000E-03  2.053000E-03  0.000000E+00
+ 4.887000E+00  4.426400E-02 -1.167300E-02  0.000000E+00
+ 1.713100E+00 -2.499090E-01  7.158700E-02  0.000000E+00
+ 4.303400E-01  6.353660E-01 -2.082420E-01  0.000000E+00
+ 1.838000E-01  4.899730E-01 -2.214380E-01  0.000000E+00
+ 4.836300E-02  4.619900E-02  5.170550E-01  0.000000E+00
+ 1.938200E-02 -8.439000E-03  6.171140E-01  1.000000E+00
+ bqRa d
+ 2.892610E-01  2.749660E-01  0.000000E+00
+ 9.429200E-02  5.213390E-01  0.000000E+00
+ 3.016700E-02  4.301910E-01  1.000000E+00
+ bqO library O cc-pvdz
+ bqC library C cc-pvdz
+ bqH library H cc-pvdz
+end
+
+
+dft
+ direct
+end
+
+bsse
+  mon ra 1 
+  charge 2
+  mon malonate 2 3 4 5 6 7 8 9 10
+  charge -2
+end
+ecp
+Ra nelec 78 
+Ra ul
+2      1.00000000              0.000000000
+Ra S
+2     4.050730190             84.553966136
+2     2.183125393              6.570871174
+Ra P
+2     4.912257494             52.355105424
+2     5.028625662            104.705297690
+2     2.274507705              8.945169440
+2     1.776652685             18.106864155
+Ra D 
+2     1.863529799              5.300115757
+2     1.603971106              7.970570122
+2     0.690407250              1.680466360
+2     0.732716750              2.824510060
+Ra F
+2     8.103105878              6.519691354
+2     7.869446766              9.510581379
+2     1.394055589             -2.922060062
+2     1.337145152             -3.657363669
+Ra G 
+2     1.857939793             -5.335911193
+2     1.821609586             -6.450124889
+end
+#task dft energy
+
+so
+Ra P
+2     4.912257494           -104.710210847 
+2     5.028625662            104.705297690 
+2     2.274507705            -17.890338879
+2     1.776652685             18.106864155
+Ra D 
+2     1.863529799             -5.300115757 
+2     1.603971106              5.313713415
+2     0.690407250             -1.680466360
+2     0.732716750              1.883006707
+Ra F 
+2     8.103105878             -4.346460903
+2     7.869446766              4.755290690 
+2     1.394055589              1.948040042
+2     1.337145152             -1.828681835
+Ra G 
+2     1.857939793              2.667955597 
+2     1.821609586             -2.580049956 
+end
+
+task sodft energy

QA/tests/carbon-frac-so/carbon-frac-so.nw

@@ -24,7 +24,7 @@ dft
 end
 
 relativistic
- zora
+ zora on
 end
 task sodft energy
 

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

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

QA/tests/ch2_props4_bp/ch2_props4_bp.nw

@@ -42,7 +42,7 @@ dft
  grid xfine
  direct
  xc becke88 perdew86
- convergence energy 1e-8 diis 80 ncyds 80 damp 0
+ convergence energy 1e-8 
 end
 
 task dft property

QA/tests/ch3_m06-hf/ch3_m06-hf.nw

@@ -1,7 +1,7 @@
 echo
 title "M06-HF/6-31+G* CH3 force "
 
-start ch3
+start 
 
 geometry
      C     0.000000    0.000000    0.000000

QA/tests/ch3f-lc-wpbe/ch3f-lc-wpbe.nw

@@ -1,5 +1,5 @@
 echo
-start ch3f-lc-wpbe
+start 
 title ch3f-lc-wpbe
 
 geometry notrans noautoz units angstrom nocenter

QA/tests/ch3f-lc-wpbeh/ch3f-lc-wpbeh.nw

@@ -1,5 +1,5 @@
 echo
-start ch3f-lc-wpbeh
+start
 title ch3f-lc-wpbeh
 
 geometry notrans noautoz units angstrom nocenter

QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.nw

@@ -1,6 +1,6 @@
 echo
 
-start ch3f_cosmo_efg_1
+start 
 title ch3f_cosmo_efg_1
 
 geometry noautoz units angstrom nocenter

QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.nw

@@ -1,6 +1,6 @@
 echo
 
-start ch3f_cosmo_efg_2
+start
 title ch3f_cosmo_efg_2
 
 geometry noautoz units angstrom nocenter

QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw

@@ -1,6 +1,6 @@
 echo
 
-start ch3f_notrans_bq
+start
 title ch3f_notrans_bq
 
 geometry noautoz units angstrom nocenter
@@ -24,7 +24,74 @@ dft
 end
 
 bq
- load bq_charges
+  1.84775906502257       0.541196100146197       0.541196100146197       2.402225750307932E-003
+ 0.541196100146197        1.84775906502257       0.541196100146197       2.340440231936370E-003
+  1.15470053837925        1.15470053837925        1.15470053837925      -2.229500828889751E-003
+ -1.84775906502257       0.541196100146197       0.541196100146197       1.251753089125840E-003
+ -1.84775906502257      -0.541196100146197       0.541196100146197       1.251752729896357E-003
+ 0.541196100146197       -1.84775906502257       0.541196100146197       2.340440248656548E-003
+  1.84775906502257      -0.541196100146197       0.541196100146197       2.402232144015150E-003
+  1.15470053837925       -1.15470053837925        1.15470053837925      -2.229499399085493E-003
+ 0.541196100146197       0.541196100146197       -1.84775906502257       5.691435832485188E-003
+ 0.541196100146197        1.84775906502257      -0.541196100146197       2.407522319053154E-003
+  1.15470053837925        1.15470053837925       -1.15470053837925       4.098859895536265E-003
+-0.541196100146197       0.541196100146197       -1.84775906502257       6.872528263116542E-003
+ -1.84775906502257       0.541196100146197      -0.541196100146197       4.342143168123500E-003
+-0.541196100146197      -0.541196100146197       -1.84775906502257       6.872527593439298E-003
+ -1.84775906502257      -0.541196100146197      -0.541196100146197       4.342142600524549E-003
+ 0.541196100146197      -0.541196100146197       -1.84775906502257       5.691435494322854E-003
+ 0.541196100146197       -1.84775906502257      -0.541196100146197       2.407521411196576E-003
+  1.15470053837925       -1.15470053837925       -1.15470053837925       4.098860107325336E-003
+ 0.465428653867602       0.465428653867602        2.97207282235261      -9.546031989698498E-003
+  1.58907282235182       0.465428653867602        1.84842865386839      -1.042246107387843E-002
+ 0.465428653867602        1.58907282235182        1.84842865386839      -1.066014372638094E-002
+ 0.993042479524280       0.993042479524280        2.37604247952507      -1.153533707161643E-002
+-0.465428653867602       0.465428653867602        2.97207282235261      -9.558150002409577E-003
+-0.465428653867602        1.58907282235182        1.84842865386839      -1.057860241207540E-002
+ -1.58907282235182       0.465428653867602        1.84842865386839      -1.095568344503917E-002
+-0.993042479524280       0.993042479524280        2.37604247952507      -1.161626614156083E-002
+-0.465428653867602      -0.465428653867602        2.97207282235261      -9.558150003666936E-003
+ -1.58907282235182      -0.465428653867602        1.84842865386839      -1.095568353062446E-002
+-0.465428653867602       -1.58907282235182        1.84842865386839      -1.057860250391407E-002
+-0.993042479524280      -0.993042479524280        2.37604247952507      -1.161626621910469E-002
+ 0.465428653867602      -0.465428653867602        2.97207282235261      -9.546031938676208E-003
+ 0.465428653867602       -1.58907282235182        1.84842865386839      -1.066014349921333E-002
+  1.58907282235182      -0.465428653867602        1.84842865386839      -1.042246069009446E-002
+ 0.993042479524280      -0.993042479524280        2.37604247952507      -1.153533680958867E-002
+  2.22904334821125       0.351777452191907       1.777452191707953E-003  4.284974904853939E-003
+  1.77855532241689       0.750555322416307       0.400555322416108       1.491749267005234E-003
+  2.22904334821125      -0.351777452191907       1.777452191707953E-003  4.284976344113607E-003
+  1.77855532241689      -0.750555322416307       0.400555322416108       1.491760140765194E-003
+  1.37977745219249       0.351777452191908       -1.55104334821086       3.209514288487084E-003
+  2.22904334821125       0.351777452191907      -0.701777452192107       4.680138714919202E-003
+  1.37977745219249        1.20104334821066      -0.701777452192107       1.622423623804581E-003
+  1.77855532241689       0.750555322416307       -1.10055532241651       4.584825216133325E-003
+  1.37977745219249      -0.351777452191908       -1.55104334821086       3.209514404546292E-003
+  1.37977745219249       -1.20104334821066      -0.701777452192107       1.622425573965948E-003
+  2.22904334821125      -0.351777452191907      -0.701777452192107       4.680139247490079E-003
+  1.77855532241689      -0.750555322416307       -1.10055532241651       4.584825824007589E-003
+-0.162222547808386        2.09104334821117       1.777452191707953E-003  2.614530344880845E-003
+-0.865777452192200        2.09104334821117       1.777452191707953E-003  4.493691842964546E-003
+ -1.71504334821096        1.24177745219241       1.777452191707953E-003  3.405807037640817E-003
+ -1.26455532241660        1.64055532241681       0.400555322416108       3.799853359020928E-003
+-0.162222547808385        1.24177745219241       -1.55104334821086       2.279072849775047E-003
+-0.162222547808386        2.09104334821117      -0.701777452192107       4.305354348860498E-003
+ 0.236555322416014        1.64055532241681       -1.10055532241651       1.956928110172396E-003
+-0.865777452192201        1.24177745219241       -1.55104334821086       5.274528779024176E-003
+-0.865777452192200        2.09104334821117      -0.701777452192107       4.671045598757887E-003
+ -1.71504334821096        1.24177745219241      -0.701777452192107       4.371801734843838E-003
+ -1.26455532241660        1.64055532241681       -1.10055532241651       4.942898768175527E-003
+ -1.71504334821096       -1.24177745219241       1.777452191707953E-003  3.405805847668528E-003
+-0.865777452192200       -2.09104334821117       1.777452191707953E-003  4.493690287770890E-003
+ -1.26455532241660       -1.64055532241681       0.400555322416108       3.799852120341229E-003
+-0.162222547808386       -2.09104334821117       1.777452191707953E-003  2.614528748047715E-003
+-0.865777452192201       -1.24177745219241       -1.55104334821086       5.274527097879694E-003
+ -1.71504334821096       -1.24177745219241      -0.701777452192107       4.371800429616148E-003
+-0.865777452192200       -2.09104334821117      -0.701777452192107       4.671043749552482E-003
+ -1.26455532241660       -1.64055532241681       -1.10055532241651       4.942897072592553E-003
+-0.162222547808385       -1.24177745219241       -1.55104334821086       2.279069161052804E-003
+-0.162222547808386       -2.09104334821117      -0.701777452192107       4.305352500413284E-003
+ 0.236555322416014       -1.64055532241681       -1.10055532241651       1.956924619041098E-003
 end
 
 relativistic

QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw

@@ -1,6 +1,6 @@
 echo
 
-start ch3f_notrans_cosmo_dat
+start
 title ch3f_notrans_cosmo
 
 geometry noautoz units angstrom nocenter

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

QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw

@@ -1,6 +1,6 @@
 echo
 
-start ch3f_trans_bq
+start 
 title ch3f_trans_bq
 
 geometry noautoz units angstrom nocenter
@@ -24,7 +24,74 @@ dft
 end
 
 bq
- load bq_charges
+   2.84775906502314        3.54119610014791        5.54119610014905       2.409541715232177E-003
+   1.54119610014677        4.84775906502428        5.54119610014905       2.357936588956132E-003
+   2.15470053837982        4.15470053838096        6.15470053838210      -2.222677086115048E-003
+ -0.847759065022002        3.54119610014791        5.54119610014905       1.264156578456016E-003
+ -0.847759065022002        2.45880389985552        5.54119610014905       1.264157318028993E-003
+   1.54119610014677        1.15224093497914        5.54119610014905       2.357936844587748E-003
+   2.84775906502314        2.45880389985552        5.54119610014905       2.409544728906696E-003
+   2.15470053837982        1.84529946162246        6.15470053838210      -2.222676518571642E-003
+   1.54119610014677        3.54119610014791        3.15224093498028       5.696159465562918E-003
+   1.54119610014677        4.84775906502428        4.45880389985666       2.414016924653403E-003
+   2.15470053837982        4.15470053838096        3.84529946162360       4.104687873948283E-003
+  0.458803899854374        3.54119610014791        3.15224093498028       6.877951634974988E-003
+ -0.847759065022002        3.54119610014791        4.45880389985666       4.350795513897987E-003
+  0.458803899854374        2.45880389985551        3.15224093498028       6.877952157877950E-003
+ -0.847759065022002        2.45880389985552        4.45880389985666       4.350796415852843E-003
+   1.54119610014677        2.45880389985551        3.15224093498028       5.696159068529854E-003
+   1.54119610014677        1.15224093497914        4.45880389985666       2.414016158435196E-003
+   2.15470053837982        1.84529946162246        3.84529946162360       4.104683400807715E-003
+   1.46542865386817        3.46542865386931        7.97207282235546      -9.580947177468669E-003
+   2.58907282235239        3.46542865386931        6.84842865387124      -1.043213994335685E-002
+   1.46542865386817        4.58907282235353        6.84842865387124      -1.067008506158764E-002
+   1.99304247952485        3.99304247952599        7.37604247952792      -1.155880417552256E-002
+  0.534571346132969        3.46542865386931        7.97207282235546      -9.593024458698312E-003
+  0.534571346132969        4.58907282235353        6.84842865387124      -1.058742989201607E-002
+ -0.589072822351248        3.46542865386931        6.84842865387124      -1.096495093978891E-002
+  6.957520476290821E-003   3.99304247952599        7.37604247952792      -1.163941922882054E-002
+  0.534571346132969        2.53457134613411        7.97207282235546      -9.593024332060345E-003
+ -0.589072822351248        2.53457134613411        6.84842865387124      -1.096495070641879E-002
+  0.534571346132969        1.41092717764989        6.84842865387124      -1.058742930905373E-002
+  6.957520476290821E-003   2.00695752047743        7.37604247952792      -1.163941887291981E-002
+   1.46542865386817        2.53457134613411        7.97207282235546      -9.580947069316184E-003
+   1.46542865386817        1.41092717764989        6.84842865387124      -1.067008462742926E-002
+   2.58907282235239        2.53457134613411        6.84842865387124      -1.043213976773929E-002
+   1.99304247952485        2.00695752047743        7.37604247952792      -1.155880392660084E-002
+   3.22904334821182        3.35177745219362        5.00177745219456       4.290978035883720E-003
+   2.77855532241746        3.75055532241802        5.40055532241896       1.494899761378366E-003
+   3.22904334821182        2.64822254780980        5.00177745219456       4.290978076307125E-003
+   2.77855532241746        2.24944467758540        5.40055532241896       1.494904962153509E-003
+   2.37977745219306        3.35177745219362        3.44895665179199       3.211654546676234E-003
+   3.22904334821182        3.35177745219362        4.29822254781075       4.684723637814719E-003
+   2.37977745219306        4.20104334821238        4.29822254781075       1.624808994917746E-003
+   2.77855532241746        3.75055532241802        3.89944467758635       4.589068323141860E-003
+   2.37977745219306        2.64822254780980        3.44895665179199       3.211652607049959E-003
+   2.37977745219306        1.79895665179105        4.29822254781075       1.624790957407538E-003
+   3.22904334821182        2.64822254780980        4.29822254781075       4.684722609617732E-003
+   2.77855532241746        2.24944467758540        3.89944467758635       4.589064701779141E-003
+  0.837777452192185        5.09104334821288        5.00177745219456       2.619030553099228E-003
+  0.134222547808370        5.09104334821288        5.00177745219456       4.500141573271056E-003
+ -0.715043348210386        4.24177745219413        5.00177745219456       3.411300175276184E-003
+ -0.264555322416030        4.64055532241853        5.40055532241896       3.808228548934989E-003
+  0.837777452192185        4.24177745219413        3.44895665179199       2.280570306814806E-003
+  0.837777452192185        5.09104334821288        4.29822254781075       4.309741591205764E-003
+   1.23655532241658        4.64055532241853        3.89944467758635       1.958614956973009E-003
+  0.134222547808370        4.24177745219413        3.44895665179199       5.278408364887415E-003
+  0.134222547808370        5.09104334821288        4.29822254781075       4.675390643542593E-003
+ -0.715043348210386        4.24177745219413        4.29822254781075       4.375986720482851E-003
+ -0.264555322416030        4.64055532241853        3.89944467758635       4.947118016685251E-003
+ -0.715043348210386        1.75822254780930        5.00177745219456       3.411302533573733E-003
+  0.134222547808370       0.908956651790540        5.00177745219456       4.500143971475684E-003
+ -0.264555322416030        1.35944467758490        5.40055532241896       3.808230956659822E-003
+  0.837777452192185       0.908956651790540        5.00177745219456       2.619032728035417E-003
+  0.134222547808370        1.75822254780930        3.44895665179199       5.278410123407254E-003
+ -0.715043348210386        1.75822254780930        4.29822254781075       4.375988851564009E-003
+  0.134222547808370       0.908956651790540        4.29822254781075       4.675393023897996E-003
+ -0.264555322416030        1.35944467758490        3.89944467758635       4.947120334453622E-003
+  0.837777452192185        1.75822254780930        3.44895665179199       2.280573839020017E-003
+  0.837777452192185       0.908956651790540        4.29822254781075       4.309742946852189E-003
+   1.23655532241658        1.35944467758490        3.89944467758635       1.958614705954124E-003
 end
 
 relativistic

QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw

@@ -1,5 +1,5 @@
 echo
-start ch3f_trans_cam_nmr
+start
 
 title ch3f_trans_cam_nmr
 

QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.nw

@@ -1,5 +1,5 @@
 echo
-start ch3f_trans_cosmo_dat
+start
 
 title ch3f_trans_cosmo
 

QA/tests/ch3f_zora_shielding/ch3f_zora_shielding.nw

@@ -1,6 +1,6 @@
 echo
 
-start ch3f_zora_shielding
+start
 
 title "ch3f_zora_shielding"
 

QA/tests/ch3oh-transden/ch3oh-transden.nw

@@ -1,6 +1,6 @@
 echo
 
-start ch3oh-transden
+start
 title ch3oh-transden
 
 

QA/tests/ch3radical_rot/ch3radical_rot.nw

@@ -1,7 +1,7 @@
 
 echo
 
-start ch3radical_rot
+start
 title ch3radical_rot
 
 geometry noautoz units angstrom nocenter

QA/tests/ch3radical_rot_mp/ch3radical_rot_mp.nw

@@ -2,7 +2,7 @@
 
 echo
 
-start ch3radical_rot_mp
+start
 title ch3radical_rot_mp
 
 geometry noautoz units angstrom nocenter

QA/tests/ch3radical_unrot/ch3radical_unrot.nw

@@ -1,6 +1,6 @@
 echo
 
-start ch3radical_unrot
+start
 title ch3radical_unrot
 
 geometry noautoz units angstrom nocenter

QA/tests/ch3radical_unrot_mp/ch3radical_unrot_mp.nw

@@ -1,6 +1,6 @@
 echo
 
-start ch3radical_unrot_mp
+start
 title ch3radical_unrot_mp
 
 geometry noautoz units angstrom nocenter

QA/tests/ch4-scf-dft-prop/ch4-scf-dft-prop.nw

@@ -31,7 +31,13 @@ property
 end
 
 cosmo
-  dielec 3.9
+  dielec 3.89
+end
+
+task dft property
+
+cosmo
+ solvent foctane
 end
 
 task dft property

QA/tests/chem_library_h4_sto6g_0.000/chem_library_h4_sto6g_0.000.nw

@@ -0,0 +1,47 @@
+start h4_sto6g_0.000
+
+
+geometry units angstrom
+symmetry c1
+H   -1.000  0.000  0.000
+H    1.000  0.000  0.000
+H   -1.000  2.000  0.000
+H    1.000  2.000  0.000
+end
+
+basis
+ * library sto-6g
+end
+
+scf
+thresh 1.0e-8
+tol2e 1.0e-9
+singlet
+rhf
+maxiter 200
+end
+
+tce
+ccsd
+2eorb
+2emet 13
+tilesize 1
+thresh 1.0d-8
+end
+
+echo
+set tce:print_integrals T
+set tce:qorb  4  
+set tce:qela  2
+set tce:qelb  2
+
+task tce energy
+
+mcscf
+  active  4
+  actelec 4
+  multiplicity 1
+end
+
+task mcscf
+

QA/tests/chem_library_h4_sto6g_0.000/chem_library_h4_sto6g_0.000.out

@@ -0,0 +1,976 @@
+ argument  1 = h4_sto6g_0.000.nw
+
+
+
+============================== echo of input deck ==============================
+start h4_sto6g_0.000
+
+memory stack 100 mb heap 100 mb global 200 mb noverify
+
+geometry units angstrom
+symmetry c1
+H   -1.000  0.000  0.000
+H    1.000  0.000  0.000
+H   -1.000  2.000  0.000
+H    1.000  2.000  0.000
+end
+
+basis
+ * library sto-6g
+end
+
+scf
+thresh 1.0e-8
+tol2e 1.0e-9
+singlet
+rhf
+maxiter 200
+end
+
+tce
+ccsd
+2eorb
+2emet 13
+tilesize 1
+thresh 1.0d-8
+end
+
+echo
+set tce:print_integrals T
+set tce:qorb  4
+set tce:qela  2
+set tce:qelb  2
+
+task tce energy
+
+mcscf
+  active  4
+  actelec 4
+  multiplicity 1
+end
+
+task mcscf
+
+================================================================================
+
+
+                                         
+                                         
+
+
+              Northwest Computational Chemistry Package (NWChem) 6.8
+              ------------------------------------------------------
+
+
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+
+                              Copyright (c) 1994-2018
+                       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        = WE33103
+    program         = ../../../bin/MACX64/nwchem
+    date            = Wed Oct 17 22:33:23 2018
+
+    compiled        = Wed_Oct_17_18:54:02_2018
+    source          = /Users/sriram/code/nwchem
+    nwchem branch   = Development
+    nwchem revision = nwchem_on_git-615-g0740386aa
+    ga revision     = 5.6.5
+    use scalapack   = F
+    input           = h4_sto6g_0.000.nw
+    prefix          = h4_sto6g_0.000.
+    data base       = ./h4_sto6g_0.000.db
+    status          = startup
+    nproc           =        1
+    time left       =     -1s
+
+
+
+           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
+    verify   = no 
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+
+  0 permanent = .
+  0 scratch   = .
+
+
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+ Scaling coordinates for geometry "geometry" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ Turning off AUTOSYM since
+ SYMMETRY directive was detected!
+
+
+          ------
+          auto-z
+          ------
+     1 autoz failed with cvr_scaling = 1.2 changing to 1.3
+     2 autoz failed with cvr_scaling = 1.3 changing to 1.4
+     3 autoz failed with cvr_scaling = 1.4 changing to 1.5
+     4 autoz failed with cvr_scaling = 1.5 changing to 1.6
+     5 autoz failed with cvr_scaling = 1.6 changing to 1.7
+
+ AUTOZ failed to generate good internal coordinates.
+ Cartesian coordinates will be used in optimizations.
+
+
+
+                             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    -1.00000000    -1.00000000     0.00000000
+    2 H                    1.0000     1.00000000    -1.00000000     0.00000000
+    3 H                    1.0000    -1.00000000     1.00000000     0.00000000
+    4 H                    1.0000     1.00000000     1.00000000     0.00000000
+
+      Atomic Mass 
+      ----------- 
+
+      H                  1.007825
+
+
+ Effective nuclear repulsion energy (a.u.)       1.4325393192
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+
+            XYZ format geometry
+            -------------------
+     4
+ geometry
+ H                    -1.00000000    -1.00000000     0.00000000
+ H                     1.00000000    -1.00000000     0.00000000
+ H                    -1.00000000     1.00000000     0.00000000
+ H                     1.00000000     1.00000000     0.00000000
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                           sto-6g                   on all atoms 
+
+
+                      Basis "ao basis" -> "ao basis" (cartesian)
+                      -----
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  3.55232212E+01  0.009164
+  1 S  6.51314373E+00  0.049361
+  1 S  1.82214290E+00  0.168538
+  1 S  6.25955266E-01  0.370563
+  1 S  2.43076747E-01  0.416492
+  1 S  1.00112428E-01  0.130334
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                           sto-6g                  1        1   1s
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =     4
+  atoms           =     4
+  closed shells   =     2
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = atomic
+  output vectors  = ./h4_sto6g_0.000.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                           sto-6g                  1        1   1s
+
+
+
+ Forming initial guess at       0.0s
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:          -1.88415622
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =      -1.126862
+ 1-e energy   =      -4.748203
+ 2-e energy   =       2.188802
+ HOMO         =      -0.068137
+ LUMO         =      -0.068137
+
+
+ Starting SCF solution at       0.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-08
+ Maximum no. of iterations :          200
+ Final Fock-matrix accuracy:          1.000E-09
+ ----------------------------------------------
+
+
+ #quartets = 5.500D+01 #integrals = 5.500D+01 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h4_sto6g_0.000.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      2        Max. records in file   = 253204
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1       -1.4475810903  3.00D-01  2.95D-01      0.1
+                 2       -1.5310490731  2.20D-01  2.09D-01      0.1
+                 3       -1.5395686400  2.50D-01  2.47D-01      0.1
+                 4       -1.5584578162  2.09D-02  2.07D-02      0.1
+                 5       -1.5585826990  1.08D-05  1.06D-05      0.1
+                 6       -1.5585826991  2.02D-15  1.55D-15      0.1
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =     -1.558582699065
+      One-electron energy =     -4.914754396756
+      Two-electron energy =      1.923632378474
+ Nuclear repulsion energy =      1.432539319217
+
+        Time for solution =      0.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1   -0.3311
+    2   -0.2027
+    3    0.0541
+    4    0.1667
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-3.310848D-01
+              MO Center=  1.5D-15,  1.9D-15,  0.0D+00, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.443803  1 H  s                  2      0.443803  2 H  s          
+     3      0.443803  3 H  s                  4      0.443803  4 H  s          
+
+ Vector    2  Occ=2.000000D+00  E=-2.026600D-01
+              MO Center=  2.2D-16, -1.9D-15,  0.0D+00, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.507537  1 H  s                  2      0.507537  2 H  s          
+     3     -0.507537  3 H  s                  4     -0.507537  4 H  s          
+
+ Vector    3  Occ=0.000000D+00  E= 5.409092D-02
+              MO Center= -1.7D-15,  1.9D-15,  0.0D+00, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.507537  1 H  s                  2     -0.507537  2 H  s          
+     3      0.507537  3 H  s                  4     -0.507537  4 H  s          
+
+ Vector    4  Occ=0.000000D+00  E= 1.667237D-01
+              MO Center= -2.2D-16, -2.0D-15,  0.0D+00, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.562661  1 H  s                  2     -0.562661  2 H  s          
+     3     -0.562661  3 H  s                  4      0.562661  4 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+          14.396031560622           0.000000000000           0.000000000000
+           0.000000000000          14.396031560622           0.000000000000
+           0.000000000000           0.000000000000          28.792063121243
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 H    1     1.00   1.00
+    2 H    1     1.00   1.00
+    3 H    1     1.00   1.00
+    4 H    1     1.00   1.00
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -0.000000      0.000000      4.000000
+
+     1   1 0 0     -0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000
+     1   0 0 1      0.000000      0.000000      0.000000
+
+     2   2 0 0     -1.544296      0.000000     14.284257
+     2   1 1 0     -0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000
+     2   0 2 0     -2.956514      0.000000     14.284257
+     2   0 1 1      0.000000      0.000000      0.000000
+     2   0 0 2     -2.749383      0.000000      0.000000
+
+
+ Parallel integral file used       1 records with       0 large values
+
+ ------------------------------------
+     Number of active orbitals      4
+     Number of active alpha electrons      2
+     Number of active beta electrons       2
+ ------------------------------------
+                   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 :     4
+           Alpha electrons :     2
+            Beta electrons :     2
+           No. of orbitals :     8
+            Alpha orbitals :     4
+             Beta orbitals :     4
+        Alpha frozen cores :     0
+         Beta frozen cores :     0
+     Alpha frozen virtuals :     0
+      Beta frozen virtuals :     0
+         Spin multiplicity : singlet 
+    Number of AO functions :     4
+       Number of AO shells :     4
+        Use of symmetry is : off
+      Symmetry adaption is : off
+         Schwarz screening : 0.10D-08
+
+          Correlation Information
+          -----------------------
+          Calculation type : Coupled-cluster singles & doubles                           
+   Perturbative correction : none                                                        
+            Max iterations :      100
+        Residual threshold : 0.10D-07
+     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
+                I/O scheme : Global Array Library
+        L-threshold :  0.10D-07
+        EOM-threshold :  0.10D-07
+ 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
+
+            Memory Information
+            ------------------
+          Available GA space size is      26214384 doubles
+          Available MA space size is      26213636 doubles
+
+ Maximum block size supplied by input
+ Maximum block size         1 doubles
+
+ tile_dim =      1
+
+ Block   Spin    Irrep     Size     Offset   Alpha
+ -------------------------------------------------
+   1    alpha     a      1 doubles       0       1
+   2    alpha     a      1 doubles       1       2
+   3    beta      a      1 doubles       2       1
+   4    beta      a      1 doubles       3       2
+   5    alpha     a      1 doubles       4       5
+   6    alpha     a      1 doubles       5       6
+   7    beta      a      1 doubles       6       5
+   8    beta      a      1 doubles       7       6
+
+ Global array virtual files algorithm will be used
+
+ Parallel file system coherency ......... OK
+
+ #quartets = 5.500D+01 #integrals = 5.500D+01 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h4_sto6g_0.000.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      2        Max. records in file   = 253204
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ Fock matrix recomputed
+ 1-e file size   =               16
+ 1-e file name   = ./h4_sto6g_0.000.f1
+ Cpu & wall time / sec            0.0            0.0
+ 4-electron integrals stored in orbital form
+
+ v2    file size   =               55
+ 4-index algorithm nr.  13 is used
+ imaxsize =       30
+ imaxsize ichop =        0
+ begin_one_electron_integrals
+    1    1        -1.2879190027
+    2    2        -1.1694581957
+    3    3        -1.1694581957
+    4    4        -1.0681626235
+ end_one_electron_integrals
+ begin_two_electron_integrals
+    1    1    1    1        0.3646136201
+    2    1    2    1        0.1433289560
+    3    1    3    1        0.1433289560
+    4    1    4    1        0.1099299382
+    4    1    3    2        0.1118477125
+    2    2    1    1        0.3677747674
+    2    2    2    2        0.3745776007
+    3    2    3    2        0.1138034916
+    4    2    3    1        0.1493678949
+    4    2    4    2        0.1580235165
+    3    3    1    1        0.3677747674
+    3    3    2    2        0.3725660122
+    3    3    3    3        0.3745776007
+    4    3    2    1        0.1493678949
+    4    3    4    3        0.1580235165
+    4    4    1    1        0.3718448358
+    4    4    2    2        0.3795750340
+    4    4    3    3        0.3795750340
+    4    4    4    4        0.3871585058
+ end_two_electron_integrals
+ enrep_tce =    1.4325393192167255     
+  EHF(A)             =        -1.55858270
+  EHF(total)         =        -1.55858270
+  Shift (HFtot-HFA)  =         0.00000000
+ Cpu & wall time / sec            0.0            0.0
+ T1-number-of-tasks                    4
+
+ t1 file size   =                4
+ t1 file name   = ./h4_sto6g_0.000.t1
+ t1 file handle =       -998
+ T2-number-of-boxes                   25
+
+ t2 file size   =               25
+ t2 file name   = ./h4_sto6g_0.000.t2
+ t2 file handle =       -996
+
+ CCSD iterations
+ -----------------------------------------------------------------
+ Iter          Residuum       Correlation     Cpu    Wall    V2*C2
+ -----------------------------------------------------------------
+    1   0.2086421996188  -0.1938533915487     0.0     0.0     0.0
+    2   0.0886754004553  -0.2905395619192     0.0     0.0     0.0
+    3   0.0334397799037  -0.3345179406264     0.0     0.0     0.0
+    4   0.0234358714227  -0.3456972507209     0.0     0.0     0.0
+    5   0.0213432533867  -0.3496898898568     0.0     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                    5                    5
+    6   0.0211633090322  -0.3532443187390     0.0     0.0     0.0
+    7   0.0145719830588  -0.3586833843038     0.0     0.0     0.0
+    8   0.0131277699051  -0.3609604357158     0.0     0.0     0.0
+    9   0.0120067172720  -0.3624001349155     0.0     0.0     0.0
+   10   0.0108029545655  -0.3639635044828     0.0     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                   10                    5
+   11   0.0081056640434  -0.3775549149960     0.0     0.0     0.0
+   12   0.0045275653133  -0.3811758635452     0.0     0.0     0.0
+   13   0.0042392466689  -0.3810398794606     0.0     0.0     0.0
+   14   0.0037815006424  -0.3806581335810     0.0     0.0     0.0
+   15   0.0031827585311  -0.3799552617417     0.0     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                   15                    5
+   16   0.0005280532695  -0.3767171373424     0.0     0.0     0.0
+   17   0.0003387525716  -0.3768172730609     0.0     0.0     0.0
+   18   0.0002719597343  -0.3768443725577     0.0     0.0     0.0
+   19   0.0002053443986  -0.3767930887007     0.0     0.0     0.0
+   20   0.0001725553013  -0.3767730253708     0.0     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                   20                    5
+   21   0.0000475946600  -0.3766126242971     0.0     0.0     0.0
+   22   0.0000193036387  -0.3766048745793     0.0     0.0     0.0
+   23   0.0000112084551  -0.3765985614792     0.0     0.0     0.0
+   24   0.0000099474434  -0.3765998510800     0.0     0.0     0.0
+   25   0.0000084917405  -0.3766002369083     0.0     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                   25                    5
+   26   0.0000035061664  -0.3766074917920     0.0     0.0     0.0
+   27   0.0000015100024  -0.3766079552586     0.0     0.0     0.0
+   28   0.0000009547480  -0.3766084050344     0.0     0.0     0.0
+   29   0.0000007639003  -0.3766084404210     0.0     0.0     0.0
+   30   0.0000005678892  -0.3766086169251     0.0     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                   30                    5
+   31   0.0000000804944  -0.3766091240843     0.0     0.0     0.0
+   32   0.0000000426070  -0.3766091190729     0.0     0.0     0.0
+   33   0.0000000373234  -0.3766091181993     0.0     0.0     0.0
+   34   0.0000000338732  -0.3766091228459     0.0     0.0     0.0
+   35   0.0000000287800  -0.3766091277698     0.0     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                   35                    5
+   36   0.0000000041163  -0.3766091584792     0.0     0.0     0.0
+ -----------------------------------------------------------------
+ Iterations converged
+ CCSD correlation energy / hartree =        -0.376609158479174
+ CCSD total energy / hartree       =        -1.935191857544205
+
+ Singles contributions
+
+ Doubles contributions
+     3a   (alpha)     4a   (alpha) ---     1a   (alpha)     2a   (alpha)       -0.1347190647
+     3a   (alpha)     3a   (beta ) ---     1a   (alpha)     1a   (beta )       -0.1519716688
+     3a   (alpha)     3a   (beta ) ---     2a   (alpha)     2a   (beta )       -0.8168434309
+     3a   (alpha)     4a   (beta ) ---     1a   (alpha)     2a   (beta )       -0.4168886691
+     3a   (alpha)     4a   (beta ) ---     2a   (alpha)     1a   (beta )       -0.2821696044
+     4a   (alpha)     3a   (beta ) ---     1a   (alpha)     2a   (beta )       -0.2821696044
+     4a   (alpha)     3a   (beta ) ---     2a   (alpha)     1a   (beta )       -0.4168886691
+     4a   (alpha)     4a   (beta ) ---     1a   (alpha)     1a   (beta )       -0.3574008463
+     4a   (alpha)     4a   (beta ) ---     2a   (alpha)     2a   (beta )       -0.1569990832
+ Ground state specification for QC:
+ exp(T)|Ref>~(1+T)|Ref>
+ ------- a(p)+/a(q) strings ----------
+
+ singles norm
+
+ doubles norm
+
+ Reference string
+  0.64740952845036082      :(1a)+ (2a)+ (1b)+ (2b)+ |0>
+
+ Singles strings
+
+ Doubles strings
+  -8.7218406122621550E-002 :(3a)+ (4a)+ (2a)  (1a)  (1a)+ (2a)+ (1b)+ (2b)+ |0>
+  -8.7218406122621550E-002 :(3b)+ (4b)+ (2b)  (1b)  (1a)+ (2a)+ (1b)+ (2b)+ |0>
+  -9.8387906410701845E-002 :(3a)+ (3b)+ (1b)  (1a)  (1a)+ (2a)+ (1b)+ (2b)+ |0>
+ -0.52883222041933264      :(3a)+ (3b)+ (2b)  (2a)  (1a)+ (2a)+ (1b)+ (2b)+ |0>
+ -0.26989769666894065      :(3a)+ (4b)+ (2b)  (1a)  (1a)+ (2a)+ (1b)+ (2b)+ |0>
+ -0.18267929054631912      :(3a)+ (4b)+ (1b)  (2a)  (1a)+ (2a)+ (1b)+ (2b)+ |0>
+ -0.18267929054631940      :(4a)+ (3b)+ (2b)  (1a)  (1a)+ (2a)+ (1b)+ (2b)+ |0>
+ -0.26989769666894053      :(4a)+ (3b)+ (1b)  (2a)  (1a)+ (2a)+ (1b)+ (2b)+ |0>
+ -0.23138471336238139      :(4a)+ (4b)+ (1b)  (1a)  (1a)+ (2a)+ (1b)+ (2b)+ |0>
+ -0.10164270242282147      :(4a)+ (4b)+ (2b)  (2a)  (1a)+ (2a)+ (1b)+ (2b)+ |0>
+ -------------------------------------
+
+ Parallel integral file used       1 records with       0 large values
+
+
+ Task  times  cpu:        1.3s     wall:        1.3s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                            NWChem Direct MCSCF Module
+                            --------------------------
+
+
+     -----------------------------------
+       Basis functions:              4
+       Inactive shells:              0
+       Active shells:                4
+       Active electrons:             4
+       Symmetry:                    a       
+       Multiplicity:                 1
+       Orbital rotations:            0
+     -----------------------------------
+
+     -----------------------------------
+       E2 extrapolation:             F
+       Conjugacy:                    T
+       Micro CI relax:               T
+       Canonical orbitals:           T
+       Maximum iterations:          20
+       Converge threshold:    1.00E-04
+       Conjugacy resets:            20
+       Initial levelshift:        0.10
+     -----------------------------------
+
+   input molecular orbitals = ./h4_sto6g_0.000.movecs
+  output molecular orbtials = ./h4_sto6g_0.000.movecs
+
+       No. of determinants:            36
+
+
+  Starting Orbital Energies
+    -0.331085    -0.202660     0.054091     0.166724
+
+  Orbital Symmetry Irreps
+a    a    a    a   
+
+ #quartets = 5.500D+01 #integrals = 5.500D+01 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h4_sto6g_0.000.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      2        Max. records in file   = 253204
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+
+
+          %%%%% MacroIteration   1 %%%%%
+
+
+          Number of sigma calls:        8
+                       o<<<<< (aa):             0.00
+                       o<<<<< (bb):             0.00
+                       o<<<<< (ab):             0.00
+                       o<<<<< (total)           0.00
+                       o<<<<< (aa) ff           0.00
+                       o<<<<< (aa) gop          0.00
+                       o<<<<< (aa) dot          0.00
+                       o<<<<< (ab) str          0.00
+                       o<<<<< (ab) gath         0.00
+                       o<<<<< (ab) dotab        0.00
+                       o<<<<< (ab) scat         0.00
+                       o<<<<< (ab) sync         0.00
+                       o<<<<< Density           0.00
+                       o<<<<< Density one       0.00
+                       o<<<<< Density two       0.00
+                       o<<<<< Density ab        0.00
+                       o<<<<< Spin adapt        0.00
+                       o<<<<< Symm adapt        0.00
+
+                       o<<<<< (ab) max sync:      0.00
+
+           >>>| Valence CI:             -3.348066957828
+           >>>| MCSCF energy:           -1.915527638611
+           >>>| Gradient norm:          0.000000000D+00
+
+
+
+
+     ==============================
+            MCSCF Converged
+     ==============================
+
+
+
+          Canonical Eigenvalues
+
+              1      
+    1   -0.3311
+    2   -0.2027
+    3    0.0541
+    4    0.1667
+
+
+          Converged CI vector
+
+   Index           Coefficient          Config. Occupation
+         1         -0.58355935          1  2  1  2
+         6          0.12797814          1  2  3  4
+         8          0.58355935          1  3  1  3
+        11         -0.12797814          1  3  2  4
+        21         -0.25595628          1  4  2  3
+        16         -0.25595628          2  3  1  4
+        26         -0.12797814          2  4  1  3
+        29          0.24736220          2  4  2  4
+        31          0.12797814          3  4  1  2
+        36         -0.24736220          3  4  3  4
+
+          Number of sigma calls:        1
+                       o<<<<< (aa):             0.00
+                       o<<<<< (bb):             0.00
+                       o<<<<< (ab):             0.00
+                       o<<<<< (total)           0.00
+                       o<<<<< (aa) ff           0.00
+                       o<<<<< (aa) gop          0.00
+                       o<<<<< (aa) dot          0.00
+                       o<<<<< (ab) str          0.00
+                       o<<<<< (ab) gath         0.00
+                       o<<<<< (ab) dotab        0.00
+                       o<<<<< (ab) scat         0.00
+                       o<<<<< (ab) sync         0.00
+                       o<<<<< Density           0.00
+                       o<<<<< Density one       0.00
+                       o<<<<< Density two       0.00
+                       o<<<<< Density ab        0.00
+                       o<<<<< Spin adapt        0.00
+                       o<<<<< Symm adapt        0.00
+
+                       o<<<<< (ab) max sync:      0.00
+
+
+
+          Natural orbital occupation numbers
+
+              1      
+    1    1.5587
+    2    1.0000
+    3    1.0000
+    4    0.4413
+
+
+          Number of sigma calls:        8
+                       o<<<<< (aa):             0.00
+                       o<<<<< (bb):             0.00
+                       o<<<<< (ab):             0.00
+                       o<<<<< (total)           0.00
+                       o<<<<< (aa) ff           0.00
+                       o<<<<< (aa) gop          0.00
+                       o<<<<< (aa) dot          0.00
+                       o<<<<< (ab) str          0.00
+                       o<<<<< (ab) gath         0.00
+                       o<<<<< (ab) dotab        0.00
+                       o<<<<< (ab) scat         0.00
+                       o<<<<< (ab) sync         0.00
+                       o<<<<< Density           0.00
+                       o<<<<< Density one       0.00
+                       o<<<<< Density two       0.00
+                       o<<<<< Density ab        0.00
+                       o<<<<< Spin adapt        0.00
+                       o<<<<< Symm adapt        0.00
+
+                       o<<<<< (ab) max sync:      0.00
+
+
+       Final MCSCF results 
+       ------------------- 
+
+       Total MCSCF energy =     -1.915527638611
+            Gradient norm =      0.0D+00
+
+    CPU time for solution =      0.1s
+   Wall time for solution =      0.1s
+
+
+
+                        Analysis of MCSCF natural orbitals
+                        ----------------------------------
+
+ Vector    1  Occ=1.558707D+00  E=-3.310848D-01  Symmetry=a
+              MO Center=  1.5D-15,  1.8D-15,  0.0D+00, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.443803  1 H  s                  2      0.443803  2 H  s          
+     3      0.443803  3 H  s                  4      0.443803  4 H  s          
+
+ Vector    2  Occ=1.000000D+00  E=-2.026600D-01  Symmetry=a
+              MO Center=  1.7D-16, -2.0D-15,  0.0D+00, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.507537  1 H  s                  2      0.507537  2 H  s          
+     3     -0.507537  3 H  s                  4     -0.507537  4 H  s          
+
+ Vector    3  Occ=1.000000D+00  E= 5.409092D-02  Symmetry=a
+              MO Center= -1.7D-15,  1.9D-15,  0.0D+00, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.507537  1 H  s                  2     -0.507537  2 H  s          
+     3      0.507537  3 H  s                  4     -0.507537  4 H  s          
+
+ Vector    4  Occ=4.412931D-01  E= 1.667237D-01  Symmetry=a
+              MO Center= -2.2D-16, -2.0D-15,  0.0D+00, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.562661  1 H  s                  2     -0.562661  2 H  s          
+     3     -0.562661  3 H  s                  4      0.562661  4 H  s          
+
+
+ Wrote Lagrangian and 1- and 2-particle density matrices to ./h4_sto6g_0.000.mcpdm
+
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total        nuclear
+     -   - - -        -----        -------
+     0   0 0 0     -0.000000      4.000000
+
+     1   1 0 0     -0.000000      0.000000
+     1   0 1 0     -0.000000      0.000000
+     1   0 0 1      0.000000      0.000000
+
+     2   2 0 0     -2.456785     14.284257
+     2   1 1 0     -0.000000      0.000000
+     2   1 0 1      0.000000      0.000000
+     2   0 2 0     -2.456785     14.284257
+     2   0 1 1      0.000000      0.000000
+     2   0 0 2     -2.662970      0.000000
+
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 H    1     1.00   1.00
+    2 H    1     1.00   1.00
+    3 H    1     1.00   1.00
+    4 H    1     1.00   1.00
+
+    Mulliken analysis of the active space density
+    ---------------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 H    1     1.00   1.00
+    2 H    1     1.00   1.00
+    3 H    1     1.00   1.00
+    4 H    1     1.00   1.00
+
+ Parallel integral file used       1 records with       0 large values
+
+
+ Task  times  cpu:        0.1s     wall:        0.1s
+
+
+                                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: 4299     4299     3.03e+05 7744     6.44e+04   32        0     7.68e+04 
+number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
+bytes total:             2.57e+06 1.55e+05 5.44e+05 7.62e+03 0.00e+00 6.14e+05
+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: 8304 bytes
+
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        18	        33
+	current total bytes		         0	         0
+	maximum total bytes		   1120136	  22509096
+	maximum total K-bytes		      1121	     22510
+	maximum total M-bytes		         2	        23
+
+
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+
+                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
+              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
+                        E. Apra, T.L. Windus, W.A. de Jong
+                 "NWChem: a comprehensive and scalable open-source
+                  solution for large scale molecular simulations"
+                      Comput. Phys. Commun. 181, 1477 (2010)
+                           doi:10.1016/j.cpc.2010.04.018
+
+                                      AUTHORS
+                                      -------
+          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, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
+      Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, 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, L. Jensen, M. Swart,
+      Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
+      G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
+      J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
+      P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
+    D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
+     J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        1.4s     wall:        1.4s

QA/tests/cho_bp_props/cho_bp_props.nw

@@ -49,7 +49,7 @@ mult 2
 grid xfine
 direct
 xc becke88 perdew86
-convergence energy 1e-8 diis 80 ncyds 80 damp 0
+convergence energy 1e-8
 end
 
 task dft property

QA/tests/cho_cs_analytic_trans/cho_cs_analytic_trans.nw

@@ -33,7 +33,7 @@ mult 2
 grid xfine
 direct
 xc becke88 perdew86
-convergence energy 1e-8 diis 80 ncyds 80 damp 0
+convergence energy 1e-8
 end
 
 task dft property

QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw

@@ -0,0 +1,82 @@
+echo
+
+start 
+
+geometry
+    o      0.00000000    -1.11909860    -0.09529177
+    o      0.00000000     1.11909860    -0.09529177
+    c      0.00000000     0.00000000     0.66838924
+    c      0.00000000     0.00000000     1.99717688
+    h      0.00000000    -0.92756722     2.53578926
+    h      0.00000000     0.92756722     2.53578926
+end
+
+charge -2
+
+basis spherical
+  * library 6-31g*
+end
+
+title "new potential"
+
+cosmo
+potcorr true
+ificos 1 ; minbem 3
+do_gasphase f
+end
+
+driver
+maxiter 99
+ clear
+end
+dft
+xc hfexch
+end
+task dft optimize
+
+title "old potential"
+geometry 
+    o      0.00000000    -1.11909860    -0.09529177
+    o      0.00000000     1.11909860    -0.09529177
+    c      0.00000000     0.00000000     0.66838924
+    c      0.00000000     0.00000000     1.99717688
+    h      0.00000000    -0.92756722     2.53578926
+    h      0.00000000     0.92756722     2.53578926
+end
+
+cosmo
+potcorr false
+ do_gasphase f
+ificos 1 ; minbem 3
+print cosmo_energies
+end
+
+driver
+ clear
+end
+
+
+task scf optimize ignore
+title "GEPOL cavity"
+geometry 
+    o      0.00000000    -1.11909860    -0.09529177
+    o      0.00000000     1.11909860    -0.09529177
+    c      0.00000000     0.00000000     0.66838924
+    c      0.00000000     0.00000000     1.99717688
+    h      0.00000000    -0.92756722     2.53578926
+    h      0.00000000     0.92756722     2.53578926
+end
+
+cosmo
+ do_gasphase f
+ do_cosmo_ks
+ cavity ses
+ ndiv xfine
+end
+unset cosmo:ptcor
+driver
+ clear
+end
+
+
+task scf optimize ignore

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

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

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

QA/tests/cosmo_h3co/cosmo_h3co.nw

@@ -1,6 +1,6 @@
 echo
 
-start h3co_dat
+start
 
 geometry
     o      0.00000000     0.00000000     0.27851507

QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.nw

@@ -1,6 +1,6 @@
 echo
 
-start h3co_dat
+start
 
 geometry
     o      0.00000000     0.00000000     0.27851507

QA/tests/cosmo_h3co_gp/cosmo_h3co_gp.nw

@@ -1,6 +1,6 @@
 echo
 
-start h3cona_dat
+start 
 
 geometry
     o      0.00000000     0.00000000     0.27851507

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

QA/tests/dft_boron_imom/dft_boron_imom.nw

@@ -0,0 +1,38 @@
+echo
+start
+# 2 2P (2px -> 3py) state of boron
+# https://dx.doi.org/10.1021/acs.jctc.0c00502
+
+geometry 
+ symmetry c2v
+ B 0.       0.        0.
+end
+
+BASIS "ao basis" spherical
+* library aug-cc-pvtz
+END
+
+dft
+ xc hfexch
+ mult 2
+  vectors input atomic output boron_ground.mos
+end
+task dft 
+
+dft
+ imom
+ mult 2
+ xc hfexch
+ vectors input boron_ground.mos swap alpha 8 3 output boron_imom.mos
+ convergence lshift 0.  density 1d-9
+end
+
+task dft 
+
+
+dft
+ vectors input boron_ground.mos swap alpha 8 3 output boron_mom.mos
+ max_ovl
+end
+
+task dft 

QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.nw

@@ -0,0 +1,38 @@
+start
+
+title "formaldehyde n to pi-star excitation"
+#https://dx.doi.org/10.1021/acs.jctc.0c00502
+geometry
+C  0.00000000  0.00000000   -0.6029850807
+O  0.00000000  0.00000000    0.6053939853
+H  0.00000000  0.934673129  -1.182174761
+H  0.00000000 -0.934673129  -1.182174761
+end
+
+basis spherical
+* library aug-cc-pvtz
+end
+
+
+dft
+ xc hfexch
+ vectors input atomic output form_ground.mos
+end
+
+task dft
+
+dft
+ odft
+ vectors input form_ground.mos swap beta 11 8 output form_excited_mom.mos
+ convergence lshift 0. density 1d-8
+ max_ovl
+end
+
+task dft
+
+dft
+ vectors input form_ground.mos swap beta 11 8 output form_excited_imom.mos
+end
+set dft:imom t
+
+task dft 

QA/tests/dft_hess_rest/dft_hess_rest.out

@@ -1,5 +1,5 @@
- argument  1 = /home/edo/park/nwchem-6.8/QA/tests/dft_hess_rest/dft_hess_rest.nw
- 
+ argument  1 = /data/edo/nwchem/nwchem-symrot/QA/tests/dft_hess_rest/dft_hess_rest.nw
+
 
 
 ============================== echo of input deck ==============================
@@ -7,34 +7,35 @@ echo
 
 restart rest
 
-permanent_dir /tmp
-
+dft
+noscf
+end
 task dft freq
 ================================================================================
 
 
                                          
                                          
- 
- 
-              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
                                   --------------
 
@@ -50,20 +51,21 @@ task dft freq
            Job information
            ---------------
 
-    hostname        = lagrange
-    program         = /home/edo/park/nwchem-6.8/bin/LINUX64/nwchem
-    date            = Wed Sep 13 14:10:55 2017
+    hostname        = durian
+    program         = /data/edo/nwchem/nwchem-symrot/bin/LINUX64/nwchem
+    date            = Thu Aug 17 17:26:41 2023
 
-    compiled        = Wed_Sep_13_11:12:04_2017
-    source          = /home/edo/park/nwchem-6.8
-    nwchem branch   = 6.8
-    nwchem revision = 29434
-    ga revision     = N/A
-    input           = /home/edo/park/nwchem-6.8/QA/tests/dft_hess_rest/dft_hess_rest.nw
+    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           = /data/edo/nwchem/nwchem-symrot/QA/tests/dft_hess_rest/dft_hess_rest.nw
     prefix          = rest.
-    data base       = /tmp/rest.db
+    data base       = /data/edo/nwchem/nwchem-symrot/QA/testoutputs/rest.db
     status          = restart
-    nproc           =        3
+    nproc           =        2
     time left       =     -1s
 
 
@@ -71,21 +73,21 @@ task dft freq
            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     =     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 
 
 
            Directory information
            ---------------------
- 
-  0 permanent = /tmp
+
+  0 permanent = /data/edo/nwchem/nwchem-symrot/QA/testoutputs
   0 scratch   = .
- 
- 
+
+
            Previous task information
            -------------------------
 
@@ -95,50 +97,52 @@ task dft freq
     Qmmm      = F
     Ignore    = F
 
- 
+
            Geometries in the database
            --------------------------
- 
+
        Name                              Natoms  Last Modified
        --------------------------------  ------  ------------------------
-    1  geometry                               3  Wed Sep 13 14:10:55 2017  
- 
+    1  geometry                               3  Thu Aug 17 17:26:41 2023  
+
   The geometry named "geometry" is the default for restart
- 
- 
- 
+
+
+
            Basis sets in the database
            --------------------------
- 
+
        Name                              Natoms  Last Modified
         --------------------------------  ------  ------------------------
-    1  ao basis                               0  Wed Sep 13 14:10:53 2017  
- 
+    1  ao basis                               0  Thu Aug 17 17:26:37 2023  
+
   The basis set named "ao basis" is the default AO basis for restart
- 
- 
- 
- 
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
- 
- 
+
+
+
+
                    NWChem Nuclear Hessian and Frequency Analysis
                    ---------------------------------------------
- 
- 
- 
+
+
+
                               NWChem Analytic Hessian
                               -----------------------
- 
+
+  itol2e modified to match energy
+  convergence criterion.
  Restarting calculation
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
 
 
  Summary of "ao basis" -> "ao basis" (cartesian)
@@ -150,7 +154,9 @@ task dft freq
 
 
   Caching 1-el integrals 
- 
+  itol2e modified to match energy
+  convergence criterion.
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -162,18 +168,18 @@ task dft freq
           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-11
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  1.00D-06
- 
+
               XC Information
               --------------
                         Slater Exchange Functional  1.000 local    
                       VWN V Correlation Functional  1.000 local    
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -186,7 +192,7 @@ task dft freq
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -199,9 +205,9 @@ task dft freq
                     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-14
@@ -223,7 +229,7 @@ task dft freq
 
  Integral file          = ./rest.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   =  57314
+ Max. records in memory =      3        Max. records in file   = 114569
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
@@ -232,64 +238,52 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  Grid_pts file          = ./rest.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     54        Max. recs in file   =    305657
+ Max. records in memory =     80        Max. recs in file   =    610990
 
  Grid integrated density:      10.000000013147
  Requested integration accuracy:   0.10E-13
 
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.31            12311232
-          Stack Space remaining (MW):       13.11            13106972
 
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -75.8199007075 -8.48D+01  9.80D-11  6.15D-19     0.3
- Grid integrated density:      10.000000013147
- Requested integration accuracy:   0.10E-13
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
- d= 0,ls=0.0,diis     2    -75.8199007075  1.42D-14  1.43D-10  1.91D-18     0.4
-
-
-         Total DFT energy =      -75.819900707478
-      One electron energy =     -122.558438744015
-           Coulomb energy =       46.562561040164
-    Exchange-Corr. energy =       -8.755332176275
+         Total DFT energy =      -75.819900707533
+      One electron energy =     -122.558438739576
+           Coulomb energy =       46.562561035109
+    Exchange-Corr. energy =       -8.755332175715
  Nuclear repulsion energy =        8.931309172649
 
  Numeric. integr. density =       10.000000013147
 
-     Total iterative time =      0.2s
+     Total iterative time =      0.6s
+
 
 
- 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
- 
+
  Vector    1  Occ=2.000000D+00  E=-1.859150D+01
-              MO Center=  1.1D-14,  6.7D-17,  1.1D-01, r^2= 1.5D-02
+              MO Center= -3.1D-14,  8.7D-17,  1.1D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.994160  1 O  s                  2      0.033225  1 O  s          
- 
+
  Vector    2  Occ=2.000000D+00  E=-9.052288D-01
-              MO Center=  3.0D-11,  9.4D-15, -1.2D-01, r^2= 5.1D-01
+              MO Center= -8.5D-11,  2.1D-14, -1.2D-01, r^2= 5.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.460388  1 O  s                  2      0.453557  1 O  s          
      1     -0.210257  1 O  s                  5     -0.159113  1 O  pz         
     10      0.144356  2 H  s                 12      0.144356  3 H  s          
      9     -0.077907  1 O  pz         
- 
+
  Vector    3  Occ=2.000000D+00  E=-4.735327D-01
-              MO Center= -1.4D-11,  2.7D-26, -1.1D-01, r^2= 8.2D-01
+              MO Center=  3.9D-11,  5.0D-28, -1.1D-01, r^2= 8.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.516411  1 O  px                10     -0.257335  2 H  s          
     12      0.257335  3 H  s                  7      0.238284  1 O  px         
     11     -0.153788  2 H  s                 13      0.153788  3 H  s          
- 
+
  Vector    4  Occ=2.000000D+00  E=-2.856703D-01
-              MO Center=  1.3D-11,  1.7D-14,  2.5D-01, r^2= 6.8D-01
+              MO Center= -3.6D-11,  2.3D-14,  2.5D-01, r^2= 6.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.544363  1 O  pz                 9      0.387223  1 O  pz         
@@ -297,15 +291,15 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     10     -0.130357  2 H  s                 12     -0.130357  3 H  s          
     11     -0.111630  2 H  s                 13     -0.111630  3 H  s          
      1     -0.092462  1 O  s          
- 
+
  Vector    5  Occ=2.000000D+00  E=-2.266938D-01
-              MO Center=  3.7D-29, -2.6D-14,  1.1D-01, r^2= 6.0D-01
+              MO Center= -6.6D-30, -5.0D-14,  1.1D-01, r^2= 6.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.641036  1 O  py                 8      0.510632  1 O  py         
- 
+
  Vector    6  Occ=0.000000D+00  E= 2.584182D-02
-              MO Center=  1.9D-10,  4.8D-16, -5.5D-01, r^2= 2.3D+00
+              MO Center= -5.4D-10,  9.9D-15, -5.5D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.029721  1 O  s                 11     -0.900345  2 H  s          
@@ -313,25 +307,25 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      5     -0.309610  1 O  pz                 2      0.176466  1 O  s          
     10     -0.121686  2 H  s                 12     -0.121686  3 H  s          
      1     -0.091879  1 O  s          
- 
+
  Vector    7  Occ=0.000000D+00  E= 1.125837D-01
-              MO Center= -2.2D-10, -4.1D-26, -5.2D-01, r^2= 2.4D+00
+              MO Center=  6.1D-10,  6.1D-26, -5.2D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.196222  2 H  s                 13     -1.196222  3 H  s          
      7      0.723407  1 O  px                 3      0.450082  1 O  px         
     10      0.118252  2 H  s                 12     -0.118252  3 H  s          
- 
+
  Vector    8  Occ=0.000000D+00  E= 7.854633D-01
-              MO Center=  2.7D-09, -1.6D-23, -2.7D-01, r^2= 1.8D+00
+              MO Center= -7.4D-09,  7.3D-25, -2.7D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     10      0.969728  2 H  s                 12     -0.969728  3 H  s          
     11     -0.776543  2 H  s                 13      0.776543  3 H  s          
      7      0.343775  1 O  px                 3      0.266113  1 O  px         
- 
+
  Vector    9  Occ=0.000000D+00  E= 7.947844D-01
-              MO Center= -2.6D-09,  2.8D-14, -2.5D-01, r^2= 1.5D+00
+              MO Center=  7.4D-09, -3.4D-14, -2.5D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     10      0.754359  2 H  s                 12      0.754359  3 H  s          
@@ -339,15 +333,15 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     13     -0.643492  3 H  s                  9     -0.429933  1 O  pz         
      6      0.309637  1 O  s                  2     -0.182034  1 O  s          
      1      0.033078  1 O  s          
- 
+
  Vector   10  Occ=0.000000D+00  E= 8.291218D-01
-              MO Center= -2.5D-27, -2.6D-14,  1.1D-01, r^2= 1.1D+00
+              MO Center=  1.3D-29,  5.2D-14,  1.1D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8     -1.036968  1 O  py                 4      0.961831  1 O  py         
- 
+
  Vector   11  Occ=0.000000D+00  E= 8.908362D-01
-              MO Center=  3.6D-12, -4.3D-16,  1.5D-01, r^2= 1.3D+00
+              MO Center= -1.0D-11, -3.5D-15,  1.5D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      1.129107  1 O  pz                 5     -0.659082  1 O  pz         
@@ -355,17 +349,17 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      2     -0.409382  1 O  s                 11     -0.152078  2 H  s          
     13     -0.152078  3 H  s                  1      0.072749  1 O  s          
      6      0.060837  1 O  s          
- 
+
  Vector   12  Occ=0.000000D+00  E= 1.000657D+00
-              MO Center= -1.7D-11,  1.7D-25,  1.7D-01, r^2= 1.5D+00
+              MO Center=  4.8D-11, -1.5D-26,  1.7D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      1.735053  1 O  px                 3     -0.953329  1 O  px         
     11      0.847860  2 H  s                 13     -0.847860  3 H  s          
     10      0.130506  2 H  s                 12     -0.130506  3 H  s          
- 
+
  Vector   13  Occ=0.000000D+00  E= 1.345493D+00
-              MO Center= -1.8D-11, -1.8D-15, -2.0D-01, r^2= 1.2D+00
+              MO Center=  4.9D-11, -1.7D-14, -2.0D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      2.685185  1 O  s                  2     -1.676627  1 O  s          
@@ -373,7 +367,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     13     -0.610633  3 H  s                 10     -0.417395  2 H  s          
     12     -0.417395  3 H  s                  5      0.170395  1 O  pz         
      1      0.062525  1 O  s          
- 
+
 
  center of mass
  --------------
@@ -384,53 +378,50 @@ File balance: exchanges=     0  moved=     0  time=   0.0
            2.113332171659           0.000000000000           0.000000000000
            0.000000000000           6.710159737002           0.000000000000
            0.000000000000           0.000000000000           4.596827565343
- 
+
      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     -0.966651     -0.483325     -0.483325      0.000000
- 
+
      2   2 0 0     -3.035330     -3.798233     -3.798233      4.561137
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
      2   0 2 0     -5.419892     -2.709946     -2.709946      0.000000
-     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
      2   0 0 2     -4.682619     -3.285779     -3.285779      1.888939
- 
 
- Parallel integral file used       3 records with       0 large values
 
-  stpr_wrt_fd_from_sq: overwrite of existing file:/tmp/rest.hess
- stpr_wrt_fd_dipole: overwrite of existing file/tmp/rest.fd_ddipole
+ Parallel integral file used       2 records with       0 large values
+
+  stpr_wrt_fd_from_sq: overwrite of existing file:/data/edo/nwchem/nwchem-symrot/QA/testoutputs/rest.hess
+ stpr_wrt_fd_dipole: overwrite of existing file/data/edo/nwchem/nwchem-symrot/QA/testoutputs/rest.fd_ddipole
 
  HESSIAN: the one electron contributions are done in       0.0s
 
 
- HESSIAN: 2-el 1st deriv. term done in                     0.1s
+ HESSIAN: 2-el 1st deriv. term done in                     0.0s
 
 
  HESSIAN: 2-el 2nd deriv. term done in                     0.0s
 
-  stpr_wrt_fd_from_sq: overwrite of existing file:/tmp/rest.hess
- stpr_wrt_fd_dipole: overwrite of existing file/tmp/rest.fd_ddipole
+  stpr_wrt_fd_from_sq: overwrite of existing file:/data/edo/nwchem/nwchem-symrot/QA/testoutputs/rest.hess
+ stpr_wrt_fd_dipole: overwrite of existing file/data/edo/nwchem/nwchem-symrot/QA/testoutputs/rest.fd_ddipole
 
- HESSIAN: the two electron contributions are done in       0.4s
+ HESSIAN: the two electron contributions are done in       0.5s
 
- Restarting rhs from: 
- /tmp/rest.cphf_rhs                                                             
-                                                                                
-                                                                                
-                    
+  fock_xcd3d: ctype                     2
+ Restarting rhs from: /data/edo/nwchem/nwchem-symrot/QA/testoutputs/rest.cphf_rhs                                                                                                                                                                                                     
                                 NWChem CPHF Module
                                 ------------------
- 
- 
+
+
   scftype          =     RHF 
   nclosed          =        5
   nopen            =        0
@@ -447,15 +438,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  Integral file          = ./rest.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   =  57309
+ Max. records in memory =      3        Max. records in file   = 114563
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
 File balance: exchanges=     0  moved=     0  time=   0.0
 
+  fock_xcd3d: ctype                     1
  Grid integrated density:      10.000000013147
  Requested integration accuracy:   0.10E-13
- SCF residual:   3.584515822274572E-009
+ SCF residual:    1.0708157285083461E-009
 
 
 Iterative solution of linear equations
@@ -464,23 +456,20 @@ Iterative solution of linear equations
   Maximum subspace       90
         Iterations       50
        Convergence  1.0D-04
-        Start time      1.0
+        Start time      1.9
 
- Restarting solution from: 
- /tmp/rest.cphf_sol                                                             
-                                                                                
-                                                                                
-                   
+ Restarting solution from: /data/edo/nwchem/nwchem-symrot/QA/testoutputs/rest.cphf_sol                                                                                                                                                                                                    
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      9    1.03D-06       1.1
+  fock_xcd3d: ctype                     2
+     1      9    1.03D-06       2.3
 
- Parallel integral file used       3 records with       0 large values
+ Parallel integral file used       2 records with       0 large values
 
  HESSIAN: the CPHF contributions are done
-  stpr_wrt_fd_from_sq: overwrite of existing file:/tmp/rest.hess
- stpr_wrt_fd_dipole: overwrite of existing file/tmp/rest.fd_ddipole
+  stpr_wrt_fd_from_sq: overwrite of existing file:/data/edo/nwchem/nwchem-symrot/QA/testoutputs/rest.hess
+ stpr_wrt_fd_dipole: overwrite of existing file/data/edo/nwchem/nwchem-symrot/QA/testoutputs/rest.fd_ddipole
 
  Derivative Dipole
 
@@ -489,27 +478,27 @@ Iterative solution of linear equations
  X vector of derivative dipole (au) [debye/angstrom]
  d_dipole_x/<atom=   1,x> =    -0.4111     [   -1.9746]
  d_dipole_x/<atom=   1,y> =     0.0000     [    0.0000]
- d_dipole_x/<atom=   1,z> =    -0.0000     [   -0.0000]
+ d_dipole_x/<atom=   1,z> =     0.0000     [    0.0000]
  d_dipole_x/<atom=   2,x> =     0.2056     [    0.9873]
- d_dipole_x/<atom=   2,y> =    -0.0000     [   -0.0000]
+ d_dipole_x/<atom=   2,y> =     0.0000     [    0.0000]
  d_dipole_x/<atom=   2,z> =    -0.1722     [   -0.8269]
  d_dipole_x/<atom=   3,x> =     0.2056     [    0.9873]
  d_dipole_x/<atom=   3,y> =    -0.0000     [   -0.0000]
  d_dipole_x/<atom=   3,z> =     0.1722     [    0.8269]
   
  Y vector of derivative dipole (au) [debye/angstrom]
- d_dipole_y/<atom=   1,x> =     0.0000     [    0.0000]
+ d_dipole_y/<atom=   1,x> =    -0.0000     [   -0.0000]
  d_dipole_y/<atom=   1,y> =    -0.8897     [   -4.2732]
- d_dipole_y/<atom=   1,z> =    -0.0000     [   -0.0000]
- d_dipole_y/<atom=   2,x> =     0.0000     [    0.0000]
+ d_dipole_y/<atom=   1,z> =     0.0000     [    0.0000]
+ d_dipole_y/<atom=   2,x> =    -0.0000     [   -0.0000]
  d_dipole_y/<atom=   2,y> =     0.4448     [    2.1366]
  d_dipole_y/<atom=   2,z> =    -0.0000     [   -0.0000]
- d_dipole_y/<atom=   3,x> =    -0.0000     [   -0.0000]
+ d_dipole_y/<atom=   3,x> =     0.0000     [    0.0000]
  d_dipole_y/<atom=   3,y> =     0.4448     [    2.1366]
  d_dipole_y/<atom=   3,z> =    -0.0000     [   -0.0000]
   
  Z vector of derivative dipole (au) [debye/angstrom]
- d_dipole_z/<atom=   1,x> =    -0.0000     [   -0.0000]
+ d_dipole_z/<atom=   1,x> =     0.0000     [    0.0000]
  d_dipole_z/<atom=   1,y> =    -0.0000     [   -0.0000]
  d_dipole_z/<atom=   1,z> =    -0.2585     [   -1.2415]
  d_dipole_z/<atom=   2,x> =    -0.1414     [   -0.6792]
@@ -521,16 +510,16 @@ Iterative solution of linear equations
   
   
  HESSIAN: the Hessian is done
- 
- 
+
+
   Vibrational analysis via the FX method 
- 
+
   See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
- 
+
   Vib: Default input used 
- 
+
   Nuclear Hessian passed symmetry test 
- 
+
 
 
  ---------------------------- Atom information ----------------------------
@@ -552,14 +541,14 @@ Iterative solution of linear equations
                1            2            3            4            5            6            7            8            9
    ----- ----- ----- ----- -----
     1    4.01049D+01
-    2    1.72501D-10  6.39554D-04
-    3   -1.12690D-09 -2.67779D-10  2.10849D+01
-    4   -7.98851D+01 -2.71180D-13 -3.97256D+01  3.46405D+02
-    5   -8.81302D-12 -1.27596D-03  1.37519D-12  1.94522D-11  6.99103D-03
-    6   -5.74759D+01  3.61774D-12 -4.19992D+01  1.93616D+02  1.46457D-11  1.66035D+02
-    7   -7.98851D+01  3.17996D-12  3.97256D+01 -2.81588D+01  1.42393D-12  3.53571D+01  3.46405D+02
-    8    2.73962D-12 -1.27596D-03 -1.38293D-12 -1.66801D-12 -1.90888D-03  2.47683D-12 -1.95111D-11  6.99104D-03
-    9    5.74759D+01 -5.24486D-12 -4.19992D+01 -3.53571D+01  2.25979D-12  1.28140D+00 -1.93616D+02  1.55716D-11  1.66035D+02
+    2   -2.84989D-11  6.39547D-04
+    3    6.40667D-10  3.65285D-11  2.10849D+01
+    4   -7.98851D+01  3.68501D-13 -3.97256D+01  3.46405D+02
+    5   -1.73139D-12 -1.27594D-03 -2.18794D-12  7.97791D-12  6.99096D-03
+    6   -5.74759D+01  3.01080D-12 -4.19992D+01  1.93616D+02  3.19046D-12  1.66035D+02
+    7   -7.98851D+01 -1.76200D-12  3.97256D+01 -2.81588D+01  1.21357D-11  3.53571D+01  3.46405D+02
+    8    2.43819D-12 -1.27595D-03 -1.71740D-12 -2.33730D-12 -1.90887D-03 -3.56027D-15 -1.09664D-11  6.99097D-03
+    9    5.74759D+01  1.01496D-12 -4.19992D+01 -3.53571D+01 -1.89770D-12  1.28140D+00 -1.93616D+02  6.52676D-12  1.66035D+02
 
 
 
@@ -573,14 +562,14 @@ Iterative solution of linear equations
  Frequency         -0.55       -0.16        0.42       12.30       14.45       15.34
  
            1     0.00169    -0.00000    -0.23562     0.00000     0.04696     0.00000
-           2    -0.00001     0.23563    -0.00000     0.08365     0.00000     0.00000
-           3    -0.23563    -0.00001    -0.00170    -0.00000    -0.00001    -0.00000
-           4     0.00171    -0.00000    -0.23565     0.00000    -0.37249     0.00000
-           5    -0.00001     0.23563    -0.00000    -0.66377     0.00000     0.70436
-           6    -0.23564    -0.00001    -0.00166    -0.00000     0.58297    -0.00000
-           7     0.00171    -0.00000    -0.23565     0.00000    -0.37249     0.00000
-           8    -0.00001     0.23563    -0.00000    -0.66377     0.00000    -0.70436
-           9    -0.23561    -0.00001    -0.00174    -0.00000    -0.58299    -0.00000
+           2     0.00000    -0.23563     0.00000    -0.08365     0.00000    -0.00000
+           3    -0.23563    -0.00000    -0.00169     0.00000    -0.00001     0.00000
+           4     0.00170    -0.00000    -0.23565     0.00000    -0.37249     0.00000
+           5     0.00000    -0.23563     0.00000     0.66377     0.00000    -0.70435
+           6    -0.23564    -0.00000    -0.00165     0.00000     0.58297     0.00000
+           7     0.00170    -0.00000    -0.23565     0.00000    -0.37249     0.00000
+           8     0.00000    -0.23563     0.00000     0.66377     0.00000     0.70436
+           9    -0.23561    -0.00000    -0.00173     0.00000    -0.58299     0.00000
 
                     7           8           9
  
@@ -603,14 +592,14 @@ Iterative solution of linear equations
   Mode   [cm**-1]  ||      [d/dqX]             [d/dqY]           [d/dqZ]
  ------ ---------- || ------------------ ------------------ -----------------
     1       -0.550 ||      -0.000              -0.000            -0.000
-    2       -0.164 ||       0.000               0.000             0.000
-    3        0.424 ||       0.000               0.000            -0.000
-    4       12.297 ||      -0.000               3.194            -0.000
-    5       14.447 ||       1.792              -0.000             0.000
-    6       15.335 ||       0.000               0.000             0.000
-    7     1537.658 ||       0.000              -0.000             1.285
-    8     3537.195 ||      -0.000              -0.000             0.353
-    9     3717.881 ||       0.568               0.000             0.000
+    2       -0.164 ||       0.000               0.000            -0.000
+    3        0.424 ||       0.000              -0.000            -0.000
+    4       12.297 ||       0.000               3.194            -0.000
+    5       14.447 ||       1.792               0.000             0.000
+    6       15.335 ||      -0.000               0.000             0.000
+    7     1537.658 ||      -0.000              -0.000             1.285
+    8     3537.195 ||      -0.000               0.000             0.353
+    9     3717.881 ||       0.568              -0.000             0.000
  ----------------------------------------------------------------------------
 
 
@@ -634,12 +623,12 @@ Iterative solution of linear equations
 
 
 
- 
- 
+
+
         Vibrational analysis via the FX method 
   --- with translations and rotations projected out ---
   --- via the Eckart algorithm                      ---
- Projected Nuclear Hessian trans-rot subspace norm:7.7519D-33
+ Projected Nuclear Hessian trans-rot subspace norm:7.5111D-33
                          (should be close to zero!) 
 
           --------------------------------------------------------
@@ -650,14 +639,14 @@ Iterative solution of linear equations
                1            2            3            4            5            6            7            8            9
    ----- ----- ----- ----- -----
     1    4.01048D+01
-    2   -1.26258D-26  0.00000D+00
-    3    1.24374D-08  5.05032D-26  2.10849D+01
-    4   -7.98848D+01  4.46499D-26 -3.97256D+01  3.46405D+02
-    5   -3.63487D-26 -2.10968D-19  6.44452D-26  7.27944D-26  0.00000D+00
-    6   -5.74767D+01 -5.26565D-26 -4.19992D+01  1.93618D+02 -7.82736D-26  1.66032D+02
-    7   -7.98848D+01  5.69790D-26  3.97256D+01 -2.81593D+01  6.84894D-26  3.53586D+01  3.46405D+02
-    8   -3.57592D-26  0.00000D+00  6.46417D-26  7.24031D-26  0.00000D+00 -7.67081D-26  7.00549D-26  0.00000D+00
-    9    5.74767D+01 -1.31248D-25 -4.19992D+01 -3.53586D+01 -1.78072D-25  1.28476D+00 -1.93618D+02 -1.78464D-25  1.66032D+02
+    2    3.15645D-27  0.00000D+00
+    3    1.45869D-08  0.00000D+00  2.10849D+01
+    4   -7.98848D+01 -5.40318D-28 -3.97256D+01  3.46405D+02
+    5    1.70937D-26  0.00000D+00 -2.65247D-26 -3.52231D-26  0.00000D+00
+    6   -5.74767D+01 -7.85918D-28 -4.19992D+01  1.93618D+02  2.85699D-26  1.66032D+02
+    7   -7.98848D+01 -2.55423D-27  3.97256D+01 -2.81593D+01 -2.97440D-26  3.53586D+01  3.46405D+02
+    8    1.80761D-26  0.00000D+00 -2.61532D-26 -3.69843D-26  4.20228D-19  2.63195D-26 -3.65929D-26  0.00000D+00
+    9    5.74767D+01 -2.94719D-27 -4.19992D+01 -3.53586D+01  7.70995D-26  1.28476D+00 -1.93618D+02  7.82736D-26  1.66032D+02
 
  center of mass
  --------------
@@ -702,17 +691,17 @@ Iterative solution of linear equations
 
                     1           2           3           4           5           6
  
- P.Frequency       -0.00        0.00        0.00        0.00        0.00        0.00
+ P.Frequency        0.00        0.00        0.00        0.00        0.00        0.00
  
-           1    -0.23574     0.00000     0.00000     0.00000    -0.01657     0.04336
-           2     0.00000     0.25004     0.00000     0.00000     0.00000     0.00000
-           3    -0.00000     0.00000     0.00000     0.00000    -0.22011    -0.08412
-           4    -0.23480     0.00000     0.00000     0.00000     0.13318    -0.34845
-           5     0.00000     0.00000     0.99611     0.00000     0.00000     0.00000
-           6    -0.00130     0.00000     0.00000     0.00000    -0.42823     0.46044
-           7    -0.23480     0.00000     0.00000     0.00000     0.13318    -0.34845
-           8     0.00000     0.00000     0.00000     0.99611     0.00000     0.00000
-           9     0.00130     0.00000     0.00000     0.00000    -0.01198    -0.62869
+           1     0.00000     0.00000     0.00000    -0.01657     0.04336    -0.23574
+           2     0.25004     0.00000     0.00000     0.00000     0.00000     0.00000
+           3     0.00000     0.00000     0.00000    -0.22011    -0.08412    -0.00000
+           4     0.00000     0.00000     0.00000     0.13318    -0.34845    -0.23480
+           5     0.00000     0.99611     0.00000     0.00000     0.00000     0.00000
+           6     0.00000     0.00000     0.00000    -0.42823     0.46044    -0.00130
+           7     0.00000     0.00000     0.00000     0.13318    -0.34845    -0.23480
+           8     0.00000     0.00000     0.99611     0.00000     0.00000     0.00000
+           9     0.00000     0.00000     0.00000    -0.01198    -0.62869     0.00130
 
                     7           8           9
  
@@ -734,15 +723,15 @@ Iterative solution of linear equations
  Normal Eigenvalue ||    Projected Derivative Dipole Moments (debye/angs)
   Mode   [cm**-1]  ||      [d/dqX]             [d/dqY]           [d/dqZ]
  ------ ---------- || ------------------ ------------------ -----------------
-    1       -0.000 ||       0.004              -0.000             0.000
-    2        0.000 ||       0.000              -1.068            -0.000
+    1        0.000 ||       0.000              -1.068            -0.000
+    2        0.000 ||       0.000               2.128            -0.000
     3        0.000 ||      -0.000               2.128            -0.000
-    4        0.000 ||      -0.000               2.128            -0.000
-    5        0.000 ||       0.640               0.000            -0.000
-    6        0.000 ||       1.674              -0.000             0.000
-    7     1537.658 ||       0.000              -0.000             1.285
-    8     3537.195 ||      -0.000              -0.000             0.353
-    9     3717.881 ||       0.568               0.000             0.000
+    4        0.000 ||       0.640               0.000            -0.000
+    5        0.000 ||       1.674               0.000             0.000
+    6        0.000 ||       0.004               0.000            -0.000
+    7     1537.658 ||      -0.000              -0.000             1.285
+    8     3537.195 ||      -0.000               0.000             0.353
+    9     3717.881 ||       0.568              -0.000             0.000
  ----------------------------------------------------------------------------
 
 
@@ -753,12 +742,12 @@ Iterative solution of linear equations
  Normal Eigenvalue ||           Projected Infra Red Intensities
   Mode   [cm**-1]  || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
  ------ ---------- || -------------- ----------------- ---------- -----------
-    1       -0.000 ||    0.000001           0.000         0.001       0.000
-    2        0.000 ||    0.049483           1.142        48.239       6.623
+    1        0.000 ||    0.049483           1.142        48.239       6.623
+    2        0.000 ||    0.196334           4.530       191.396      26.280
     3        0.000 ||    0.196334           4.530       191.396      26.280
-    4        0.000 ||    0.196334           4.530       191.396      26.280
-    5        0.000 ||    0.017748           0.409        17.302       2.376
-    6        0.000 ||    0.121505           2.803       118.449      16.264
+    4        0.000 ||    0.017748           0.409        17.302       2.376
+    5        0.000 ||    0.121505           2.803       118.449      16.264
+    6        0.000 ||    0.000001           0.000         0.001       0.000
     7     1537.658 ||    0.071588           1.652        69.788       9.582
     8     3537.195 ||    0.005414           0.125         5.278       0.725
     9     3717.881 ||    0.013975           0.322        13.623       1.871
@@ -768,29 +757,18 @@ Iterative solution of linear equations
 
  vib:animation  F
 
- Task  times  cpu:        0.8s     wall:        1.1s
- 
- 
+ Task  times  cpu:        2.2s     wall:        2.2s
+
+
                                 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:  366      366     1.07e+04 1396     1.18e+04   74        0      238     
-number of processes/call 1.11e+00 1.84e+00 1.28e+00 0.00e+00 0.00e+00
-bytes total:             2.09e+06 3.01e+05 2.15e+06 0.00e+00 0.00e+00 1.90e+03
-bytes remote:            8.98e+04 6.85e+04 1.09e+06 -3.20e+02 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 71136 bytes
- 
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -799,38 +777,57 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        26	        49
+	maximum number of blocks	        26	        51
 	current total bytes		         0	         0
-	maximum total bytes		   6367568	  63869320
-	maximum total K-bytes		      6368	     63870
-	maximum total M-bytes		         7	        64
- 
- 
+	maximum total bytes		   9448016	  63869336
+	maximum total K-bytes		      9449	     63870
+	maximum total M-bytes		        10	        64
+
+
                                      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,
@@ -840,4 +837,4 @@ 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:        0.8s     wall:        1.1s
+ Total times  cpu:        2.3s     wall:        2.3s

QA/tests/dft_hyperf_zno6bq/dft_hyperf_zno6bq.nw

@@ -2,37 +2,54 @@ echo
 start dft_zorahyperf_zno6bq
 title dft_zorahyperf_zno6bq
 
-
+charge -10
 geometry 
-symmetry c4
+#symmetry c4
 zn 0. 0. 0.
 O  2. 0. 0
-O -2. 0. 0
+O1 -2. 0. 0
 O  0. 2. 0.
-O  0. -2. 0.
+O1  0. -2. 0.
 O  0. 0. 2.1
-O  0. 0. -2.1 
-bqZn  4.  0.  0. charge 1d-20
-bqZn -4.  0.  0. charge 1d-20
-bqZn  0.  4.  0. charge 1d-20
-bqZn  0. -4.  0. charge 1d-20
-bqZn  0.  0. -4.2 charge 1d-20
-bqZn  0.  0.  4.2 charge 1d-20
+O1  0. 0. -2.1
+bq_zn  4.  0.  0.  charge 1d-20
+bq_zn -4.  0.  0.  charge 1d-20
+bq_zn  0.  4.  0.  charge 1d-20
+bq_zn  0. -4.  0.  charge 1d-20
+bq_zn  0.  0. -4.2  charge 1d-20
+bq_zn  0.  0.  4.2  charge 1d-20
 end
-charge -10
-BASIS "ao basis" spherical 
-* library def2-svp
+
+basis bse spherical
+zn library stuttgart_rsc_1997
+O library def2-svp
 end
-set tolguess 1d-3
-charge 0
+
+ecp bse
+zn library stuttgart_rsc_1997
+bq_zn nelec 10
+bq_zn ul
+2       1.000000000            0.000000000
+bq_zn S
+2      34.150000000          399.987282000
+2      14.590000000           85.485655000
+bq_zn P
+2      39.780000000          277.148960000
+2      14.950000000           69.052205000
+bq_zn D
+2      43.800000000          -34.149349000
+2      14.980000000           -3.291831000
+end
+
+
 dft
  direct
  mult 3
  xc pbe0
- grid xfine
- tolerances tight
+ grid fine
  convergence energy 1d-8 lshift 0.
- end
+ maxiter 99
+end
 task dft
 set dft:no_prune t
 relativistic

QA/tests/dft_napht_masvp/dft_napht_masvp.nw

@@ -0,0 +1,34 @@
+ echo
+start 
+ title "naphthalene in ma-SVP basis set" 
+
+ geometry# units au  
+  C      2.4044      0.7559      0.0000
+  C      2.4328     -0.6584      0.0000
+  C      1.2672     -1.3753      0.0000
+  C      0.0142     -0.7050      0.0000
+  C     -0.0142      0.7048      0.0000
+  C      1.2108      1.4252      0.0000
+  C     -1.2672      1.3754      0.0000
+  C     -2.4328      0.6585      0.0000
+  C     -2.4043     -0.7558      0.0000
+  C     -1.2108     -1.4254      0.0000
+  H      3.3509      1.3062      0.0000
+  H      3.4006     -1.1703      0.0000
+  H      1.2810     -2.4710      0.0000
+  H      1.1803      2.5206      0.0000
+  H     -1.2808      2.4710      0.0000
+  H     -3.4008      1.1701      0.0000
+  H     -3.3508     -1.3060      0.0000
+  H     -1.1805     -2.5207      0.0000
+ end  
+ 
+ basis "ao basis" spherical
+   * library ma-svp
+ end
+
+ dft
+   xc M06-2X
+ end
+
+ task dft optimize

QA/tests/dft_nio_r2scan/dft_nio_r2scan.nw

@@ -0,0 +1,105 @@
+echo
+
+start  bq_nio
+
+charge -18
+
+geometry o noprint noautosym
+  O 0 0 0
+  symmetry c2v
+end
+geometry ni noprint  noautosym noautoz
+  bq 0 0 -2.1 charge +0.5
+  Ni 0 0 0
+  bq 0 0  2.1 charge +0.5
+  symmetry c2v
+end
+
+geometry  nio_old units angstrom noautoz noprint noautosym
+  bqn    0     2.1   0.0 charge +2
+  bqn    0    -2.1   0.0 charge +2
+  bqn   2.1    0.0   0.0 charge +2
+  bqn  -2.1    0.0   0.0 charge +2
+   O     0     0     0
+   Ni    0     0     2.1
+  bq     0     2.1   2.1 charge -2
+  bq     0    -2.1   2.1 charge -2
+  bq    2.1    0     2.1 charge -2
+  bq   -2.1    0     2.1 charge -2
+  bq     0     0     4.2 charge -2
+   Ni    0     0    -2.1
+  bq     0     2.1  -2.1 charge -2
+  bq     0    -2.1  -2.1 charge -2
+  bq    2.1    0    -2.1 charge -2
+  bq   -2.1    0    -2.1 charge -2
+  bq     0     0    -4.2 charge -2
+  symmetry c2v
+end
+
+
+basis "ao basis" spherical
+  ni library "Wachters+f"
+  o library "DZP (Dunning)"
+END
+
+dft
+  direct
+  mulliken
+  mult 1
+  odft
+  xc hfexch
+  convergence energy 1d-8
+end
+
+set geometry ni
+charge +3
+dft
+  odft
+  mult 3
+  vectors input atomic output  nia.mos
+end
+task dft ignore
+
+set geometry ni
+charge +3
+dft
+  odft
+  mult -3
+  vectors input atomic output  nib.mos
+end
+task dft ignore
+
+set geometry o
+charge -2
+dft
+  odft
+  mult 1
+  vectors input atomic output  o.mos
+end
+task dft ignore
+
+charge -10
+set geometry nio_old
+dft
+  mult 1
+  odft
+  vectors input fragment o.mos \
+    nia.mos nib.mos output nio.mos
+  iterations 100
+end
+
+task dft energy 
+
+dft
+ vectors input nio.mos output nwxc.mos
+ xc r2scan
+end
+
+task dft
+
+dft
+ vectors input nio.mos output libxc.mos
+ xc mgga_c_r2scan 1.0 mgga_x_r2scan 1.0
+end
+
+task dft

QA/tests/dft_nio_r2scanl/dft_nio_r2scanl.nw

@@ -0,0 +1,113 @@
+echo
+
+start  bq_nio
+
+charge -18
+
+geometry o noprint noautosym
+  O 0 0 0
+  symmetry c2v
+end
+geometry ni noprint  noautosym noautoz
+  bq 0 0 -2.1 charge +0.5
+  Ni 0 0 0
+  bq 0 0  2.1 charge +0.5
+  symmetry c2v
+end
+
+geometry  nio_old units angstrom noautoz noprint noautosym
+  bqn    0     2.1   0.0 charge +2
+  bqn    0    -2.1   0.0 charge +2
+  bqn   2.1    0.0   0.0 charge +2
+  bqn  -2.1    0.0   0.0 charge +2
+   O     0     0     0
+   Ni    0     0     2.1
+  bq     0     2.1   2.1 charge -2
+  bq     0    -2.1   2.1 charge -2
+  bq    2.1    0     2.1 charge -2
+  bq   -2.1    0     2.1 charge -2
+  bq     0     0     4.2 charge -2
+   Ni    0     0    -2.1
+  bq     0     2.1  -2.1 charge -2
+  bq     0    -2.1  -2.1 charge -2
+  bq    2.1    0    -2.1 charge -2
+  bq   -2.1    0    -2.1 charge -2
+  bq     0     0    -4.2 charge -2
+  symmetry c2v
+end
+
+
+basis "ao basis" spherical
+  ni library "Wachters+f"
+  o library "DZP (Dunning)"
+END
+
+dft
+  direct
+  mulliken
+  mult 1
+  odft
+  xc hfexch
+  convergence energy 1d-8
+end
+
+set geometry ni
+charge +3
+dft
+  odft
+  mult 3
+  vectors input atomic output  nia.mos
+end
+task dft ignore
+
+set geometry ni
+charge +3
+dft
+  odft
+  mult -3
+  vectors input atomic output  nib.mos
+end
+task dft ignore
+
+set geometry o
+charge -2
+dft
+  odft
+  mult 1
+  vectors input atomic output  o.mos
+end
+task dft ignore
+
+charge -10
+set geometry nio_old
+dft
+  mult 1
+  odft
+  vectors input fragment o.mos \
+    nia.mos nib.mos output nio.mos
+  iterations 100
+end
+
+task dft energy 
+
+
+dft
+ vectors input nio.mos output libxc.mos
+ xc mgga_c_r2scan 1.0 mgga_x_r2scan 1.0
+end
+
+#task dft
+
+dft
+ vectors input nio.mos output nwxc.mos
+ xc r2scanl
+end
+
+task dft
+
+dft
+ vectors input nio.mos output libxc.mos
+ xc mgga_c_r2scanl 1.0 mgga_x_r2scanl 1.0
+end
+
+task dft 

QA/tests/dft_pt13_spinsetf/dft_pt13_spinsetf.nw

@@ -0,0 +1,30 @@
+echo
+start
+
+geometry units angstrom noprint
+ pt   0.000000  0.000000  0.000000
+ pt   0.000000  0.        2.67401333
+ symmetry ih
+end
+
+basis "ao basis" spherical
+* library def2-svp
+end
+
+basis "cd basis" spherical
+* library "weigend coulomb fitting"
+end
+
+ecp
+* library def2-ecp
+end
+
+dft
+ xc pbe96 cpbe96
+  mult 27
+ noprint "final vectors analysis" multipole inertia
+ smear 
+end
+set dft:spinset f
+task dft gradient
+

QA/tests/dft_pt13_spinsetf/dft_pt13_spinsetf.out

@@ -0,0 +1,983 @@
+ argument  1 = /data/edo/nwchem/nwchem-symrot/QA/tests/dft_pt13_spinsetf/dft_pt13_spinsetf.nw
+
+
+
+============================== echo of input deck ==============================
+echo
+start
+
+geometry units angstrom noprint
+ pt   0.000000  0.000000  0.000000
+ pt   0.000000  0.        2.67401333
+ symmetry ih
+end
+
+basis "ao basis" spherical
+* library def2-svp
+end
+
+basis "cd basis" spherical
+* library "weigend coulomb fitting"
+end
+
+ecp
+* library def2-ecp
+end
+
+dft
+ xc pbe96 cpbe96
+  mult 27
+ noprint "final vectors analysis" multipole inertia
+ smear
+end
+set dft:spinset f
+task dft 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-symrot/bin/LINUX64/nwchem
+    date            = Fri Aug 11 16:37:26 2023
+
+    compiled        = Fri_Aug_11_15:57:16_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/dft_pt13_spinsetf/dft_pt13_spinsetf.nw
+    prefix          = dft_pt13_spinsetf.
+    data base       = ./dft_pt13_spinsetf.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
+                                -------------------
+
+
+ Turning off AUTOSYM since
+ SYMMETRY directive was detected!
+
+  autoz: excessive number of variables                  1632                  546
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                          def2-svp                  on all atoms 
+
+
+
+
+ Summary of "cd basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                  weigend coulomb fitting           on all atoms 
+
+
+   smearing value not found; defaulting to 1d-3 Hartree.
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                      Basis "ao basis" -> "ao basis" (spherical)
+                      -----
+  pt (Platinum)
+  -------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.65595630E+01 -0.538088
+  1 S  1.38924400E+01  0.914022
+
+  2 S  5.85310447E+00  1.000000
+
+  3 S  1.24986406E+00  1.000000
+
+  4 S  5.56064395E-01  1.000000
+
+  5 S  1.37930938E-01  1.000000
+
+  6 S  4.89890341E-02  1.000000
+
+  7 P  8.10000000E+00  0.729556
+  7 P  7.20000000E+00 -0.954418
+  7 P  1.55884029E+00  0.571405
+  7 P  7.32304022E-01  0.495082
+
+  8 P  3.02704847E-01  1.000000
+
+  9 P  5.00000000E-02  1.000000
+
+ 10 D  4.62995368E+00 -0.087774
+ 10 D  2.19802413E+00  0.211584
+ 10 D  9.36299913E-01  0.465339
+ 10 D  3.71600282E-01  0.411292
+
+ 11 D  1.31559286E-01  1.000000
+
+ 12 F  6.68130000E-01  1.000000
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ pt                         def2-svp                12       32   6s3p2d1f
+
+
+                      Basis "cd basis" -> "cd basis" (spherical)
+                      -----
+  pt (Platinum)
+  -------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  2.73032355E+01  0.425441
+  1 S  1.60607263E+01 -2.874360
+  1 S  9.73447660E+00  7.433524
+  1 S  5.78299470E+00 -6.814068
+
+  2 S  3.40176150E+00  1.000000
+
+  3 S  2.02089640E+00  1.000000
+
+  4 S  1.13115080E+00  1.000000
+
+  5 S  6.65382800E-01  1.000000
+
+  6 S  3.91401600E-01  1.000000
+
+  7 S  2.30236300E-01  1.000000
+
+  8 S  1.12602500E-01  1.000000
+
+  9 P  6.16853560E+00  1.000000
+
+ 10 P  2.74292610E+00  1.000000
+
+ 11 P  1.20255030E+00  1.000000
+
+ 12 P  5.22814900E-01  1.000000
+
+ 13 P  2.26665100E-01  1.000000
+
+ 14 D  3.09540100E+00  1.000000
+
+ 15 D  1.37850360E+00  1.000000
+
+ 16 D  6.22050500E-01  1.000000
+
+ 17 D  2.82954100E-01  1.000000
+
+ 18 D  1.29053600E-01  1.000000
+
+ 19 F  1.68325980E+00 -0.019875
+ 19 F  7.16371800E-01  0.018027
+
+ 20 F  3.08339100E-01  1.000000
+
+ 21 G  2.15582370E+00  1.000000
+
+ 22 G  8.34377900E-01  1.000000
+
+ 23 G  3.20914600E-01  1.000000
+
+
+
+ Summary of "cd basis" -> "cd basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ pt                 weigend coulomb fitting         23       89   8s5p5d2f3g
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ pt                         def2-svp                12       32   6s3p2d1f
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        ag         18
+        t1g        18
+        t2g        12
+        gg         40
+        hg        120
+        au          0
+        t1u        63
+        t2u        51
+        gu         44
+        hu         50
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :    13
+          No. of electrons :   234
+           Alpha electrons :   130
+            Beta electrons :   104
+          Charge           :     0
+          Spin multiplicity:    27
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:   416
+                     number of shells:   156
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:  1157
+                     number of shells:   299
+          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.
+          ---              ---------- --------- --------- ---------
+          pt                  1.35      123          15.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   246
+          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 
+
+          Smearing applied:  0.10D-02 (hartree)
+
+      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:       -1729.72359172
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =   -1541.060616
+ 1-e energy   =  -10528.104730
+ 2-e energy   =    5065.226584
+ HOMO         =      -0.343000
+ LUMO         =      -0.343000
+
+
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ Warning - the HOMO and LUMO are degenerate and you are using symmetry.
+ This can lead to non-variational energies and poor convergence.
+ Modify the initial guess, or use an open-shell wavefunction, or turn
+ off symmetry.
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 ag          2 t1g         3 t2g         4 gg          5 hg      
+     6 au          7 t1u         8 t2u         9 gu         10 hu      
+
+  Orbital symmetries:
+
+     1 ag          2 ag          3 t1u         4 t1u         5 t1u     
+     6 hg          7 hg          8 hg          9 hg         10 hg      
+    11 t2u        12 t2u        13 t2u        14 t1u        15 t1u     
+    16 t1u        17 ag         18 hg         19 hg         20 hg      
+    21 hg         22 hg         23 gu         24 gu         25 gu      
+    26 gu         27 t1u        28 t1u        29 t1u        30 gg      
+    31 gg         32 gg         33 gg         34 hg         35 hg      
+    36 hg         37 hg         38 hg         39 t2u        40 t2u     
+    41 t2u        42 hu         43 hu         44 hu         45 hu      
+    46 hu         47 t1u        48 t1u        49 t1u        50 t1g     
+    51 t1g        52 t1g        53 ag         54 t1u        55 t1u     
+    56 t1u        57 hg         58 hg         59 hg         60 hg      
+    61 hg         62 ag         63 t2u        64 t2u        65 t2u     
+    66 gu         67 gu         68 gu         69 gu         70 gg      
+    71 gg         72 gg         73 gg         74 t1u        75 t1u     
+    76 t1u        77 hg         78 hg         79 hg         80 hg      
+    81 hg         82 hg         83 hg         84 hg         85 hg      
+    86 hg         87 hu         88 hu         89 hu         90 hu      
+    91 hu         92 t2u        93 t2u        94 t2u        95 gg      
+    96 gg         97 gg         98 gg         99 hu        100 hu      
+   101 hu        102 hu        103 hu        104 gu        105 gu      
+   106 gu        107 gu        108 t1g       109 t1g       110 t1g     
+   111 t1u       112 t1u       113 t1u       114 t2g       115 t2g     
+   116 t2g       117 hg        118 hg        119 hg        120 hg      
+   121 hg        122 hg        123 hg        124 hg        125 hg      
+   126 hg        127 ag        128 t2u       129 t2u       130 t2u     
+   131 t1u       132 t1u       133 t1u       134 gu        135 gu      
+   136 gu        137 gu        138 hg        139 hg        140 hg      
+
+
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 ag          2 t1g         3 t2g         4 gg          5 hg      
+     6 au          7 t1u         8 t2u         9 gu         10 hu      
+
+  Orbital symmetries:
+
+     1 ag          2 ag          3 t1u         4 t1u         5 t1u     
+     6 hg          7 hg          8 hg          9 hg         10 hg      
+    11 t2u        12 t2u        13 t2u        14 t1u        15 t1u     
+    16 t1u        17 ag         18 hg         19 hg         20 hg      
+    21 hg         22 hg         23 gu         24 gu         25 gu      
+    26 gu         27 t1u        28 t1u        29 t1u        30 gg      
+    31 gg         32 gg         33 gg         34 hg         35 hg      
+    36 hg         37 hg         38 hg         39 t2u        40 t2u     
+    41 t2u        42 hu         43 hu         44 hu         45 hu      
+    46 hu         47 t1u        48 t1u        49 t1u        50 t1g     
+    51 t1g        52 t1g        53 ag         54 t1u        55 t1u     
+    56 t1u        57 hg         58 hg         59 hg         60 hg      
+    61 hg         62 ag         63 t2u        64 t2u        65 t2u     
+    66 gu         67 gu         68 gu         69 gu         70 gg      
+    71 gg         72 gg         73 gg         74 t1u        75 t1u     
+    76 t1u        77 hg         78 hg         79 hg         80 hg      
+    81 hg         82 hg         83 hg         84 hg         85 hg      
+    86 hg         87 hu         88 hu         89 hu         90 hu      
+    91 hu         92 t2u        93 t2u        94 t2u        95 gg      
+    96 gg         97 gg         98 gg         99 hu        100 hu      
+   101 hu        102 hu        103 hu        104 gu        105 gu      
+   106 gu        107 gu        108 t1g       109 t1g       110 t1g     
+   111 t1u       112 t1u       113 t1u       114 t2g       115 t2g     
+   116 t2g       117 hg        118 hg        119 hg        120 hg      
+   121 hg        122 hg        123 hg        124 hg        125 hg      
+   126 hg        127 ag        128 t2u       129 t2u       130 t2u     
+   131 t1u       132 t1u       133 t1u       134 gu        135 gu      
+   136 gu        137 gu        138 hg        139 hg        140 hg      
+
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./dft_pt13_spinsetf.movecs
+   Time after variat. SCF:      8.8
+
+      3 Center 2 Electron Integral Information
+      ----------------------------------------
+          Maximum number of 3-center 2e- integrals is:       200225792.
+            This is reduced with Schwarz screening to:       131565941.
+            Incore requires a per proc buffer size of:        33873490.
+          Minimum dble words available (all nodes) is:        52386532
+                   This is reduced (for later use) to:        51239618
+                      proc 0 Suggested buffer size is:        33873490
+                         Max Suggested buffer size is:        33873490
+                              no. integral batches is:            1000
+
+          33.873 MW buffer allocated for incore 3-center 
+          2e- integral storage on stack. 
+   Time prior to 1st pass:     11.1
+
+ Grid_pts file          = ./dft_pt13_spinsetf.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     19        Max. recs in file   =    506129
+
+ sigma=  0.10D-02 eFermi= -0.23268 T*S= -7.71E-04 nel(1)=  121.00 nel(2)=  113.00
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       25.94            25942312
+          Stack Space remaining (MW):  ********** 2305843009206029500
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1  -1551.6787044968 -5.47D+03  2.58D-02  4.16D-01    20.0
+                                                     1.61D-02  5.16D-01
+ sigma=  0.10D-02 eFermi= -0.19058 T*S= -4.04E-04 nel(1)=  121.00 nel(2)=  113.00
+
+ d= 0,ls=0.0,diis     2  -1551.0730591876  6.06D-01  8.89D-03  3.25D+00    28.4
+                                                     1.16D-02  3.19D+00
+ sigma=  0.10D-02 eFermi= -0.17597 T*S= -8.25E-04 nel(1)=  119.02 nel(2)=  114.98
+
+ d= 0,ls=0.0,diis     3  -1552.2995857838 -1.23D+00  4.24D-03  3.85D-01    36.8
+                                                     7.07D-03  4.09D-01
+ sigma=  0.10D-02 eFermi= -0.20094 T*S= -4.74E-04 nel(1)=  121.00 nel(2)=  113.00
+
+ d= 0,ls=0.0,diis     4  -1552.1631970662  1.36D-01  4.12D-03  5.40D-01    45.2
+                                                     7.12D-03  5.37D-01
+ sigma=  0.10D-02 eFermi= -0.19667 T*S= -1.95E-03 nel(1)=  121.00 nel(2)=  113.00
+
+ d= 0,ls=0.0,diis     5  -1552.3666463890 -2.03D-01  9.69D-04  1.70D-01    53.7
+                                                     4.66D-03  1.91D-01
+ sigma=  0.10D-02 eFermi= -0.18603 T*S= -2.11E-03 nel(1)=  121.00 nel(2)=  113.00
+
+ d= 0,ls=0.0,diis     6  -1552.4444447710 -7.78D-02  4.20D-04  2.05D-02    62.1
+                                                     7.74D-04  1.87D-02
+ sigma=  0.10D-02 eFermi= -0.18796 T*S= -1.95E-03 nel(1)=  121.00 nel(2)=  113.00
+
+  Resetting Diis
+ d= 0,ls=0.0,diis     7  -1552.4531177081 -8.67D-03  3.20D-04  1.28D-03    70.6
+                                                     5.94D-04  9.32D-04
+ sigma=  0.10D-02 eFermi= -0.18262 T*S= -1.12E-07 nel(1)=  121.00 nel(2)=  113.00
+
+ d= 0,ls=0.0,diis     8  -1552.4501612840  2.96D-03  2.20D-03  3.82D-03    79.4
+                                                     4.72D-03  3.33D-03
+ sigma=  0.10D-02 eFermi= -0.18733 T*S= -2.02E-03 nel(1)=  121.00 nel(2)=  113.00
+
+ d= 0,ls=0.0,diis     9  -1552.1118044603  3.38D-01  1.76D-03  8.57D-01    88.7
+                                                     2.77D-03  9.17D-01
+ sigma=  0.10D-02 eFermi= -0.18720 T*S= -2.05E-03 nel(1)=  121.00 nel(2)=  113.00
+
+ d= 0,ls=0.0,diis    10  -1552.4368630505 -3.25D-01  3.06D-04  3.76D-02    97.5
+                                                     1.71D-03  3.59D-02
+ sigma=  0.10D-02 eFermi= -0.18794 T*S= -2.05E-03 nel(1)=  121.00 nel(2)=  113.00
+
+ d= 0,ls=0.0,diis    11  -1552.4538483574 -1.70D-02  5.14D-05  1.26D-04   106.3
+                                                     5.02D-05  1.01D-04
+ sigma=  0.10D-02 eFermi= -0.18781 T*S= -2.03E-03 nel(1)=  121.00 nel(2)=  113.00
+
+ d= 0,ls=0.0,diis    12  -1552.4538557913 -7.43D-06  2.37D-05  9.83D-05   115.2
+                                                     6.47D-05  8.19D-05
+ sigma=  0.10D-02 eFermi= -0.18775 T*S= -2.03E-03 nel(1)=  121.00 nel(2)=  113.00
+
+ d= 0,ls=0.0,diis    13  -1552.4538436892  1.21D-05  2.17D-05  1.39D-04   124.0
+                                                     2.89D-05  1.16D-04
+ sigma=  0.10D-02 eFermi= -0.18776 T*S= -2.02E-03 nel(1)=  121.00 nel(2)=  113.00
+
+ d= 0,ls=0.0,diis    14  -1552.4538733603 -2.97D-05  3.92D-05  7.21D-05   132.9
+                                                     3.27D-05  6.06D-05
+ sigma=  0.10D-02 eFermi= -0.18778 T*S= -2.01E-03 nel(1)=  121.00 nel(2)=  113.00
+
+ d= 0,ls=0.0,diis    15  -1552.4539052077 -3.18D-05  1.04D-05  2.44D-06   141.8
+                                                     2.14D-05  1.99D-06
+ sigma=  0.10D-02 eFermi= -0.18777 T*S= -2.01E-03 nel(1)=  121.00 nel(2)=  113.00
+
+ d= 0,ls=0.0,diis    16  -1552.4539117370 -6.53D-06  5.64D-06  8.48D-07   150.7
+                                                     3.16D-06  7.23D-07
+ sigma=  0.10D-02 eFermi= -0.18777 T*S= -2.01E-03 nel(1)=  121.00 nel(2)=  113.00
+
+ d= 0,ls=0.0,diis    17  -1552.4539125480 -8.11D-07  1.14D-06  5.53D-08   159.6
+                                                     7.55D-07  4.75D-08
+
+
+         Total DFT energy =    -1552.453912547967
+      One electron energy =   -10546.243443988496
+           Coulomb energy =     5224.553528381736
+    Exchange-Corr. energy =     -152.579513428401
+ Nuclear repulsion energy =     3921.817529817496
+
+ Numeric. integr. density =      233.999998032259
+
+     Total iterative time =    148.5s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     ag                5.0          5.0
+                     t1g               6.0          3.6
+                     t2g               3.0          0.0
+                     gg               12.0         12.0
+                     hg               35.0         32.4
+                     au                0.0          0.0
+                     t1u              21.0         21.0
+                     t2u              12.0         12.0
+                     gu               12.0         12.0
+                     hu               15.0         15.0
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      4      8      6      7      9      7
+ overlap   1.000  1.000  0.778  0.721  0.683  0.817  0.668  0.655  0.606  0.551
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     13     13     16     15     14     26     23     23     24
+ overlap   0.792  0.715  0.624  0.805  0.925  0.830  0.750  0.635  0.639  0.751
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     20     19     18     22     21     17     27     29     28     31
+ overlap   0.707  0.695  0.734  0.585  0.986  1.000  0.775  0.771  0.927  0.796
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     33     30     32     43     44     45     42     46     39     40
+ overlap   0.736  0.863  0.750  0.721  0.760  0.891  0.595  0.646  0.794  0.767
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     41     37     38     36     34     35     49     48     49     51
+ overlap   0.804  0.991  0.757  0.938  0.904  0.964  0.744  0.703  0.634  0.704
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     51     50     53     58     55     54     56     57     59     61
+ overlap   0.641  0.791  1.000  0.757  0.755  0.980  0.823  0.777  0.856  0.674
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     61     62     63     65     64     68     66     69     67     72
+ overlap   0.738  1.000  0.897  0.946  0.931  0.878  0.806  0.811  0.923  0.983
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     70     71     73     75     76     74     78     81     80     79
+ overlap   0.755  0.687  0.824  0.939  0.852  0.911  0.695  0.722  0.739  0.763
+
+
+   alpha     81     82     83     84     85     86     87     88     89     90
+    beta     78     86     83     85     84     82     87     90     91     89
+ overlap   0.613  0.750  0.589  0.930  0.807  0.875  0.746  0.824  0.765  0.888
+
+
+   alpha     91     92     93     94     95     96     97     98     99    100
+    beta     88     93     94     92     98     97     96     95    101     99
+ overlap   0.894  0.667  0.807  0.708  0.854  0.825  0.973  0.905  0.633  0.594
+
+
+   alpha    101    102    103    104    105    106    107    108    109    110
+    beta    100    102    105    106    103    106    104    109    108    110
+ overlap   0.695  0.758  0.602  0.602  0.550  0.624  0.547  0.794  0.815  0.842
+
+
+   alpha    111    112    113    114    115    116    117    118    119    120
+    beta    113    115    112    111    114    117    116    118    119    120
+ overlap   0.643  0.795  0.736  0.642  0.838  0.680  0.782  0.794  0.690  0.690
+
+
+   alpha    121    122    123    124    125    126    127    128    129    130
+    beta    119    122    126    124    125    126    127    130    129    130
+ overlap   0.668  0.961  0.665  0.880  0.914  0.657  0.999  0.689  0.793  0.722
+
+
+   alpha    131    132    133    134    135    136    137    138    139    140
+    beta    133    131    132    136    137    134    134    138    142    141
+ overlap   0.741  0.715  0.747  0.947  0.789  0.689  0.603  0.815  0.685  0.662
+
+
+   alpha    141    142    143    144    145    146    147    148    149    150
+    beta    141    142    143    148    146    144    147    145    153    155
+ overlap   0.613  0.602  0.999  0.595  0.682  0.736  0.692  0.961  0.748  0.635
+
+
+   alpha    151    152    153    154    155    156    157    158    159    160
+    beta    155    152    149    150    151    158    157    156    162    163
+ overlap   0.765  0.796  0.955  0.742  0.699  0.828  0.618  0.781  0.819  0.708
+
+
+   alpha    161    162    163    164    165    166    167    168    169    170
+    beta    160    159    161    165    166    164    169    168    167    170
+ overlap   0.901  0.884  0.678  0.735  0.690  0.914  0.968  0.985  0.957  1.000
+
+
+   alpha    171    172    173    174    175    176    177    178    179    180
+    beta    171    172    173    178    178    177    175    174    179    182
+ overlap   0.994  0.993  0.988  0.612  0.619  0.987  0.793  0.762  0.921  0.664
+
+
+   alpha    181    182    183    184    185    186    187    188    189    190
+    beta    182    180    183    185    187    184    184    188    188    189
+ overlap   0.684  0.762  0.983  0.703  0.946  0.628  0.738  0.598  0.765  0.757
+
+
+   alpha    191    192    193    194    195    196    197    198    199    200
+    beta    191    192    194    194    200    195    196    199    198    197
+ overlap   0.713  0.890  0.690  0.711  1.000  0.826  0.868  0.694  0.815  0.748
+
+
+   alpha    201    202    203    204    205    206    207    208    209    210
+    beta    201    202    203    205    205    204    207    208    208    210
+ overlap   0.957  0.912  0.870  0.714  0.694  0.946  0.812  0.758  0.615  0.990
+
+
+   alpha    211    212    213    214    215    216    217    218    219    220
+    beta    213    214    212    211    216    217    215    219    220    218
+ overlap   0.678  0.715  0.729  0.682  0.917  0.781  0.798  0.742  0.626  0.799
+
+
+   alpha    221    222    223    224    225    226    227    228    229    230
+    beta    219    222    223    225    224    228    226    226    230    233
+ overlap   0.594  0.670  0.750  0.808  0.868  0.741  0.654  0.751  0.777  0.745
+
+
+   alpha    231    232    233    234    235    236    237    238    239    240
+    beta    232    229    231    238    235    236    235    237    239    243
+ overlap   0.795  0.783  0.671  0.686  0.601  0.777  0.716  0.739  1.000  0.893
+
+
+   alpha    241    242    243    244    245    246    247    248    249    250
+    beta    244    241    242    240    247    245    246    249    250    248
+ overlap   0.794  0.675  0.831  0.991  0.990  0.989  0.981  0.915  0.968  0.896
+
+
+   alpha    251    252    253    254    255    256    257    258    259    260
+    beta    253    254    251    252    255    256    257    261    260    258
+ overlap   0.735  0.960  0.990  0.729  0.974  0.780  0.786  0.931  0.798  0.971
+
+
+   alpha    261    262    263    264    265    266    267    268    269    270
+    beta    259    263    262    264    266    265    271    267    270    268
+ overlap   0.804  0.778  0.903  0.883  0.703  0.918  0.635  0.954  0.866  0.904
+
+
+   alpha    271    272    273    274    275    276    277    278    279    280
+    beta    271    272    273    276    273    275    279    277    278    280
+ overlap   0.672  0.779  0.610  0.695  0.700  0.901  0.799  0.815  0.947  0.945
+
+
+   alpha    281    282    283    284    285    286    287    288    289    290
+    beta    282    281    284    285    285    287    289    286    288    290
+ overlap   0.764  0.739  0.749  0.707  0.676  0.651  0.758  0.925  0.826  0.690
+
+
+   alpha    291    292    293    294    295    296    297    298    299    300
+    beta    293    291    292    295    294    296    297    298    300    300
+ overlap   0.787  0.961  0.758  0.849  0.867  0.729  1.000  0.975  0.650  0.733
+
+
+   alpha    301    302    303    304    305    306    307    308    309    310
+    beta    301    302    303    306    305    304    307    310    309    308
+ overlap   0.831  0.809  0.977  0.742  0.888  0.860  0.702  0.834  0.921  0.889
+
+
+   alpha    311    312    313    314    315    316    317    318    319    320
+    beta    311    313    314    312    315    317    316    318    320    319
+ overlap   0.828  0.921  0.935  0.983  0.806  0.763  0.853  0.862  0.825  0.689
+
+
+   alpha    321    322    323    324    325    326    327    328    329    330
+    beta    321    325    323    322    324    326    327    329    331    330
+ overlap   0.843  0.822  0.914  0.834  0.767  0.649  0.769  0.716  0.786  0.707
+
+
+   alpha    331    332    333    334    335    336    337    338    339    340
+    beta    328    333    334    332    339    337    339    336    335    342
+ overlap   0.833  0.866  0.861  0.743  0.663  0.712  0.697  0.644  0.914  0.697
+
+
+   alpha    341    342    343    344    345    346    347    348    349    350
+    beta    343    341    340    344    345    346    348    347    349    351
+ overlap   0.777  0.707  0.745  0.674  0.738  0.815  0.738  0.738  0.793  0.793
+
+
+   alpha    351    352    353    354    355    356    357    358    359    360
+    beta    350    353    352    354    355    358    357    357    359    360
+ overlap   0.875  0.944  0.762  0.841  0.947  0.982  0.698  0.711  0.824  0.808
+
+
+   alpha    361    362    363    364    365    366    367    368    369    370
+    beta    362    361    365    364    363    368    366    367    369    373
+ overlap   0.841  0.840  0.974  0.987  0.982  0.856  0.828  0.687  0.927  0.635
+
+
+   alpha    371    372    373    374    375    376    377    378    379    380
+    beta    372    372    371    374    377    375    376    382    380    379
+ overlap   0.591  0.693  0.713  1.000  0.843  0.828  0.976  0.832  0.921  0.854
+
+
+   alpha    381    382    383    384    385    386    387    388    389    390
+    beta    381    378    383    385    384    386    387    388    388    390
+ overlap   0.860  0.736  0.931  0.872  0.868  1.000  0.950  0.705  0.697  1.000
+
+
+   alpha    391    392    393    394    395    396    397    398    399    400
+    beta    391    394    392    393    395    396    397    399    400    401
+ overlap   1.000  0.645  0.844  0.799  0.855  0.779  0.829  0.767  0.895  0.577
+
+
+   alpha    401    402    403    404    405    406    407    408    409    410
+    beta    398    401    403    404    406    405    407    409    410    408
+ overlap   0.745  0.683  1.000  1.000  0.924  0.861  0.893  0.736  0.748  0.864
+
+
+   alpha    411    412    413    414    415    416
+    beta    411    413    414    415    415    416
+ overlap   0.716  0.766  0.802  0.575  0.578  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =     20.0200 (Exact =    20.0000)
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :    13
+          No. of electrons :   234
+           Alpha electrons :   130
+            Beta electrons :   104
+          Charge           :     0
+          Spin multiplicity:    27
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:   416
+                     number of shells:   156
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:  1157
+                     number of shells:   299
+          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.
+          ---              ---------- --------- --------- ---------
+          pt                  1.35      123          15.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   246
+          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 
+
+          Smearing applied:  0.10D-02 (hartree)
+
+      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
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 pt     -0.000000   0.000000   0.000000   -0.000000   0.000000   0.000000
+   2 pt     -0.000000  -0.000000   5.053152    0.000000  -0.000000  -0.000160
+   3 pt      3.656495  -2.656599   2.259838   -0.000116   0.000084  -0.000072
+   4 pt      4.519677  -0.000000  -2.259838   -0.000144   0.000000   0.000072
+   5 pt      1.396657   4.298468  -2.259838   -0.000044  -0.000136   0.000072
+   6 pt     -3.656495  -2.656599  -2.259838    0.000116   0.000084   0.000072
+   7 pt     -3.656495   2.656599  -2.259838    0.000116  -0.000084   0.000072
+   8 pt     -1.396657  -4.298468   2.259838    0.000044   0.000136  -0.000072
+   9 pt      0.000000   0.000000  -5.053152   -0.000000   0.000000   0.000160
+  10 pt     -1.396657   4.298468   2.259838    0.000044  -0.000136  -0.000072
+  11 pt      3.656495   2.656599   2.259838   -0.000116  -0.000084  -0.000072
+  12 pt     -4.519677   0.000000   2.259838    0.000144  -0.000000  -0.000072
+  13 pt      1.396657  -4.298468  -2.259838   -0.000044   0.000136   0.000072
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.82   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.82   |       0.00   |
+                 ----------------------------------------
+
+ Task  times  cpu:      176.8s     wall:      176.8s
+
+
+                                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	        47	        69
+	current total bytes		         0	         0
+	maximum total bytes		   2602752	 312124872
+	maximum total K-bytes		      2603	    312125
+	maximum total M-bytes		         3	       313
+
+
+                                     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:      176.9s     wall:      176.9s

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
+
+

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

QA/tests/dft_tennessine/dft_tennessine.nw

@@ -0,0 +1,104 @@
+echo
+
+start
+
+title "Tenessine"
+charge 0
+geometry 
+Ts        0. 0. 0.
+symmetry c2v
+end
+
+relativistic
+   DOUGLAS-KROLL DKH
+end
+
+# Ts dyall.v2z decontr 26s23p17d10f
+basis spherical
+ Ts S; 5.25589660E+07 1.0
+ Ts S; 1.39622807E+07 1.0
+ Ts S; 4.73580777E+06 1.0
+ Ts S; 1.77055155E+06 1.0
+ Ts S; 7.21438834E+05 1.0
+ Ts S; 3.08728868E+05 1.0
+ Ts S; 1.37769819E+05 1.0
+ Ts S; 6.31102557E+04 1.0
+ Ts S; 2.95481902E+04 1.0
+ Ts S; 1.40571584E+04 1.0
+ Ts S; 6.78665037E+03 1.0
+ Ts S; 3.32284017E+03 1.0
+ Ts S; 1.65532803E+03 1.0
+ Ts S; 8.34251093E+02 1.0
+ Ts S; 4.31714084E+02 1.0
+ Ts S; 2.28450220E+02 1.0
+ Ts S; 1.23329160E+02 1.0
+ Ts S; 6.77383376E+01 1.0
+ Ts S; 3.44769397E+01 1.0
+ Ts S; 1.96687234E+01 1.0
+ Ts S; 9.71913239E+00 1.0
+ Ts S; 5.35865868E+00 1.0
+ Ts S; 2.24658072E+00 1.0
+ Ts S; 1.14580781E+00 1.0
+ Ts S; 3.79419796E-01 1.0
+ Ts S; 1.45755955E-01 1.0
+ Ts P; 4.50079474E+07 1.0
+ Ts P; 1.25887001E+07 1.0
+ Ts P; 3.82527515E+06 1.0
+ Ts P; 1.24107592E+06 1.0
+ Ts P; 4.23497767E+05 1.0
+ Ts P; 1.50750108E+05 1.0
+ Ts P; 5.57553472E+04 1.0
+ Ts P; 2.14132811E+04 1.0
+ Ts P; 8.56301977E+03 1.0
+ Ts P; 3.57984955E+03 1.0
+ Ts P; 1.56686094E+03 1.0
+ Ts P; 7.16151398E+02 1.0
+ Ts P; 3.39848795E+02 1.0
+ Ts P; 1.64014961E+02 1.0
+ Ts P; 8.22626489E+01 1.0
+ Ts P; 4.02034342E+01 1.0
+ Ts P; 2.08756913E+01 1.0
+ Ts P; 9.96460376E+00 1.0
+ Ts P; 5.01432190E+00 1.0
+ Ts P; 2.11448402E+00 1.0
+ Ts P; 9.40561230E-01 1.0
+ Ts P; 2.93186959E-01 1.0
+ Ts P; 8.92968449E-02 1.0
+ Ts D; 8.83574648E+04 1.0
+ Ts D; 2.05729720E+04 1.0
+ Ts D; 6.58130697E+03 1.0
+ Ts D; 2.52237884E+03 1.0
+ Ts D; 1.08894908E+03 1.0
+ Ts D; 5.10258847E+02 1.0
+ Ts D; 2.53088086E+02 1.0
+ Ts D; 1.30617020E+02 1.0
+ Ts D; 6.88645118E+01 1.0
+ Ts D; 3.63215132E+01 1.0
+ Ts D; 1.95080977E+01 1.0
+ Ts D; 1.02633964E+01 1.0
+ Ts D; 5.29989718E+00 1.0
+ Ts D; 2.64229268E+00 1.0
+ Ts D; 1.24755275E+00 1.0
+ Ts D; 5.46674430E-01 1.0
+ Ts D; 2.07169726E-01 1.0
+ Ts F; 1.55874574E+03 1.0
+ Ts F; 5.16482517E+02 1.0
+ Ts F; 2.16090441E+02 1.0
+ Ts F; 1.00375884E+02 1.0
+ Ts F; 4.91918626E+01 1.0
+ Ts F; 2.47415547E+01 1.0
+ Ts F; 1.24172009E+01 1.0
+ Ts F; 6.07887380E+00 1.0
+ Ts F; 2.84454763E+00 1.0
+ Ts F; 1.19184727E+00 1.0
+end
+
+dft
+  mult 2
+  direct
+end
+
+#set int:cando_nw f
+#set int:cando_txs f
+
+task dft 

QA/tests/disp_dimer_ch4/disp_dimer_ch4.nw

@@ -5,7 +5,7 @@ echo
 title "ch4_2"
 
 
-start ch4_2
+start
 
 geometry units angstroms noautoz
  C 0.00000000 0.00000000 1.78977169

QA/tests/disp_dimer_ch4_cgmin/disp_dimer_ch4_cgmin.nw

@@ -5,7 +5,7 @@ echo
 title "ch4_2"
 
 
-start ch4_2
+start
 
 geometry units angstroms noautoz
  C 0.00000000 0.00000000 1.78977169

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

QA/tests/ecp_freq/ecp_freq.nw

@@ -0,0 +1,27 @@
+start
+title "ECP frequency test"
+
+echo
+geometry  noautoz
+    Cd  0.  0. -0.73
+    C   0.  0.  1.46
+    O   0.  0.  2.6
+ symmetry c2v
+end
+
+DFT
+  xc xpbe96 cpbe96
+  mult 3
+noprint "final vectors analysis" multipole
+end
+
+BASIS spherical
+  * library def2-tzvpp
+end
+
+ECP
+  Cd library def2-ecp
+end
+set int:txs:limxmem 28299536
+task dft optimize
+task dft freq