From a5751a200a8da2c295d63746ea4b24e5bea25b4d Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 25 Oct 2022 17:09:35 -0700 Subject: [PATCH 001/134] ifx fix [ci skip] --- src/geom/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/geom/GNUmakefile b/src/geom/GNUmakefile index 8ae6e46712..35c7d463d7 100644 --- a/src/geom/GNUmakefile +++ b/src/geom/GNUmakefile @@ -38,7 +38,7 @@ include ../config/makelib.h FOPTIMIZE += -O0 endif endif - ifeq ($(FC),ifort) + ifeq ($(_FC),ifort) FOPTIONS += -save endif ifeq ($(_FC),xlf) From 6de59b632a228ad0220d3abd9bd20d629b945cc5 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 27 Oct 2022 12:54:04 -0700 Subject: [PATCH 002/134] 7.2.0 release [ci skip] --- release.notes.7.2.0 | 19 +++++++++++++++++++ src/config/makefile.h | 2 +- src/nwchem.F | 6 +++--- 3 files changed, 23 insertions(+), 4 deletions(-) create mode 100644 release.notes.7.2.0 diff --git a/release.notes.7.2.0 b/release.notes.7.2.0 new file mode 100644 index 0000000000..deebb437cb --- /dev/null +++ b/release.notes.7.2.0 @@ -0,0 +1,19 @@ +NWChem Version 7.2.0 Release Notes + +NWChem is now available on Github at +https://github.com/nwchemgit/nwchem + +New User Manual wiki pages at +https://github.com/nwchemgit/nwchem/wiki + +NWChem 7.2.0 is released as open-source under the ECL 2.0 license. + +NWChem 7.2.0 will be released with the latest Global Arrays Toolkit (v5.8.2). + +NEW FUNCTIONALITY + +TBD + +BUG FIXES/ENHANCEMENTS + +TBD \ No newline at end of file diff --git a/src/config/makefile.h b/src/config/makefile.h index 6e31f556f1..fbc06dbdfc 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -19,7 +19,7 @@ # For development tree #RELEASE := # For current release tree -RELEASE := 7.0.0 +RELEASE := 7.2.0 # ifndef NWCHEM_TOP diff --git a/src/nwchem.F b/src/nwchem.F index 3bd2bf0af5..ecc02e1f9b 100644 --- a/src/nwchem.F +++ b/src/nwchem.F @@ -30,7 +30,7 @@ c c $Id$ c c ====================================================================================================== -C> \mainpage Northwest Computational Chemistry Package (NWChem) 7.0.1 +C> \mainpage Northwest Computational Chemistry Package (NWChem) 7.2.0 C> C> NWChem is an open-source computational chemistry package distributed under the terms of C> the Educational Community License (ECL) 2.0 @@ -461,7 +461,7 @@ c write(LuOut,*) write(LuOut,*) call util_print_centered(LuOut, - $ 'Northwest Computational Chemistry Package (NWChem) 7.0.1', + $ 'Northwest Computational Chemistry Package (NWChem) 7.2.0', $ 40, .true.) write(LuOut,*) write(LuOut,*) @@ -557,7 +557,7 @@ C C Print version information to ecce.out file C compiled(inp_strlen(compiled)+1:inp_strlen(compiled)+25) = - $ ' Version 7.0.1' + $ ' Version 7.2.0' call ecce_print_version(compiled(1:inp_strlen(compiled))) C If ( Inp_StrLen(BatchID) .gt. 0) then From 583ddb0035e73fc4e0db0e44478f05277f4b248b Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 27 Oct 2022 17:51:28 -0700 Subject: [PATCH 003/134] unset USE_OPENMP https://github.com/nwchemgit/nwchem/issues/678 --- src/nwpw/GNUmakefile | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/nwpw/GNUmakefile b/src/nwpw/GNUmakefile index 250fa4e2af..3a625efe79 100644 --- a/src/nwpw/GNUmakefile +++ b/src/nwpw/GNUmakefile @@ -11,7 +11,14 @@ LIBRARY = libnwpw.a +$(info USE_OPENMP $(origin USE_OPENMP)) +ifdef USE_OPENMP +# QA issues +override undefine USE_OPENMP +endif + +$(info USE_OPENMP $(origin USE_OPENMP)) LIB_DEFINES = From bc68522c25926ef9dec0eb41236ac2d09d955da1 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 28 Oct 2022 13:24:56 -0700 Subject: [PATCH 004/134] USE_ASAN conflicts with MALLOC_PERTURB_ [ci skip] --- QA/runtests.mpi.unix | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix index 905e682a0c..812f9f9e03 100755 --- a/QA/runtests.mpi.unix +++ b/QA/runtests.mpi.unix @@ -32,7 +32,9 @@ export HYDRA_DEBUG=0 # find memory leaks using this glibc feature that # initialized memory blocks to non-zero values -export MALLOC_PERTURB_=$(($RANDOM % 255 + 1)) +if [[ -z "${USE_ASAN}" ]]; then + export MALLOC_PERTURB_=$(($RANDOM % 255 + 1)) +fi if [[ -z "${NWCHEM_TARGET}" ]]; then UNAME_S=$(uname -s) From 173b83b316c5511ad6007e6bed81191899f8847e Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 29 Oct 2022 10:37:18 -0700 Subject: [PATCH 005/134] limit np for talc [ci skip] --- QA/doqmtests.mpi | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 1a6b6ebdb3..fca09ad531 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -685,7 +685,8 @@ echo 'Please check the final values for the last optimized structure.' let "myexit+=$?" ./runtests.mpi.unix procs $np dielsalder let "myexit+=$?" -./runtests.mpi.unix procs $np talc +np_small=$(get_limit $np 16) +./runtests.mpi.unix procs $np_small talc let "myexit+=$?" echo 'The intermediate energy values for the numerical gradient ' echo 'test may cause some differences.' From 72c80e14b59e4192acdc337fd054601c517cd0b3 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 25 Oct 2022 17:32:05 -0700 Subject: [PATCH 006/134] updates --- .github/workflows/docker_actions.yml | 13 ++++--------- 1 file changed, 4 insertions(+), 9 deletions(-) diff --git a/.github/workflows/docker_actions.yml b/.github/workflows/docker_actions.yml index 48d019ec22..90faaa4bfa 100644 --- a/.github/workflows/docker_actions.yml +++ b/.github/workflows/docker_actions.yml @@ -36,7 +36,7 @@ jobs: key: ${{ matrix.folder}}-${{ matrix.fc}}/${{ matrix.archs}}-nwchem-dockeractions-v002 - name: Qemu id: qemu - uses: docker/setup-qemu-action@v1 + uses: docker/setup-qemu-action@v2 with: image: crazymax/binfmt:v6.0.0 - name: Available platforms @@ -44,15 +44,10 @@ jobs: echo ${{ steps.qemu.outputs.platforms }} docker images - name: Set up Docker Buildx - uses: docker/setup-buildx-action@v1 + uses: docker/setup-buildx-action@v2 with: driver-opts: | image=moby/buildkit:master - - name: Get Arch - id: get-arch - run: | - echo "::set-output name=arch::$(echo ${{matrix.archs }} | sed 's/linux//'|sed 's/\///g' )" - shell: bash - name: fetch cache if: (steps.setup-cache.outputs.cache-hit == 'true') && ( matrix.folder != 'helloworld' ) run: | @@ -62,14 +57,14 @@ jobs: rsync -av ~/cache/libext* cache/. ; \ echo "libext cache fetched" ; \ fi - - uses: haya14busa/action-cond@v1 + - uses: haya14busa/action-cond@dependabot/npm_and_yarn/actions/core-1.9.1 id: cache-hit-reporter with: cond: ${{ steps.setup-cache.outputs.cache-hit != '' }} if_true: "Y" if_false: "N" - name: build_schedule - uses: docker/build-push-action@v2 + uses: docker/build-push-action@v3 with: push: false context: ${{ matrix.folder }} From b6ab7229dbfad01346ecf1b0d27d279ff5083139 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 29 Oct 2022 10:32:17 -0700 Subject: [PATCH 007/134] add NWCHEM_BRANCH build arg [ci skip] --- .github/workflows/docker_actions.yml | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/.github/workflows/docker_actions.yml b/.github/workflows/docker_actions.yml index 90faaa4bfa..d8d34ad552 100644 --- a/.github/workflows/docker_actions.yml +++ b/.github/workflows/docker_actions.yml @@ -63,6 +63,10 @@ jobs: cond: ${{ steps.setup-cache.outputs.cache-hit != '' }} if_true: "Y" if_false: "N" + - name: print env + run: | + echo 'GITHUB_REF_NAME' $GITHUB_REF_NAME + echo 'GITHUB_REF_TYPE' $GITHUB_REF_TYPE - name: build_schedule uses: docker/build-push-action@v3 with: @@ -74,6 +78,7 @@ jobs: build-args: | FC=${{ matrix.fc }} CACHE_HIT=${{ steps.cache-hit-reporter.outputs.value }} + NWCHEM_BRANCH=$GITUB_REF_NAME - name: store cache run: | mkdir -p ~/cache/ From 15f98ae3abae27ffd34f9ece0493b7333562d16f Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 29 Oct 2022 10:34:59 -0700 Subject: [PATCH 008/134] indentation [ci skip] --- .github/workflows/docker_actions.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/docker_actions.yml b/.github/workflows/docker_actions.yml index d8d34ad552..2365d5e9e1 100644 --- a/.github/workflows/docker_actions.yml +++ b/.github/workflows/docker_actions.yml @@ -64,9 +64,9 @@ jobs: if_true: "Y" if_false: "N" - name: print env - run: | - echo 'GITHUB_REF_NAME' $GITHUB_REF_NAME - echo 'GITHUB_REF_TYPE' $GITHUB_REF_TYPE + run: | + echo 'GITHUB_REF_NAME' $GITHUB_REF_NAME + echo 'GITHUB_REF_TYPE' $GITHUB_REF_TYPE - name: build_schedule uses: docker/build-push-action@v3 with: From 685134ec559e9a32fcda8aa6eba472466f64c1b7 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 29 Oct 2022 10:41:06 -0700 Subject: [PATCH 009/134] typo [ci skip] --- .github/workflows/docker_actions.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/docker_actions.yml b/.github/workflows/docker_actions.yml index 2365d5e9e1..d626aea196 100644 --- a/.github/workflows/docker_actions.yml +++ b/.github/workflows/docker_actions.yml @@ -78,7 +78,7 @@ jobs: build-args: | FC=${{ matrix.fc }} CACHE_HIT=${{ steps.cache-hit-reporter.outputs.value }} - NWCHEM_BRANCH=$GITUB_REF_NAME + NWCHEM_BRANCH=$GITHUB_REF_NAME - name: store cache run: | mkdir -p ~/cache/ From 25f7c14fe68dbd781ed31c840a4ac4f5e77242eb Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 29 Oct 2022 10:56:48 -0700 Subject: [PATCH 010/134] github_env [ci skip] --- .github/workflows/docker_actions.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/docker_actions.yml b/.github/workflows/docker_actions.yml index d626aea196..5b98620bd8 100644 --- a/.github/workflows/docker_actions.yml +++ b/.github/workflows/docker_actions.yml @@ -66,6 +66,7 @@ jobs: - name: print env run: | echo 'GITHUB_REF_NAME' $GITHUB_REF_NAME + echo "nwchem_branch=$(echo $GITHUB_REF_NAME)" >> $GITHUB_ENV echo 'GITHUB_REF_TYPE' $GITHUB_REF_TYPE - name: build_schedule uses: docker/build-push-action@v3 @@ -78,7 +79,7 @@ jobs: build-args: | FC=${{ matrix.fc }} CACHE_HIT=${{ steps.cache-hit-reporter.outputs.value }} - NWCHEM_BRANCH=$GITHUB_REF_NAME + NWCHEM_BRANCH=${{ env.nwchem_branch }} - name: store cache run: | mkdir -p ~/cache/ From ed4fb3ac54d39ed0dec644c16cca7abfb987d093 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 29 Oct 2022 10:58:15 -0700 Subject: [PATCH 011/134] context [ci skip] --- .github/workflows/docker_actions.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/docker_actions.yml b/.github/workflows/docker_actions.yml index 5b98620bd8..3312e29daa 100644 --- a/.github/workflows/docker_actions.yml +++ b/.github/workflows/docker_actions.yml @@ -66,7 +66,8 @@ jobs: - name: print env run: | echo 'GITHUB_REF_NAME' $GITHUB_REF_NAME - echo "nwchem_branch=$(echo $GITHUB_REF_NAME)" >> $GITHUB_ENV + echo "nwchem_branch=$(echo $GITHUB_REF_NAME)" >> $GITHUB_ENV + echo " ${{ github.ref_name }} " ${{ github.ref_name }} ||true echo 'GITHUB_REF_TYPE' $GITHUB_REF_TYPE - name: build_schedule uses: docker/build-push-action@v3 From 63dccb56c0e6438579908ed509a14c6781f355d7 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 29 Oct 2022 11:02:06 -0700 Subject: [PATCH 012/134] context [ci skip] --- .github/workflows/docker_actions.yml | 8 +------- 1 file changed, 1 insertion(+), 7 deletions(-) diff --git a/.github/workflows/docker_actions.yml b/.github/workflows/docker_actions.yml index 3312e29daa..6e3f948b70 100644 --- a/.github/workflows/docker_actions.yml +++ b/.github/workflows/docker_actions.yml @@ -63,12 +63,6 @@ jobs: cond: ${{ steps.setup-cache.outputs.cache-hit != '' }} if_true: "Y" if_false: "N" - - name: print env - run: | - echo 'GITHUB_REF_NAME' $GITHUB_REF_NAME - echo "nwchem_branch=$(echo $GITHUB_REF_NAME)" >> $GITHUB_ENV - echo " ${{ github.ref_name }} " ${{ github.ref_name }} ||true - echo 'GITHUB_REF_TYPE' $GITHUB_REF_TYPE - name: build_schedule uses: docker/build-push-action@v3 with: @@ -80,7 +74,7 @@ jobs: build-args: | FC=${{ matrix.fc }} CACHE_HIT=${{ steps.cache-hit-reporter.outputs.value }} - NWCHEM_BRANCH=${{ env.nwchem_branch }} + NWCHEM_BRANCH=${{ github.ref_name }} - name: store cache run: | mkdir -p ~/cache/ From f06e9b1daef3899ac8e63f6ca8e2eba3d603cb0b Mon Sep 17 00:00:00 2001 From: edoapra Date: Sun, 30 Oct 2022 19:26:21 -0700 Subject: [PATCH 013/134] fix gfortran detection --- src/libext/openblas/build_openblas.sh | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index 958d7b0bdd..7963f68531 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -136,10 +136,11 @@ elif [[ -n ${FC} ]] && [[ "${FC}" == "ifort" ]] || [[ "${FC}" == "ifx" ]]; then LAPACK_FPFLAGS_VAL=" -fp-model source -O2 -g " else #assuming gfortran + FORCETARGET+=' F_COMPILER=GFORTRAN ' LAPACK_FPFLAGS_VAL=" " if [[ ${BLAS_SIZE} == 8 ]]; then - LAPACK_FLAGS_VAL+=" -fdefault-integer-8" - fi + LAPACK_FPFLAGS_VAL+=" -fdefault-integer-8" + fi fi if [[ -z "${CC}" ]]; then CC=cc @@ -187,7 +188,8 @@ if [[ ! -z "${USE_OPENMP}" ]]; then unset USE_OPENMP NWCHEM_USE_OPENMP=1 fi -echo make $FORCETARGET LAPACK_FPFLAGS=$LAPACK_FPFLAGS_VAL INTERFACE64=$sixty4_int BINARY=$binary NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD=$THREADOPT libs netlib -j4 +echo FC is $FC +echo make FC=$FC $FORCETARGET LAPACK_FPFLAGS=$LAPACK_FPFLAGS_VAL INTERFACE64=$sixty4_int BINARY=$binary NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD=$THREADOPT libs netlib -j4 echo echo OpenBLAS compilation in progress echo output redirected to libext/openblas/OpenBLAS/openblas.log @@ -195,7 +197,7 @@ echo if [[ ${_FC} == xlf ]]; then make FC="xlf -qextname" $FORCETARGET LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL" INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib -j4 >& openblas.log else - make $FORCETARGET LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL" INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib -j4 >& openblas.log + make FC=$FC $FORCETARGET LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL" INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib -j4 >& openblas.log fi if [[ "$?" != "0" ]]; then tail -500 openblas.log From e5237ec9d5f5788f55cfd19e7c289b9ce912f41c Mon Sep 17 00:00:00 2001 From: edoapra Date: Sun, 30 Oct 2022 19:40:04 -0700 Subject: [PATCH 014/134] missing arg --- src/stepper/stpr_gh_at.F | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/stepper/stpr_gh_at.F b/src/stepper/stpr_gh_at.F index 58ac147ca9..d67f495161 100644 --- a/src/stepper/stpr_gh_at.F +++ b/src/stepper/stpr_gh_at.F @@ -369,7 +369,8 @@ c endif if(.not. rtdb_get(rtdb,'task:gradient',MT_DBL, & rank_hess,dbl_mb(k_gradm))) - & call errquit('stpr_gen_hess_at: rtdb_get failed',38) + & call errquit('stpr_gen_hess_at: rtdb_get failed',38, + R RTDB_ERR) if(.not. rtdb_get(rtdb,'task:dipole',mt_dbl, & 3,mdipole)) dipole_okay = .false. endif From 402b6027b7742b305cb3fcf5ad6373bc0657bd9d Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 1 Nov 2022 14:48:10 -0700 Subject: [PATCH 015/134] fix hwloc detection on mac --- src/tools/guess-mpidefs | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/tools/guess-mpidefs b/src/tools/guess-mpidefs index d2ea4e3e36..c8b6f559b4 100755 --- a/src/tools/guess-mpidefs +++ b/src/tools/guess-mpidefs @@ -158,6 +158,10 @@ function get_mpi_lib () outlist="${outlist} ${word}" fi done + # homebrew hwloc + if pkg-config --exists hwloc; then + outlist="${outlist} $(pkg-config --libs-only-L hwloc 2> /dev/null) -lhwloc" + fi echo ${outlist} } function get_mpi_fortran () From f501b3f6440043c58d80c21a7d0d91e3c8b461b8 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 1 Nov 2022 14:50:03 -0700 Subject: [PATCH 016/134] fix xyz output https://github.com/nwchemgit/nwchem/issues/680 --- src/esp/esp_plt.F | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/src/esp/esp_plt.F b/src/esp/esp_plt.F index d7ea6d3ae6..ed116507a7 100644 --- a/src/esp/esp_plt.F +++ b/src/esp/esp_plt.F @@ -8,7 +8,9 @@ c #include "esp_common.fh" #include "global.fh" #include "msgids.fh" +#include "geom.fh" #include "util.fh" +#include "errquit.fh" c real*8 x(3,natoms),q(ndim,4) real*8 g(*) @@ -83,6 +85,7 @@ c c call util_file_name('xyz',.false.,.false.,xyzfil) open(unit=lfnxyz,file=xyzfil,form='formatted',status='unknown') +#if 0 write(lfnxyz,2000) natoms 2000 format('* Coordinates in XYZ format',/,i5) do 5 i=1,natoms @@ -90,6 +93,11 @@ c + (10.0d0*cau2nm*x(j,i),j=1,3),q(i,4) 2001 format(a,t3,4f12.6) 5 continue +#else + if(.not.geom_print_xyz(igeom, lfnxyz)) + A call errquit(' failed geom_print_xyz', + E 0, GEOM_ERR) +#endif close(lfnxyz) endif c From c2f1ea0836e6b4ea6e95089a9c9098a099e11564 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= Date: Tue, 8 Nov 2022 15:16:49 -0800 Subject: [PATCH 017/134] Updates --- release.notes.7.2.0 | 13 +++++++++++-- 1 file changed, 11 insertions(+), 2 deletions(-) diff --git a/release.notes.7.2.0 b/release.notes.7.2.0 index deebb437cb..d137a5a528 100644 --- a/release.notes.7.2.0 +++ b/release.notes.7.2.0 @@ -12,8 +12,17 @@ NWChem 7.2.0 will be released with the latest Global Arrays Toolkit (v5.8.2). NEW FUNCTIONALITY -TBD +Modules: + Molecular GW + +Interfaces: + Plumed + Libxc + tblite + +env. variable USE_HWOPT: when USE_HWOPT=n all hardware (non-dynamic) optimizations are not used (e.g. gcc -march=native) + BUG FIXES/ENHANCEMENTS -TBD \ No newline at end of file +TBD From 3f90bad855c0ddb4c0a70e45f8cfe3fe82560baa Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 2 Nov 2022 17:23:05 -0700 Subject: [PATCH 018/134] avoid communication in xlm_make_ao_poles --- src/ddscf/movecs_pr_anal.F | 29 +++++++++++++++++++++++++++-- 1 file changed, 27 insertions(+), 2 deletions(-) diff --git a/src/ddscf/movecs_pr_anal.F b/src/ddscf/movecs_pr_anal.F index a3e6488b3a..4408a14354 100644 --- a/src/ddscf/movecs_pr_anal.F +++ b/src/ddscf/movecs_pr_anal.F @@ -249,7 +249,8 @@ c c create a global array to store x, y, z and x^2, y^2, z^2 for each AO c if (.not. ga_create(mt_dbl, 6*nbf, nbf, 'GXLM', - $ 32,32,g_xlm)) call errquit('mo_r_and_r2: g_xlm',6*nbf*nbf, +c $ 32,32,g_xlm)) call errquit('mo_r_and_r2: g_xlm',6*nbf*nbf, + $ nbf,32,g_xlm)) call errquit('mo_r_and_r2: g_xlm',6*nbf*nbf, & GA_ERR) c c compute dipoles and quadrupole components for each AO @@ -301,6 +302,7 @@ c #include "geom.fh" #include "stdio.fh" #include "util_params.fh" +#include "util.fh" c integer basis ! [input] basis double precision center(3) ! [input] the expansion center @@ -318,6 +320,9 @@ c integer ilo, ihi, jlo, jhi, idim, jdim, ind, i, j, l, ioff integer l_scr, k_scr, l_mp, k_mp integer lmax ! Maximum value of L = 2 + integer clo, chi, rlo, rhi + integer type, dim1, dim2 + logical doloop, oprint c if (.not. bas_geom(basis, geom)) call errquit $ ('multipole: bad basis', 0, BASIS_ERR) @@ -349,11 +354,30 @@ c & call errquit('xlm_pole: cannot allocate scratch', maxscr, & MA_ERR) c + call ga_distribution(g_xlm, + . ga_nodeid(), rlo, rhi, clo, chi) + doloop=.not.(rlo.eq.0.and.rhi.eq.-1.and.clo.eq.0.and.chi.eq.-1) + call ga_inquire(g_xlm, type, dim1, dim2) + oprint=(ga_nodeid() .eq. 0 .and. + $ util_print('debug_xlm_make', print_debug)) + if(oprint) then + write(luout,*) ' dim1 dim2 ',dim1,dim2 + write(luout,*) ' rlo rhi ',rlo,rhi + write(luout,*) ' clo chi ',clo,chi + endif call ga_zero(g_xlm) + nproc=0 + if(doloop) nproc=1 + call ga_igop(65536,nproc,1,'+') + if(oprint) then + write(luout,*) ' using ',nproc, + C ' nodes out of ',ga_nnodes() + call util_flush(6) + endif c + if (doloop) then ijshell = -1 me = ga_nodeid() - nproc = ga_nnodes() do ishell = 1, nshell if (.not. bas_cn2bfr(basis, ishell, ilo, ihi)) call errquit & ('xlm_pole: bas_cn2bfr failed for basis', basis, @@ -429,6 +453,7 @@ c end do end do c + endif call ga_sync c c write(LuOut,*) ' THE AO MPOLES ' From db623cad7d97fd01c3c6ab2d72d95adb9f28c418 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 7 Nov 2022 17:12:22 -0800 Subject: [PATCH 019/134] mirroring --- src/mp2_grad/mp2_make_tuhf.F | 37 ++++++++++++++++++++++++++++++++++++ 1 file changed, 37 insertions(+) diff --git a/src/mp2_grad/mp2_make_tuhf.F b/src/mp2_grad/mp2_make_tuhf.F index 3ed99890a5..eac9057921 100644 --- a/src/mp2_grad/mp2_make_tuhf.F +++ b/src/mp2_grad/mp2_make_tuhf.F @@ -49,6 +49,10 @@ c parameter (eps=1d-14) c logical otdebug + logical do_mirra,do_mirrb,do_mirr + integer g_ta_mirr,g_tb_mirr,g_ta_org,g_tb_org + logical util_mirrmat + external util_mirrmat c integer l_ia_uv, k_ia_uv, l_tmp, k_tmp, l_ia_jb, k_ia_jb double precision ddot @@ -82,6 +86,24 @@ c *ga:1:0 if(.not.ga_create(mt_dbl,nob*nvb,nva,'T_b',(nob*nvb),0,g_t_b)) $ call errquit('could not alloc ga for T_b',1, GA_ERR) + do_mirra=util_mirrmat(1,g_t_a,g_ta_mirr, + D .false., .true.) + do_mirrb=util_mirrmat(1,g_t_b,g_tb_mirr, + D .false., .true.) + if(do_mirra.and.do_mirrb) then + if(ga_nodeid().eq.0) + w write(6,*) 'mp2_make_tuhf mirroring' + do_mirr=.true. + g_ta_org=g_t_a + g_tb_org=g_t_b + g_t_a=g_ta_mirr + g_t_b=g_tb_mirr + else + if(do_mirra) then + if(.not.ga_destroy(g_ta_mirr))call errquit( + $ 'could not destroy mirrt_a handle',1, GA_ERR) + endif + endif tunitptra=1 tunitptrb=1 do i=oseg_lo,oseg_hi @@ -189,6 +211,12 @@ c enddo enddo call ga_sync() + if (do_mirr) then + call ga_mask_sync(.true.,.false.) + call ga_merge_mirrored(g_t_a) + call ga_mask_sync(.true.,.false.) + call ga_merge_mirrored(g_t_b) + endif do a_a=nva_lo_local,nva_hi_local counta = 0 do b=nva_lo,nva_hi @@ -265,6 +293,15 @@ c esing = esing + (-4.0d0*eab + eaa)/4.0d0 etrip = etrip + (-3.0d0*eaa)/4.0d0 c + if(do_mirr) then + if(.not.ga_destroy(g_t_b))call errquit( + $ 'could not destroy t_b handle',1, GA_ERR) + if(.not.ga_destroy(g_t_a))call errquit( + $ 'could not destroy t_a handle',1, GA_ERR) + g_t_a=g_ta_org + g_t_b=g_tb_org + endif + if(.not.ga_destroy(g_t_b))call errquit( $ 'could not destroy t_b handle',1, GA_ERR) if(.not.ga_destroy(g_t_a))call errquit( From 0173f3405453d824cccb1c676e9d85f944943f17 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 8 Nov 2022 14:46:09 -0800 Subject: [PATCH 020/134] disable cpu optimizations when USE_HWOPT=n --- src/libext/libxc/build_libxc.sh | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/libext/libxc/build_libxc.sh b/src/libext/libxc/build_libxc.sh index d07ebf7406..d90a6248db 100755 --- a/src/libext/libxc/build_libxc.sh +++ b/src/libext/libxc/build_libxc.sh @@ -100,8 +100,15 @@ else fcflags=" " fi rm -rf libxc/build +if [[ "${USE_HWOPT}" == "n" ]]; then + enable_xhost_flag=OFF +else + enable_xhost_flag=ON +fi + $CMAKE -E env CFLAGS="$cflags" LDFLAGS="$ldflags" FCFLAGS="$fcflags" FFLAGS="$fcflags" \ $CMAKE -DCMAKE_INSTALL_PREFIX=${NWCHEM_TOP}/src/libext/libxc/install -DCMAKE_C_COMPILER=$CC -DENABLE_FORTRAN=ON -DCMAKE_Fortran_COMPILER=$FC -DDISABLE_KXC=OFF \ +-DENABLE_XHOST="$enable_xhost_flag" \ -DCMAKE_INSTALL_LIBDIR="lib" -DCMAKE_BUILD_TYPE=Release .. make -j4 | tee make.log From ec08f8e9d77d3486eee349672d070b5ccbfc3a5b Mon Sep 17 00:00:00 2001 From: edoapra Date: Sun, 13 Nov 2022 16:53:48 -0800 Subject: [PATCH 021/134] skip rpm install on selfhosted runner [ci skip] --- travis/build_env.sh | 3 +++ 1 file changed, 3 insertions(+) diff --git a/travis/build_env.sh b/travis/build_env.sh index 6d2d6d3372..b0c8b01c77 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -89,10 +89,12 @@ echo DISTR is "$DISTR" fi if [[ "$os" == "Linux" ]]; then if [[ "$DISTR" == "fedora" ]] || [[ "$DISTR" == "centos" ]] ; then + env rpminst=dnf if [[ "$DISTR" == "centos" ]] ; then rpminst=yum fi + if [[ "$HOSTNAME" != "fedoraqemuwe40672" ]]; then sudo $rpminst udate; sudo $rpminst -y install perl perl python3-devel time patch openblas-serial64 openmpi-devel cmake gcc-gfortran unzip which make tar bzip2 openssh-clients rsync # module load mpi if [[ "$MPI_IMPL" == "openmpi" ]]; then @@ -101,6 +103,7 @@ fi echo ready only for openmpi exit 1 fi + fi export PATH=/usr/lib64/"$MPI_IMPL"/bin:$PATH export LD_LIBRARY_PATH=/usr/lib64/"$MPI_IMPL"/lib:$LD_LIBRARY_PATH which mpif90 From 3f10db4e42e16d995f5a5bea9759bb7e00f59d8e Mon Sep 17 00:00:00 2001 From: edoapra Date: Sun, 13 Nov 2022 17:29:32 -0800 Subject: [PATCH 022/134] remove extra $ --- src/config/makefile.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index fbc06dbdfc..50fa87a1d9 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -3317,7 +3317,7 @@ ifeq ($(BUILDING_PYTHON),python) ifndef GOT_PYTHONCONFIG PYMAJOR:=$(word 1, $(subst ., ,$(PYTHONVERSION))) - errorpythonconfig:$ + errorpythonconfig: $(info ) $(info python-config not found in your PATH) $(info Please install the packages) From 0685b53433133bf1d3af5211f43c57c2deb4bfcd Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 9 Nov 2022 16:21:56 -0800 Subject: [PATCH 023/134] set dolap=t only when XC_FLAGS_NEEDS_LAPLACIAN is set --- src/nwdft/libxc/nwchem_libxc_compute.F | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/nwdft/libxc/nwchem_libxc_compute.F b/src/nwdft/libxc/nwchem_libxc_compute.F index 9d5de75882..9702c0a6a2 100644 --- a/src/nwdft/libxc/nwchem_libxc_compute.F +++ b/src/nwdft/libxc/nwchem_libxc_compute.F @@ -219,10 +219,13 @@ call dfill(nq,0d0,dbl_mb(kexc),1) endif + case (XC_FLAGS_NEEDS_LAPLACIAN) + dolap = .true. + if(dolap.and.(.not.kslap)) call + E errquit(' dolap=t & kslap=f',0,0) case (XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA) gga = .true. mgga = .true. - dolap = .true. if (iand(libxc_flags(ifunc),xc_flags_have_exc).eq. From 27e43713996ea38cce2d3402536fed4678e72058 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 9 Nov 2022 17:28:50 -0800 Subject: [PATCH 024/134] fix for laplacian-dependent xc functionals --- src/nwdft/libxc/nwchem_libxc_compute.F | 7 ++----- 1 file changed, 2 insertions(+), 5 deletions(-) diff --git a/src/nwdft/libxc/nwchem_libxc_compute.F b/src/nwdft/libxc/nwchem_libxc_compute.F index 9702c0a6a2..0cce76dfb1 100644 --- a/src/nwdft/libxc/nwchem_libxc_compute.F +++ b/src/nwdft/libxc/nwchem_libxc_compute.F @@ -219,14 +219,11 @@ call dfill(nq,0d0,dbl_mb(kexc),1) endif - case (XC_FLAGS_NEEDS_LAPLACIAN) - dolap = .true. - if(dolap.and.(.not.kslap)) call - E errquit(' dolap=t & kslap=f',0,0) case (XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA) gga = .true. mgga = .true. - + dolap = iand(libxc_flags(ifunc),xc_flags_needs_laplacian).eq. + $ xc_flags_needs_laplacian if (iand(libxc_flags(ifunc),xc_flags_have_exc).eq. $ xc_flags_have_exc) then From 8029d67e2fa4259ef1fd05e1f59a9f87adc7ea01 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 9 Nov 2022 17:29:32 -0800 Subject: [PATCH 025/134] libxc 6.0.0 --- src/libext/libxc/build_libxc.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/libext/libxc/build_libxc.sh b/src/libext/libxc/build_libxc.sh index d90a6248db..01eafc33cf 100755 --- a/src/libext/libxc/build_libxc.sh +++ b/src/libext/libxc/build_libxc.sh @@ -8,13 +8,13 @@ check_tgz() { echo $myexit } -VERSION=5.2.2 +VERSION=6.0.0 TGZ=libxc-${VERSION}.tar.gz if [ `check_tgz $TGZ` == 1 ]; then echo "using existing $TGZ" else echo "downloading $TGZ" - curl -L https://gitlab.com/libxc/libxc/-/archive/${VERSION}/libxc-${VERSION}.tar.gz -o $TGZ + curl -sS -L https://gitlab.com/libxc/libxc/-/archive/${VERSION}/libxc-${VERSION}.tar.gz -o $TGZ if [ `check_tgz $TGZ` != 1 ]; then rm -f libxc-${VERSION}.tar.gz curl -L https://github.com/ElectronicStructureLibrary/libxc/archive/refs/tags/${VERSION}.tar.gz -o $TGZ From c6b69cf4fe8047f357187c6c058081c99c70e7c3 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 10 Nov 2022 10:39:56 -0800 Subject: [PATCH 026/134] added LIBXC_VERSION to choose libxc version --- src/libext/libxc/GNUmakefile | 2 +- src/libext/libxc/build_libxc.sh | 9 ++++++--- 2 files changed, 7 insertions(+), 4 deletions(-) diff --git a/src/libext/libxc/GNUmakefile b/src/libext/libxc/GNUmakefile index 59045b817c..5e3b7ba83b 100644 --- a/src/libext/libxc/GNUmakefile +++ b/src/libext/libxc/GNUmakefile @@ -6,7 +6,7 @@ include ../../config/makefile.h install/lib/libxc.a: - ./build_libxc.sh + ./build_libxc.sh LIBXC_VERSION LIB_TARGETS += libxc diff --git a/src/libext/libxc/build_libxc.sh b/src/libext/libxc/build_libxc.sh index 01eafc33cf..af6ddf7afa 100755 --- a/src/libext/libxc/build_libxc.sh +++ b/src/libext/libxc/build_libxc.sh @@ -7,8 +7,11 @@ check_tgz() { [ -f $1 ] && gunzip -t $1 > /dev/null && myexit=1 echo $myexit } - -VERSION=6.0.0 +if [ $# -eq 0 ]; then + VERSION=6.0.0 +else + VERSION=$1 +fi TGZ=libxc-${VERSION}.tar.gz if [ `check_tgz $TGZ` == 1 ]; then echo "using existing $TGZ" @@ -78,7 +81,7 @@ fi cd libxc # patch pk09 to avoid compiler memory problems -patch -p0 -N < ../pk09.patch +#patch -p0 -N < ../pk09.patch mkdir -p build cd build if [[ -z "${NWCHEM_TOP}" ]]; then From ed60ebd09d8ad8af85cb8a117800c3ab8c036c58 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 10 Nov 2022 11:03:13 -0800 Subject: [PATCH 027/134] fix variable name --- src/libext/libxc/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/libext/libxc/GNUmakefile b/src/libext/libxc/GNUmakefile index 5e3b7ba83b..79e77784bf 100644 --- a/src/libext/libxc/GNUmakefile +++ b/src/libext/libxc/GNUmakefile @@ -6,7 +6,7 @@ include ../../config/makefile.h install/lib/libxc.a: - ./build_libxc.sh LIBXC_VERSION + ./build_libxc.sh $(LIBXC_VERSION) LIB_TARGETS += libxc From b76d87a753be5a4127d7f654088afb3fe17422df Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 10 Nov 2022 11:16:18 -0800 Subject: [PATCH 028/134] check libxc version supplied with LIBXC_VERSION --- src/libext/libxc/build_libxc.sh | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/src/libext/libxc/build_libxc.sh b/src/libext/libxc/build_libxc.sh index af6ddf7afa..efc8e5b13f 100755 --- a/src/libext/libxc/build_libxc.sh +++ b/src/libext/libxc/build_libxc.sh @@ -12,6 +12,14 @@ if [ $# -eq 0 ]; then else VERSION=$1 fi +VERSION_MAJOR=$(echo $VERSION | cut -d . -f 1) +if [[ "$VERSION_MAJOR" -lt 4 ]]; then + echo + echo "LIBXC unsupported version " "$VERSION" + echo "please use 4.0.0 and later versions" + echo + exit 1 +fi TGZ=libxc-${VERSION}.tar.gz if [ `check_tgz $TGZ` == 1 ]; then echo "using existing $TGZ" From 51bdffa7854365df6bbf18b630b527fd8f33df7d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= Date: Tue, 15 Nov 2022 17:11:09 -0800 Subject: [PATCH 029/134] updates [ci skip] --- release.notes.7.2.0 | 31 ++++++++++++++++++++++++------- 1 file changed, 24 insertions(+), 7 deletions(-) diff --git a/release.notes.7.2.0 b/release.notes.7.2.0 index d137a5a528..af8130a852 100644 --- a/release.notes.7.2.0 +++ b/release.notes.7.2.0 @@ -12,16 +12,33 @@ NWChem 7.2.0 will be released with the latest Global Arrays Toolkit (v5.8.2). NEW FUNCTIONALITY -Modules: - Molecular GW +Modules: + Molecular GW + +Interfaces: + * Plumed + * Libxc + * tblite -Interfaces: - Plumed - Libxc - tblite - env. variable USE_HWOPT: when USE_HWOPT=n all hardware (non-dynamic) optimizations are not used (e.g. gcc -march=native) +COSMO updates + +ADFT XC method + +New DFT XC functionals + * r2SCAN0 + * r2scan-D3 and rscan-D3 + * n12-sx + * mn15 and mn15-l + * mn12-sx and mm12-l + * revm11 + * wb97, wb97-d3 and wb97x + * r2SCAN, r2SCAN-L + + + + BUG FIXES/ENHANCEMENTS From b1a9ce09d138ad500f8adaa9e317efbf03061429 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 17 Nov 2022 15:55:15 -0800 Subject: [PATCH 030/134] Peigs documentation. CVS revision 1.1 date: 1995-04-13 17:16:46 -0700 --- src/peigs/doc/peigs.texi | 3942 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 3942 insertions(+) create mode 100644 src/peigs/doc/peigs.texi diff --git a/src/peigs/doc/peigs.texi b/src/peigs/doc/peigs.texi new file mode 100644 index 0000000000..436939f74e --- /dev/null +++ b/src/peigs/doc/peigs.texi @@ -0,0 +1,3942 @@ +\input texinfo @c -*- Texinfo -*- +@finalout +@setfilename peig.info +@c +@c This file documents the parallel code ``PeIGS'' +@c +@c Copyright (c) 1993, 1994, 1995 Battelle Memorial Institute +@c +@c + +@ifinfo +@format +START-INFO-DIR-ENTRY +* PeIGS. +END-INFO-DIR-ENTRY +@end format +@end ifinfo + +@syncodeindex ky cp +@syncodeindex fn cp + +@setchapternewpage odd +@settitle PeIGS +@titlepage +@title Parallel Eigensystem Solver +@subtitle PeIGS Version 2.1, rev. 0.0 +@sp 1 +@subtitle July 28, 1995 +@author David Elwood, George Fann and Richard Littlefield +@author Pacific Northwest Laboratory +@end titlepage +@tex +% {\parskip=0pt \hfill CMG \par +% \hfill edited by George Fann\par} +@end{tex} + +@page +@vskip 0pt plus 1filll +@noindent +Copyright @copyright{} 1993, 1994, 1995 Battelle Memorial Institute. + +@noindent +DISCLAIMER + +@noindent +This material was prepared as an account of work sponsored by an +agency of the United States Government. Neither the United States +Government nor the United States Department of Energy, nor Battelle, +nor any of their employees, MAKES ANY WARRANTY, EXPRESS OR IMPLIED, OR +ASSUMES ANY LEGAL LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, +COMPLETENESS, OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, +SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE WOULD NOT +INFRINGE PRIVATELY OWNED RIGHTS. + + +@noindent +ACKNOWLEDGMENT + +@noindent +This software and its documentation were produced with Government +support under Contract Number DE-AC06-76RLO-1830 awarded by the United +States Department of Energy. The Government retains a paid-up +non-exclusive, irrevocable worldwide license to reproduce, prepare +derivative works, perform publicly and display publicly by or for the +Government, including the right to distribute to other Government +contractors. + +@ifinfo + +@node Top +@top PeIGS + +This file describes version 2.0 of PeIGS. + +@menu +* Overview:: What is PeIGS? +* Installing PeIGS:: Installing PeIGS +* Content of PeIGS:: Using PeIGS. +* Syntax:: PeIGS Calls +* Utilities:: PeIGS Utilities +* Error Handling Error Handling +* Index:: Index +@end menu +@end ifinfo + +@node Overview +@chapter PeIGS: an overview +@cindex overview + +PeIGS is a collection of commonly used linear algebra subroutines +for computing the eigensystem of +the real standard symmetric eigensystem problem +@tex +$ +{\bf Ax = \lambda x} +$ +@end tex +and the general +symmetric eigensystem problem +@tex +$ +{\bf Ax = \lambda B x} +$ +@end{tex} +where @b{A} and @b{B} are dense and real matrices with @b{B} positive definite +and +@tex +$ +\lambda +$ +@end{tex} +is an eigenvalue corresponding to eigenvector @b{x}. The intended +computer architecture is a parallel message passing computer or +a @b{homogeneous} network of workstations. The current code is written in C and Fortran +77 with message passing. Subroutine calls are supported in Fortran 77 +and in C. The PeIGS program is in the public domain. + +@section Problems that PeIGS can Solve + +PeIGS can solve problems in linear algebra that are associated with the +general symmetric and the standard symmetric eigensystem problems. +PeIGS can also handle associated computations such as the Choleski +factorization of positive definite matrices in packed storage format and +linear matrix equations involving lower and upper triangular matrices in +distributed packed row/column storage. + +Dense and real matrices are assumed throughout in the computation. Only +double precision is currently supported. + +@section Computers for which PeIGS is Suitable + +PeIGS is designed for parallel and distributed memory computers with a +high startup time for communication. The Intel Paragon and the IBM +SP-1 are examples of such parallel computers. Workstations linked +together using network message passing software, such as Robert +Harrison's @cite{TCGMSG} @footnote{Harrison, R.J., "Portable tools and +applications for parallel computers," Int. J. Quantum Chem., 40(1991), +pp.847-863. TCGMSG can be obtained via anonymous ftp from +@b{ftp.tcg.anl.gov} in the directory @b{/pub/tcgmsg}}, are also examples +of such "parallel computers." PeIGS can be also be used on shared memory +computers and on vector computers using the software TCGMSG. PeIGS also runs +using MPI. + +The programming model used by PeIGS is single program multiple data +(SPMD). + +@section BLAS and Floating Point Computations + +PeIGS has been written so that most of the floating point +computations are performed by calls to the Basic Linear Algebra +Subprograms(BLAS) library @footnote{Dongarra J. et. al. A proposal +for an Extended Set of Fortran Basic Linear Algebra Subprograms, NAG +report TR3/86, NAG Limited, Oxford, 1986. The BLAS library is +available from netlib at @b{netlib2.ornl.gov}}. Extremely efficient +machine specific BLAS are available for many of today's computers. Such +a machine specific BLAS library is necessary for achieving high +performance for floating point computations on many of today's RISC +processors. + + +@section Algorithms + +The numerical algorithms implemented are standard with the exception of a +subspace inverse iteration and reorthogonalization scheme for finding +basis vectors for degenerate eigen-subspaces@footnote{Fann, G. and +Littlefield, R., "Parallel Inverse Iteration with Reorthogonalization", +Proceeding of the 6th SIAM Conference on Parallel Processing for +Scientific Computing, SIAM, 1993} @footnote{Fann, G., R. Littlefield, and +D. Elwood, "Performance of a Fully Parallel Dense Real Symmetric Eigensolver +in Quantum Chemistry Applications", in High Performance Computing Symposium +1995, Proceedings of the 1995 Simulation Multiconference, The Computer + Simulation Society}. +In particular, inverse iteration to convergence is performed on all of the +eigenpairs in a cluster in a perfectly parallel fashion. +Orthogonalization is then performed in +parallel using all the processors storing the unconverged eigenvectors +of the cluster. Exactly two iterations of "inverse iteration followed by +orthogonalization" are always done. The key here is that two iterations of +modified Gram-Schmidt are used in the first orthogonalization. +This algorithm usually yields highly orthogonal +eigenvectors, but this is not guaranteed to always be the case since a +convergence test is not currently done. + +One feature of PeIGS is that only +processors holding some matrix elements participate in the computation. +Other processors are free to work on other problems. The PeIGS data +layout is a column/row wrapping according to a list of processors +marking the processors that own the columns/rows. Most of the algorithms +are based on panel-blocked computation strategies with the exception +of the choleski factorization and the lower triangular inverse computations. + +All the algorithms coded are described in + +@itemize + +@item +Anderson, E. et. al. "LAPACK User's Guide,", SIAM, 1992. + +@item +Dahlquist, G. et. al.,"Numerical Methods," Prentice Hall, 1974. + +@item +Golub, G. and Charles Van Loan, "Matrix Computations,", Johns Hopkins, 1993. + +@item +Isaacson, E. and H.B. Keller, "Analysis of Numerical Methods," Wiley, 1966. + +@item +Parlett, B., "Symmetric Eigenvalue Problem," Prentice Hall, 1980. + +@item +Wilkinson, J.H., "Algebraic Eigenvalue Problem," Oxford, 1988. + +@end itemize + +@section Portability + +This package is self-contained with the exception of the processor +specific libraries for the BLAS. We provide Fortran versions of +the BLAS and LAPACK routines that are used by PeIGS. It is currently +intended for cross development and cross compilation using Unix +as the host environment and GNU utilites. + +The communication calls are made through a set of code wrappers over +the basic message passing provided by some of the distributed +memory parallel computers and TCGMSG. For the distributed +memory computers we do support native message passing provided +by the Intel iPSC_860, and Touchstone DELTA. We also support +an interface to TCGMSG and to MPI. + +The installation procedure creates a BLAS library and a LAPACK +library. The user can replace these libraries with a more efficient +optimized library or perhaps newer versions of the BLAS and LAPACK +libraries. The user should be aware that there may be changes in the +calling syntax of the latest LAPACK that may be incompatible with the +LAPACK included here. The LAPACK codes that are included here are dated +( Sept. 30, 1994 ). The subdirectory @b{/src/f77} +contains a number of "fixed" codes originating from LAPACK. These +"fixed" codes have the same LAPACK name with a number after their file +name (as is the case with their subroutine name) to distinguish them +from the original LAPACK codes. @b{The INSTALL file in the top level of +the PeIGS directory supersede the following installation procedure}. + +@section Support + +We currently support the PeIGS library routines that are documented in +the next chapter. All of the communication subroutines are supported +in the context of providing communication calls used by the linear +algebra subroutines. We support the package in the sense that reports +of bugs, errors or poor performance will get our immediate attention. +We will try to solve your problems and will provide bug fixes. + +@section Thanks + +Our thanks go out to all who helped to improve this work. In particular, +we thank Robert Harrison and Eduardo Apra for assisting us in +understanding the chemistry problems and their associated spectra. We +thank Jaroslaw Nieplocha for his patience in recording and observing +various mistakes and obscurities in the manual. We thank Elizabeth +Jessup and Ken Bube for advice and strategies. All mistakes are our own. + +We thank the Free Software Foundation for developing software tools that +made our work easier. + +We thank the Concurrent Supercomputing Consortium for providing access +to the Intel Touchstone DELTA and Intel Paragon. This work is +deliverable 263100AA24 of the WBS 2.6.3.1 EMSL construction subtask at +the Battelle Pacific Northwest Laboratory. + +@chapter Installation + +This is a short synopsis of how to install PeIGS on a target system. +@b{The user should consult the INSTALL file in the top level PeIGS +directory for up to date information regarding the installation +procedure.} We currently only support installation on Unix systems with +the resources listed below for installing PeIGS. The library codes and +the test programs are created using @b{Makefile}s. All machine specific +data is contained in the @b{DEFS} file in the main PeIGS directory. +Each subdirectory has a @b{Makefile} which "includes" the @b{DEFS} file. +Because the @b{Makefile}s use @b{ifeq} conditionals, +the GNU make version 3.68 or higher from the Free Software Foundation is +required as the @b{make} utility. If this is not available to the +installer then the installer needs to edit @b{DEFS} and the various +@b{Makefiles} +and comment out the @b{ifeq} and @b{endif} statements and leave the appropriate +lines for the intended system. @footnote{GNU make is available via +anonymous ftp from @b{prep.ai.mit.edu:18.71.0.38} in the directory +@b{/pub/gnu} as @b{make###.tar.gz}.} +The @b{DEFS} file currently has +a list of workstations and parallel computers and their corresponding +compilation switches. Most of the currently available distributed +memory parallel computers are on this list: Cray T3D, IBM SP-1/2, Intel +DELTA, Intel Paragon, SGI PowerChallange, Kendall Square Research KSR-2. +@b{Homogeneous} networks of workstations are also support via TCGMSG or MPI. + + +Thus, the following software resources are needed to make the library: + +@itemize + +@item 1. ANSI-C compatible C compiler + +@item 2. Fortran 77 compiler + +@item 3. GNU make utility, version 3.68 and higher. + +@end{itemize} + +We assume that all Fortran callable subroutines have a trailing +underscore at the end of their name in the name-space. Thus, we assume +that C subroutines call Fortran subroutines using subroutine names with +a trailing underscore added to the end of their name, e.g. @b{f77name_}. +We also assume that a Fortran subroutine calls a C subroutine using a +subroutine name with a trailing underscore added to the end of their +name, e.g. @b{call cname_}. Users of IBM AIX RS6000 version 3 systems +must add the @b{-qextname} or @b{-qEXTNAME} options to the @b{xlf} +compiler or to the @b{f77} compiler. Users of HP9000 HP-UX version 9.0 +or higher must add @b{+ppu} as an option to the HP @b{f77} compiler. Users +of other dialects of Unix should consult their language manuals or +system gurus for the appropriate options. A separate makefile has been +added for the users of the IBM RS6000 without an installed GNU. The +user is advised to read the INSTALL file and the DEFS files in the PeIGS +directory. + +In many of the calls to C subroutines from Fortran we assume that the C +@b{double} is the same size as the Fortran @b{double +precision}. This is not a serious obstacle since many Fortran +compilers and C compilers have @b{8} byte switches for @b{real*8} +computataions. Also, we assume that the address to double precision +numbers is less than or equal to the size of a double precision number. +In many of the Fortran to C interface codes we recast some of the double +precision scratch spaces as pointers to double precision numbers. +The user should also check whether the intended "C" and +Fortran compilers are compatible in integer and integer pointers sizes. +For example, on machines with 8 bytes for both @b{int} and @b{long int} +it is important that the Fortran integer also be 8 bytes. This is a +common problem when installing PeIGS. + +In h/blas_lapack.h we have tried to deal with some of the computers, for +example, Cray T3D and the KSR2 where the single precision computation is +performed in 64 bits of precision. + +PeIGS uses machine specific arithmetic constants +( obtained from LAPACK's @b{dlamach} and @b{slamch} ) +in a number of places. These constants are defined in h/blas_lapack.h. + +You will probably obtain this library as a compressed tar file named +@b{peigsXY.tar.Z}, where X.Y is the version number. + +To build PeIGS on a Unix system using @b{csh}: + +@itemize @minus + +@item type @b{make -v} to make sure that you are using the GNU make utility. + +@item uncompress the file @b{peigsXY.tar.Z} by typing @b{uncompress peigsXY.tar.Z} which will create a tar file called @b{peigsXY.tar}. + +@item untar the file peigsXY.tar by typing @b{tar xvf peigsXY.tar}. This will create a directory called +@b{peigsX.Y} with a number of subdirectories and a file called @b{DEFS}. + +@item scan through the file @b{DEFS} using your favorite editor to see if your +target parallel computer is supported. Make the appropriate changes, if +necessary, for the compilers, directory paths, compiler options and +library options. If you want to use MPI, rather than the default of TCGMSG +or Intel NX, then follow the directions in @b{DEFS} about MPI use. + +@item save the corrected file @b{DEFS}. + +@item set the environment variable @b{TARGET}. For example, for the iPSC_860, the +installer would type @b{ setenv TARGET iPSC_860}. + +@item Check the file @b{PEIGSDIR/h/blas_lapack.h} to see if the machine +parameters are defined for the target computer. If not, then the user must +define his own parameters. To do this go to the @b{example} directory and +type "make teslamach" to generate the executable code teslamch. +Run teslamch on one node of the intended +parallel machine. The code reports the machine arithmetic parameters +that need to be inserted into @b{PEIGSDIR/h/blas_lapack.h}. On +machines that use 8 bytes for single precision calculations, +e.g. Cray T3D, the user must also insert @b{CODEOBJ= SINGLE} in the +@b{DEFS} file so that @b{make} can build the single precision fortran +codes in @b{PEIGSDIR/src/f77}. On other machines the user must set +@b{CODEOBJ= DBLE}. + +@item type the command @b{make}. The libraries @b{libblas.a}, @b{liblapack.a} +and @b{libpeigs.a} will now be built. + +@end{itemize} + +Compiler optimization can cause errors and unexpected results in certain +situations. We handle this in the @b{Makefile}s by having the files that +we know do not optimize well compile without optimization. The user is +advised that much of our C utility codes fail to function with the GNU +@b{gcc} compiler with the @b{-O2} optimization. Some of the utility +codes also failed to function correctly with the Portland Group's +@b{icc} compiler with the @b{-O3} optimization option. We are currently +trying to remedy this situation. @b{The user is advised that the latest +installation instruction is located in the INSTALL file at the top of +the peigs directory.} + +@chapter Content: Code Functionalities and Data Structure + +This section lists the subroutines in PeIGS and their functionalities. +PeIGS is designed using the bottom up approach. Each subroutine is +built up on more basic routines. At the top level are drivers to solve +the symmetric eigensystem problems. The second level contains +factorization and linear algebra subroutines that are required by the +eigensystem solvers. The last level contains internal PeIGS routines +and utilites for managing communications, list processing, and error +checking. In terms of data structure, the C routines are the most +flexible since all the procedure arguments are pointers or one +dimensional arrays of pointers. Thus, in many applications, minimal data +movements are required to use these subroutines since no copying or data +movements are needed. One only needs to set the address to the correct +data positions. + +This chapter is organized in terms of subroutine and data +structure. Section 3.1 summarizes the routines that are supported in +this version of PeIGS. Section 3.2. describes how the input data are +expected in Fortran and in C. We assume that the reader is familiar +with column distribution of data@footnote{Golub, Gene H. and Charles F. +Van Loan, "Matrix Computations," 2nd ed, Johns Hopkins University Press, +1989.}. + +@section Summary + +Let us summarize the subroutines and their functions. The following is a +short list of the supported routines in PeIGS. These subroutines are +protected from possible communication deadlock by enforcing the following +rules. In the generalized eigenproblem the set of processors storing the +matrix @b{A}, the matrix @b{B} and the eigenvectors @b{Z} +must be the same set of processors. In the standard eigenproblem the set +of processors storing the matrix @b{A} and the eigenvectors @b{Z} +must be the same set of processors. This is not the same +as the data distribution being the same. It means that the @b{set} of +processors holding one matrix must be the same as the set of processors +holding any other matrix. + +If you are solving +the real symmetric eigensystem problem +@tex +$ {\bf Ax = \lambda x} $ +@end tex +the processors holding the columns of +matrix @b{A}, and the processors holding the eigenvectors @b{X} are +required to be the same set or the processors holding eigenvectors of +@b{X} must be a subset of those holding columns of @b{A}. This mild +restriction is currently necessary to avoid possible race conditions. +Using such input restriction and no buffering assumptions PeIGS can be +used on strong message typing message passing software (e.g. TCGMSG) -- +with no message queues or buffers. The user can, of course, use other +routines in PeIGS but at their own risk. Some of the unsupported and +internal PeIGS routines, with certain data distributions and +insufficient message buffer space, may encounter communication deadlock. +In this release, we assume that all the matrices @b{A} and @b{B} for the +general eigensystem problems and the standard symmetric eigensystem +problems with matrix of eigenvectors @b{Z} share the same set of +processors for their data distributions. @footnote{For those wanting a +subset of the eigenvalues and the eigenvectors, the user is asked to use +@b{FMEMREQ} and @b{memreq_} to allocate storage space. This is not good +if the user only wants a small fraction of the eigenpairs. We are +current working on removing this bug.} + +Level 1 drivers: + +@itemize @minus +@item +PDSPGV : General real symmetric eigensystem solver +@item +PDSPGVX: General real symmetric eigensystem solver + w/selected eigenvectors and eigenvalues + +@item +PDSPEV: Standard real symmetric eigensystem solver +@item +PDSPEVX: Standard real symmetric eigensystem solver + w/selected eigenvectors and eigenvalues + +@item +PDSPTRI: Symmetric tri-diagonal eigensystem solver + +@end itemize + +Level 2 drivers: + +@itemize @minus +@item +CHOLESKI: submatrix Choleski factorization@footnote{Geist, G.A. and M.T. Heath, "Matrix Factorization on +a Hypercube Multiprocessor", in Hypercube Multiprocessors 1986, SIAM, Philadelphia, 1986, pp. 161-180}. + +@item +INVERSEL: the inverse of a lower triangular matrix in column distributed format. + +@item +MXM*: a variety of matrix multiplication routines for matrices with different + shapes and column/row distributions. + +@item +TRED2: column distributed Householder reduction of a symmetric + matrix to tri-diagonal form ( only the C version). + +@item +PSTEBZ: a parallel version of LAPACK's DSTEBZ routine for computing + the eigenvalues of real tridiagonal matrices using bisection. + +@item +PSTEIN: a parallel subspace iteration method for finding eigenvectors + of symmetric tridiagonal matrices. Computations + involving clusters are statically scheduled. + +@item +TRESID: a parallel routine for computing the residual of the tridiagonal + eigenproblem. + +@item +RESID: a parallel routine for computing the residual of the standard + eigenproblem. + +@item +RESIDUAL: a parallel routine for computing the residual of the generalized + eigenproblem. + +@item +ORTHO: a parallel routine for testing the orthogonality of eigenvectors + +@item +BORTHO: a parallel routine for testing the B-orthogonality of eigenvectors + for the generalized eigenproblem + +@end itemize + +@section Data Layout + +From the user's point of view PeIGS' data structure is essentially +column(row) wrapping according to a list. By this we mean that +a matrix is partitioned into columns (rows) with an integer array +@b{map} describing which processor holds column ( row ) @b{i}. For +example, @b{map(i) = p} means that processor @b{p} stores column ( row ) +@b{i}. When using MPI this definition is changed slightly. See the +subsection on using MPI for more details on this case. + +The data layout is used in a compatible way in the PeIGS subroutines. +The data structure for each routine can also be used as input to another +PeIGS subroutine without remapping. Of course, for optimal performance +the user is advised to minimize communication. + +The follow subsections describes how to input data from a given +processor's point of view. We hope that the examples are informative. + +@subsection Fortran Data Structure +@cindex fortran input + +Let us show how the following 4 by 4 matrix can be @b{row mapped} on 2 processors +(processor 0 and processor 1) in Fortran using our structure. Let @b{mapA} be +the integer array describing processor numbers for the distribution of the matrix. + +@example + 1 2 3 4 + 5 6 7 8 + 9 10 11 12 + 13 14 15 16 +@end example + + +If we put row 1 and row 4 on processor 0 and row 2 and row 3 +on processor 1, the contents of the array @b{mapA} on both processors is + +@tex +{\bf mapA } : 0 \ 1 \ 1 \ 0 +@end tex + +The content of the one dimensional storage array for @b{matrixA} on processor 0 is + +@tex +{\bf proc 0: matrixA}: 1 \ 2 \ 3 \ 4 \ 13 \ 14 \ 15 \ 16 +@end tex + +The content of the one dimensional storage array for @b{matrixA} on processor 1 is + +@tex +{\bf proc 1: matrixA}: 5 \ 6 \ 7 \ 8 \ 9 \ 10 \ 11 \ 12 +@end tex + +This is the array storage that is expected as input by the Fortran drivers. + +@cindex symmetric input + +For symmetric matrices , we use the packed storage format. Here is an +example of a symmetric matrix @b{A} column decomposed and stored using +its lower triangular part. + +@example + 1 + 5 6 + 9 10 11 + 13 14 15 16 +@end example + +If we put columns 1 and 4 on processor 0 and columns 2 and 3 +on processor 1, the contents of the array @b{mapA} on both processors are + +@tex +{\bf mapA } : 0 \ 1 \ 1 \ 0 +@end tex + +The content of the one dimensional storage array for @b{matrixA} on processor 0 is + +@tex +{\bf proc 0: matrixA}: 1 \ 5 \ 9 \ 13 \ 16 +@end tex + +The content of the one dimensional storage array for @b{matrixA} on processor 1 is + +@tex +{\bf proc 1: matrixA}: 6 \ 10 \ 14 \ 11 \ 15 +@end tex + +This is the array storage format and the mapping format that is expected +as input for the symmetric matrices @b{A} and @b{B} in the the +symmetric eigensystem solvers @b{PDSPEV}, @b{PDSPGV}, @b{PDSPEVX} and @b{PDSPGVX}. + +@subsection C Data Structure +@cindex C input + +The reader can disregard this section if Fortran is the language +of choice. Since the C user can call Fortran or C subroutines +the information in the last section may be useful to the C programmer. + +All of the input parameters for C subroutines in PeIGS are pointers. For +the matrix @b{A} above, the input for the C subroutine requires that +the matrix be presented as a one dimenesional array of pointers @b{ptr}. +Each pointer @b{ptr[i]} points to the storage address of the first element +of the i-th column owned by the processor. An example is given below. + +Again consider the following matrix. +@example + 1 2 3 4 + 5 6 7 8 + 9 10 11 12 + 13 14 15 16 +@end example + +If we distribute columns 1 and 4 on processor 0 and columns 2 and 3 +on processor 1, the contents of the array @b{mapA} on both processors are + +@tex +$$ +{\bf mapA } : 0 \ 1 \ 1 \ 0 +$$ +@end tex + +Let us use the notation @b{mem-address(i)} to denote the memory location of +the first element in column i. @b{We assume that the data for column i are stored +in consecutive memory locations.} + +The content of the one dimensional array of pointers @b{ptr} on processor 0 is +@tex +$$ +{\bf proc 0: ptr: mem-addr(1) \ \ mem-addr(4) } +$$ +@end tex +and, +the content of the one dimensional array of pointers @b{ptr} on processor 1 is +is +@tex +$$ +{\bf proc 1: ptr: mem-addr(2) \ \ mem-addr(3) } +$$ +@end tex + +Notice that @b{ptr[0]} stores the starting address of column 1 and @b{ptr[1]} stores the +starting address of column 4. This is because column 4 is the second column of @b{A} that +processor 0 owns. + + +If we regard @b{ptr[0]} and @b{ptr[1]} as a C array then the contents of +these arrays on processor 0 will be + +@tex +$$ +{\bf proc 0: ptr[0]}: 1 \ 5 \ 9 \ 13 +$$ +@end tex +@tex +$$ +{\bf proc 0: ptr[1]}: 4 \ 8 \ 12 \ 16 +$$ +@end tex + +For symmetric matrices , we use the packed storage format. +Here is an example of the input data for a column distributed symmetric matrix stored +using only its lower triangular part. + +@example + 1 + 5 6 + 9 10 11 + 13 14 15 16 +@end example + +If we put columns 1 and 4 on processor 0 and columns 2 and 3 +on processor 1, the contents of the array @b{mapA} on both processors are + +@tex +$$ +{\bf mapA } : 0 \ 1 \ 1 \ 0 +$$ +@end tex + +The content of the one dimensional pointer array @b{ptr} array for @b{matrixA} on processor 0 is + +@tex +$$ +{\bf proc 0: ptr: mem-addr(1) \ \ mem-addr(16) } +$$ +@end tex + +The content of the one-dimensional pointer array @b{ptr} on processor 1 is + +@tex +$$ +{\bf proc 1: ptr: mem-addr(6) \ \ mem-addr(11) } +$$ +@end tex + +This is the content of the one-dimensional array of pointers that is +expected as input by the C subroutines. In particular, the matrix @b{A} +and @b{B} in the general symmetric and regular symmetric eigensolvers ( +@b{PDSPEV} and @b{PDSPGV} ) are expected in this format as input. +@footnote{@b{Note:} In the header files of our code we use the term +"double pointer." This term is confusing and the user should substitute +this with a " 1-D array of pointers to double precision numbers."} + +@subsection MPI Use +@cindex MPI Use + +The reader can disregard this section if they are using TCGMSG or Intel NX +for communication. + +The PeIGS implementation of MPI does NOT support @b{heterogeneous} networks +of computers, but DOES support @b{homogeneous} networks of computers. In +particular, MPI never knows the real data type of the message, a generic +MPI_BYTE type is used by PeIGS, hence MPI cannot correctly deal with different +binary representations of data on different computers. + +PeIGS does not use MPI communicators explicitly. Instead, to use MPI one +simply changes the definition of the @b{map} arrays slightly. In particular, +when using MPI @b{map(i) = p} means that column (row) @b{i} is stored +on the processor which has @b{rank p} in the @b{MPI_Comm_World} +communicator. Everything else is identical to the non-MPI case. +The processors owning a matrix may be part of a communicator other +than @b{MPI_Comm_World}, but the ranks stored in the @b{map} arrays MUST +be the ranks of the processors in the @b{MPI_Comm_World} communicator. +The PeIGS routines then do all communication using the +@b{MPI_Comm_World} communicator, but restricting communication to only those +processors listed in one of the @b{map} arrays passed to the PeIGS routines. + + + +@chapter Calling Syntax + +@section Level I Subroutines + +The PeIGS package has three main routines: @b{PDSPGVX}, @b{PDSPEVX}, and + @b{PDSPTRI}, for the generalized, standard, and tridiagonal, +respectively, eigenproblems. These +are the most general solvers for the symmetric eigensystem problem -- +they solve for selected eigenvalues and eigenvectors. +If the user wants all the eigenvectors and all the eigenvectors +we supply the interface codes @b{PDSPGV} and @b{PDSPEV} over @b{PDSPGVX} and +@b{PDSPEVX}, respectively. All of these routines can be called from either +fortran or C and do extensive checking of input data. See section 6 for more +about error handling. + +The reduction algorithm, from the general symmetric eigensystem problem +to the standard eigensystem used in this section, is to invert +the Choleski factor @b{L} of @b{B} and perform panel blocked matrix conjugation +to arrive at +@tex +$ +{\bf L^{-1} A L^{-t}}. +$ +@end{tex} + +Since the scratch arrays are dependent on the distribution of matrix +entries across the processors PeIGS provides a subroutine, FMEMREQ in +Fortran and memreq_ in C, which returns the dimensions of the integer, +double precision, and pointer arrays that are necessary for the +computation. The solver @b{PDSPEV}, @b{PDSPEVX}, @b{PDSPTRI}, @b{PDSPGV}, and +@b{PDSPGVX} are currently supported.@footnote{We are currently working +on reducing the memory requirements for the selected eigensystem +problem(see section 7 Bug 1 ).} + +The requested eigensystem is returned to the user in the following +manner. Let's say that the dimension of the matrix is @b{n} and that +the user allocates an array @b{eval} for the eigenvalues, an array +@b{matrixZ} for the eigenvector and an array @b{mapZ} for the +distribution of the eigenvectors across the processors. PeIGS returns +all the requested eigenvalues to all the processors in the list @b{mapZ} +-- including the dummy processors if one uses the selected eigen-pair +subroutines. PeIGS also returns the list @b{mapZ}, very likely to be +different than the input list, which informs the calling routine which +processor stores which eigenvector. Suppose that the i-th eigenvector +of A is the j-th eigenvector of A stored on the current processor. +Then, the eigenpair for the i-th eigenvalue is given by @b{( eval(i), ( +matrixZ(j*n+1), matrixZ(j*n+2), ..., matrixZ((j+1)*n)))}. + +The C user can replace @b{matrixZ} above as a one-dimensional array of +pointers to @b{double}, say @b{vecZ}. Then the i-th eigenpair +(in C indexing) is returned as @b{(eval[i], vecZ[j])} where the i-th +eigenvector of @b{A} is again the j-th eigenvector that is stored on +this processor. + +PeIGS provides a utility FIL_MAPVEC ( F77 ) and fil_mapvec_( C ) which returns +the i and j correspondence between the global matrix index i and the local +matrix storage index j. + +Here's an example of how @b{FMEMREQ} and @b{PDSPEV} can be called in Fortran +to solve the standard symmetric eigensystem problem +@tex +$ +{\bf A x } = \lambda {\bf x} +$ +@end tex +. + +Let @b{mapA} and @b{mapZ} be integer arrays of dimension @b{n} which contain the +data distribution information. Let @b{isize} be the parameter holding +the integer scratch array size. Let @b{rsize} be the parameter holding +the double precision scratch array size. Let @b{ptr_size} be the +parameter holding the size of the 1 dimensional, double precision array which +@b{PDSPEV} will convert to a scratch array of pointers to +double precision numbers. For this example, @b{mapB} can be empty or +just a dummy variable. An integer array @b{iscratch(1:3*n)} is used for +integer scratch space. On output, @b{FMEMREQ} returns the dimensions of +the scratch memory necessary for the calculations in the variables +@b{isize}, @b{rsize}, @b{ptr_size}. The parameter @b{itype = 0} +indicates that @b{PDSPGV} or @b{PDSPGVX} is to be called, @b{itype} = 1 +indicates that @b{PDSPEV} or @b{PDSPEVX} is to be called, and @b{itype} = 2 +indicates that @b{PDSPTRI} is to be called. + +The eigenvalues are returned in an array @b{eval} on all the +participating processors (those in @b{mapA} or @b{mapZ}) with the eigenvectors +returned using a one-dimensional array in the same manner as the input +matrices except that it is not in a symmetric format. It is important to +note that @b{mapZ} on exit from the various PeIGS routines will generally +be different than it was +on entry (i.e., the output array will be a permutation of the input array). + +@example + integer isize, rsize, ptrsize, itype, info + integer iscratch(n) + integer iscrat(*) + integer mapA(*), mapZ(*) + double precision matrixA(*), matrixZ(*), eval(*) + double precision dblptr(*) +c +c see note on portability +c + itype = 1 + call memreq( itype, n, mapA, mapB, mapZ, isize, rsize, + $ ptr_size, iscratch) +c +c make sure enough memory was allocated for the scratch space; +c at least as much as requested in isize, rsize, and ptr_size +c + call pdspev( n, matrixA, mapA, matrixZ, mapZ, eval, iscrat, + 1 isize, dblptr, ptr_size, scratch, rsize, info ) +c +c +c +@end example + +Here's an example of how @b{PDSPGV} can be called in C. Assume that +@b{mapA[0:n-1]}, @b{mapB[0:n-1]} and @b{mapZ[0:n-1]} have been +allocated and assigned values. + +@example + + int itype, indx, info; + int n, isize, rsize, ptr_size; + int *mapA, *mapZ, *mapB; + int *iscratch; + + double **matrixA, **matrixB, **matrixZ; + double *iptr, *scratch; + + extern void memreq_(), pdspgv(); + +... + /* + input matrixA, matrixB, matrixZ in the manner cited + in the C input section + */ +... + + +/* + allocate scratch space for the memory routine +*/ + + if ((itemp = (int *) malloc( n * sizeof(int))) == NULL ) @{ + fprintf(stderr, " ERROR in memory allocation, + not enough memory for integer scratch space for memreq \n"); + exit(-1); + @} + + +/* + itype = 0 specifies memory for the general symmetric eigensystem problem +*/ + + itype = 0; + memreq_ (&itype, &n, mapA, mapB, mapZ, &isize, &rsize, &ptr_size, itemp); + free(itemp); + + if ( (iscratch = (int *) malloc( isize * sizeof(int))) == NULL )@{ + fprintf(stderr, " ERROR in memory allocation, + not enough memory for integer scratch space \n"); + exit(-1); + @} + + + if ( (scratch = (double *) malloc( rsize * sizeof(double))) == NULL )@{ + fprintf(stderr, " ERROR in memory allocation, + not enough memory for double scratch space \n"); + exit(-1); + @} + + if ( (iptr = (double **) malloc( ptr_size * sizeof(double *))) == NULL )@{ + fprintf(stderr, " ERROR in memory allocation, + not enough memory for pointer scratch space \n"); + exit(-1); + @} + +/* + ifact = 1 specifies that matrix B contains B and should be Choleski factored +*/ + ifact = 1; + pdspgv (&ifact, &n, matrixA, mapA, matrixB, mapB, matrixZ, mapZ, eval, + iscratch, &isize, iptr, &ptr_size ,scratch, &rsize, &info); + +... + +@end example + + +@section PDSPEV: Real Symmetric Eigensystem Solver +@cindex C code: pdspev +@cindex F77 code: PDSPEV +@cindex eigensystem:regular symmetric + +@b{PDSPEV} solves the standard real symmetric eigensystem problem: Given +a real symmetric matrix @b{A}, find all its eigen-pairs +@tex +$ +( \lambda , {\bf x} ) +$ +@end tex +such that +@tex +$ +{\bf A x = \lambda x} +$ +@end tex +. + +In Fortran 77 the calling sequences for PDSPEV and PDSPEVX are: +@cindex F77 code: PDSPEV +@example + subroutine pdspev( n, vecA, mapA, vecZ, mapZ, eval, iscratch, iscsize, + $ dblptr, ibuffsize, scratch, ssize, info) + + integer n, mapA, mapZ, iscratch, iscsize, ibuffsize, ssize, info + + double precision eval(*), scratch(*), vecA(*), vecZ(*), dblptr(*) +c +c The input arguments are the same as in the C code +c pdspev except that one changes the arguments of type +c "1-D array of pointers to DoublePrecision", i.e., +c vecA, vecZ and dblptr, to type +c "1-D array of double precision numbers" and store the data in +c these arrays using the packed storage format described previously. +c Also, when calling from fortran use FMEMREQ, rather than memreq_, +c to get the required size of workspace arrays. +c Finally, the C code describes arrays of length n with indices +c of 0 to n-1, for fortran usage the indices should be 1 to n. +c +@end example + +@cindex F77 code: pdspevx +@example + subroutine pdspevx( ivector, irange, n, vecA, mapA, + $ lb, ub, ilb, iub, abstol, + $ meigval, vecZ, mapZ, eval, iscratch, iscsize, + $ dblptr, ibuffsize, scratch, ssize, info) + + integer ivector, irange, n, mapA, ilb, iub, meigval, + $ mapZ, iscratch, iscsize, ibuffsize, + $ ssize, info + + double precision lb, ub, abstol, eval(*), scratch(*) + $ vecA(*), vecZ(*), dblptr(*) + +c +c The input arguments are the same as in the C code +c pdspevx except that one changes the arguments of type +c "1-D array of pointers to DoublePrecision", i.e., +c vecA, vecZ and dblptr, to type +c "1-D array of double precision numbers" and store the data in +c these arrays using the packed storage format described previously. +c Also, when calling from fortran use FMEMREQ, rather than memreq_, +c to get the required size of workspace arrays. +c Finally, the C code describes arrays of length n with indices +c of 0 to n-1, for fortran usage the indices should be 1 to n. +c +@end example + +@cindex F77 code: pdspevx +@example + subroutine pdspevx( ivector, irange, n, vecA, mapA, + $ lb, ub, ilb, iub, abstol, + $ meigval, vecZ, mapZ, eval, iscratch, iscsize, + $ dblptr, ibuffsize, scratch, ssize, info) + + integer ivector, irange, n, mapA, ilb, iub, meigval, + $ mapZ, iscratch, iscsize, ibuffsize, + $ ssize, info + + double precision lb, ub, abstol, eval(*), scratch(*) + $ vecA(*), vecZ(*), dblptr(*) + +c +c The input arguments are the same as in the C code +c pdspevx except that one changes the arguments of type +c +@end example + +@page + +The calling sequence for PDSPEV in C is: + +@cindex C code: pdspev +@example +void pdspev(n, vecA, mapA, vecZ, mapZ, eval, iscratch, iscsize, + dblptr, ibuffsize, scratch, ssize, info) + + Integer *n, *mapA, *mapZ, *iscratch, *iscsize, + *ibuffsize, *ssize, *info; + DoublePrecision **vecA, **vecZ, *eval, **dblptr, *scratch; + +/* + + * Our parallel version of LAPACK's dspev. + + + * Purpose + * ======= + + * pdspev computes all of the eigenvalues and eigenvectors of a + * real symmetric eigenproblem, of the form + + * A*x=(lambda) * x. + + * Here A is assumed to be symmetric. + * A uses packed storage. + + * Arguments + * ========= + + * The current code assumes mapA and mapZ each contain + * exactly the same set of processor id's, though not necessarily + * in the same order. + + * All arguments are POINTERS to date of the specified type unless + * otherwise mentioned. In particular, INTEGER = (Integer *) and + * DOUBLE PRECISION = (DoublePrecision *) + + + * In the following let: + * n = dimension of matrix A + * me = this processors id (= mxmynd_()) + * nprocs = number of allocated processors ( = mxnprc_()) + * nvecsA = number of entries in mapA equal to me + * (= count_list( me, mapA, n )) + * nvecsZ = number of entries in mapZ equal to me + * (= count_list( me, mapZ, n )) + + *----------------------------------------------------------------- + + * n (input) INTEGER + * The number of rows and columns of the matrices A and B. + * N >= 0. + + * vecA (input/workspace) array of pointers to DoublePrecision + * = (DoublePrecision **) dimension ( nvecsA ) + * On entry, vecA[i], i = 0 to nvecsA-1, points to an + * array containing the lower triangular part of the i-th + * column of A which is owned by this processor. The + * columns of A owned by this processer are determined by mapA + * (See below). + + * On exit, the contents of matrixA are destroyed. + + * mapA (input) INTEGER array, dimension (N) + * mapA(i) = the id of the processor which owns column i + * of the A matrix, i = 0 to n-1. + + * vecZ (output) array of pointers to DoublePrecision (DoublePrecision **) + * dimension ( nvecsZ ) + * On entry, vecZ[i], i = 0 to nvecsZ-1, should point to an + * array of length n. + + * On exit: + + * vecZ[i], i = 0 to nvecsZ-1, points to the i-th eigenvector + * (as determined by the exit values in mapZ) owned by this + * processor. + + * The eigenvectors are normalized such that: Z'*Z = I. + + * mapZ (input/output) INTEGER array, dimension (N) + * On entry: + + * mapZ(i) = the id of a processor which has room for the + * i-th eigenvector, i = 0 to n-1. + * On exit: + * mapZ(i) = the id of the processor which actually owns the i-th + * eigenvector, i = 0 to n-1. + + * eval (output) DOUBLE PRECISION array, dimension (N) + * If INFO = 0, the eigenvalues of the matrix + * in no particular order. + + * iscratch (workspace) INTEGER array, dimension + * Must be >= that returned from utility routine memreq_ + + * iscsize (input) INTEGER + * The number of usable elements in array "iscratch". + * Must be >= that returned from utility routine memreq_ + + * dblptr (workspace) DoublePrecision pointer to + * DoublePrecision (DoublePrecision **), + * dblprt[0] must point to the start of an array consising of + * pointers to DoublePrecision (DoublePrecision *). + * Must be >= that returned from utility routine memreq_ + + * ibuffsize(input) INTEGER + * The number of usable elements in array "dblptr". + * Must be >= that returned from utility routine memreq_ + + * scratch (workspace) DOUBLE PRECISION array, dimension + * Must be >= that returned from utility routine memreq_ + + * ssize (input) INTEGER + * The number of usable elements in array "scratch". + * Must be >= that returned in utility routine memreq_ + + * INFO (output) INTEGER + + * = 0: successful exit. + + * -50 <= INFO < 0, the -INFOth argument had an illegal value. + + * INFO = -51, Input data which must be the same on all + * processors is NOT the same on all processors + * in mapZ. + + * = 1, Error computing the eigenvalues of the + * tridiagonal eigenproblem. In this case + * 'pstebz_' returned a non-zero info, whose + * value was printed to stderr. + + * = 2, Error computing the eigenvectors of the + * tridiagonal eigenproblem. In this case + * 'pstein' returned a non-zero info, whose + * value was printed to stderr. + + * Any processor with a negative INFO stops program execution. + + * If -50 <= INFO < 0, then bad data was passed to this routine + * and no attempt is made to make sure that + * INFO is the same on all processors. + + * All other INFO INFO should be the same on all processors in + * mapA,Z. If this routine calls a routine + * which returns a negative info, then info + * may not be the same on all processors. + * This, however, should never happen. + *--------------------------------------------------------------------- + */ +@end example + +@page + +The calling sequence for PDSPEVX in C is: +@cindex C code: pdspevx + +@example +void pdspevx ( ivector, irange, n, vecA, mapA, lb, ub, ilb, iub, abstol, + meigval, vecZ, mapZ, eval, iscratch, iscsize, + dblptr, ibuffsize, scratch, ssize, info) + Integer *ivector, *irange, *n, *mapA, *ilb, *iub, *meigval; + Integer *mapZ, *iscratch, *iscsize, *ibuffsize, *ssize, *info; + DoublePrecision *lb, *ub, *abstol, *eval, *scratch; + DoublePrecision **vecA, **vecZ, **dblptr; + +/* + + * Our parallel version of LAPACK's dspevx. + + + * Purpose + * ======= + + * pdspevx computes some or all of the eigenvalues and, optionally, + * eigenvectors of a real symmetric eigenproblem, of the form + + * A*x=(lambda) * x. + + * Here A is assumed to be symmetric. + * A uses packed storage. + + * Arguments + * ========= + + * The current code assumes mapA and mapZ each contain + * exactly the same set of processor id's, though not necessarily + * in the same order. + + * All arguments are POINTERS to date of the specified type unless + * otherwise mentioned. In particular, INTEGER = (Integer *) and + * DOUBLE PRECISION = (DoublePrecision *) + + + * In the following let: + * n = dimension of matrix A + * me = this processors id (= mxmynd_()) + * nprocs = number of allocated processors ( = mxnprc_()) + * nvecsA = number of entries in mapA equal to me + * (= count_list( me, mapA, n )) + * nvecsZ = number of entries in mapZ equal to me + * (= count_list( me, mapZ, n )) + + *----------------------------------------------------------------- + * ivector (input) INTEGER + * = 0: Compute eigenvalues only; + * = 1: Compute eigenvalues and eigenvectors. + + * irange (input) INTEGER + * = 1: all eigenvalues will be found; + * = 2: all eigenvalues in the half-open interval (lb, ub] + * will be found; + * = 3: the ilb-th through iub-th eigenvalues will be found. + + + * n (input) INTEGER + * The number of rows and columns of the matrices A and B. + * N >= 0. + + * vecA (input/workspace) array of pointers to DoublePrecision (DoublePrecision **) + * dimension ( nvecsA ) + * On entry, vecA[i], i = 0 to nvecsA-1, points to an + * array containing the lower triangular part of the i-th + * column of A which is owned by this processor. The + * columns of A owned by this processer are determined by mapA + * (See below). + + * On exit, the contents of matrixA are destroyed. + + * mapA (input) INTEGER array, dimension (N) + * mapA(i) = the id of the processor which owns column i + * of the A matrix, i = 0 to n-1. + + * lb (input) DOUBLE PRECISION + * If IRANGE=2, the lower bound of the interval to be searched + * for eigenvalues. Not referenced if IRANGE = 1 or 3, but + * must not be a pointer to NULL. + + * ub (input) DOUBLE PRECISION + * If IRANGE=2, the upper bound of the interval to be searched + * for eigenvalues. Not referenced if IRANGE = 1 or 3, but + * must not be a pointer to NULL. + + * ilb (input) INTEGER + * If IRANGE=3, the index (from smallest to largest) of the + * smallest eigenvalue to be returned. ilb >= 1. + * Not referenced if IRANGE = 1 or 2, but + * must not be a pointer to NULL. + + * iub (input) INTEGER + * If RANGE=3, the index (from smallest to largest) of the + * largest eigenvalue to be returned. min(ilb,N) <= iub <= N. + * Not referenced if IRANGE = 1 or 2, but + * must not be a pointer to NULL. + + * abstol (input) DOUBLE PRECISION + * The absolute error tolerance for the eigenvalues. + * An approximate eigenvalue is accepted as converged + * when it is determined to lie in an interval [a,b] + * of width less than or equal to + + * ABSTOL + EPS * max( |a|,|b| ) , + + * where EPS is the machine precision. If ABSTOL is less than + * or equal to zero, then EPS*|T| will be used in its place, + * where |T| is the 1-norm of the tridiagonal matrix obtained + * by reducing matrix A to tridiagonal form. + + * See "Computing Small Singular Values of Bidiagonal Matrices + * with Guaranteed High Relative Accuracy," by Demmel and + * Kahan, LAPACK Working Note #3. + + * meigval (output) INTEGER + * The total number of eigenvalues found. 0 <= meigval <= N. + * If IRANGE = 1, M = N, and if RANGE = 3, M = IUB-ILB+1. + + * vecZ (output) array of pointers to DoublePrecision (DoublePrecision **) + * dimension ( nvecsZ ) + * On entry, vecZ[i], i = 0 to nvecsZ-1, should point to an + * array of length n. + + * On exit: + + * vecZ[i], i = 0 to nvecsZ-1, points to the i-th eigenvector + * (as determined by the exit values in mapZ) owned by this + * processor. + + * The eigenvectors are normalized such that: Z'*Z = I. + + * mapZ (input/output) INTEGER array, dimension (N) + * On entry: + + * mapZ(i) = the id of a processor which has room for the + * i-th eigenvector, i = 0 to n-1 (current code + * requires this even when computing only some eigenvalues. + * On exit: + * mapZ(i) = the id of the processor which actually owns the i-th + * eigenvector, i = 0 to n-1. + + * eval (output) DOUBLE PRECISION array, dimension (N) + * If INFO = 0, the eigenvalues of the matrix + * in no particular order. + + * iscratch (workspace) INTEGER array, dimension + * Must be >= that returned from utility routine memreq_ + + * iscsize (input) INTEGER + * The number of usable elements in array "iscratch". + * Must be >= that returned from utility routine memreq_ + + * dblptr (workspace) DoublePrecision pointer to + * DoublePrecision (DoublePrecision **), + * dblprt[0] must point to the start of an array consising of + * pointers to DoublePrecision (DoublePrecision *). + * Must be >= that returned from utility routine memreq_ + + * ibuffsize(input) INTEGER + * The number of usable elements in array "dblptr". + * Must be >= that returned from utility routine memreq_ + + * scratch (workspace) DOUBLE PRECISION array, dimension + * Must be >= that returned from utility routine memreq_ + + * ssize (input) INTEGER + * The number of usable elements in array "scratch". + * Must be >= that returned in utility routine memreq_ + + * INFO (output) INTEGER + + * = 0: successful exit. + + * -50 <= INFO < 0, the -INFOth argument had an illegal value. + + * INFO = -51, Input data which must be the same on all + * processors is NOT the same on all processors + * in mapZ. + + * = 1, Error computing the eigenvalues of the + * tridiagonal eigenproblem. In this case + * 'pstebz_' returned a non-zero info, whose + * value was printed to stderr. + + * = 2, Error computing the eigenvectors of the + * tridiagonal eigenproblem. In this case + * 'pstein' returned a non-zero info, whose + * value was printed to stderr. + + * Any processor with a negative INFO stops program execution. + + * If -50 <= INFO < 0, then bad data was passed to this routine + * and no attempt is made to make sure that + * INFO is the same on all processors. + + * All other INFO INFO should be the same on all processors in + * mapA,Z. If this routine calls a routine + * which returns a negative info, then info + * may not be the same on all processors. + * This, however, should never happen. + *--------------------------------------------------------------------- + */ +@end example + +@page +@section PDSPGV and PDSPGVX: Generalized Symmetric Eigensystem Solver +@cindex generalized symmetrix eigensolver + + +This is the real general symmetric eigensystem problem: Given +a real symmetric matrix @b{A} and a positive definite real symmetric +matrix @b{B}, find all its eigen-pairs +@tex +$ +( \lambda , {\bf x} ) +$ +@end tex +such that +@tex +$ +{\bf A x } = \lambda {\bf B x} +$ +@end tex +. + +For one processor we use the standard algorithm @cite{(c.f. Wilkinson, +J. H., The Algebraic Eigenvalue Problem, page 337-339)}. For +multi-processors we perform the reduction to the standard eigensystem +problem by computing the inverse of the lower triangular matrix from the +Choleski factorization, and then perform matrix conjugation to obtain +@tex +$ +{\bf L}^{T} {\bf A} {\bf L}^{-T}. +$ +@end tex + @b{Currently, the multi-processor reduction algorithm is used even when +using only one processor}. + +In some applications, the matrix @b{B} may already have been factored +and the inverse of the choleski factor is stored in @b{B}. A parameter +@b{ifact = 0} is used as an input to @b{pdspgv} to skip the choleski +factorization ( for serial ) and its inverse computations ( for parallel ). +A value @b{ifact = 1} is used to specify that @b{B} is not the Choleski factor +of @b{B} or its inverse. + +In Fortran 77 the calling sequences for PDSPGV and PDSPGVX are: +@cindex F77 code: pdspgv +@example + subroutine pdspgv (ifact, n, matrixA, mapA, + matrixB, mapB, matZ, mapZ, eval, + iscratch, iscsize, dblptr, ibuffsz, + scratch, rsize, info) + + integer ifact, n, mapA(*), mapB(*), mapZ(*), iscratch(*), iscsize, + ibuffsz, rsize, info; + + double precision matrixA(*), matrixB(*), matZ(*), eval(*), scratch(*); + double precision dblptr(*) + +c The input arguments are the same as in the C code +c pdspgv except that one changes the arguments of type +c "1-D array of pointers to DoublePrecision", i.e., +c vecA, vecB, vecZ and dblptr, to type +c "1-D array of double precision numbers" and store the data in +c these arrays using the packed storage format described previously. +c Also, when calling from fortran use FMEMREQ, rather than memreq_, +c to get the required size of workspace arrays. +c Finally, the C code describes arrays of length n with indices +c of 0 to n-1, for fortran usage the indices should be 1 to n. +c +@end example + +@cindex F77 code: PDSPGVX +@example + subroutine pdspgvx (ifact, ivector, irange, n, matrixA, mapA, + matrixB, mapB, matZ, mapZ, eval, + iscratch, iscsize, dblptr, ibuffsz, + scratch, rsize, info) + + integer ifact, n, mapA(*), mapB(*), mapZ(*), iscratch(*), iscsize, + ibuffsz, rsize, info; + + double precision matrixA(*), matrixB(*), matZ(*), eval(*), scratch(*); + double precision dblptr(*) + +c The input arguments are the same as in the C code +c pdspgvx except that one changes the arguments of type +c "1-D array of pointers to DoublePrecision", i.e., +c vecA, vecB, vecZ and dblptr, to type +c "1-D array of double precision numbers" and store the data in +c these arrays using the packed storage format described previously. +c Also, when calling from fortran use FMEMREQ, rather than memreq_, +c to get the required size of workspace arrays. +c Finally, the C code describes arrays of length n with indices +c of 0 to n-1, for fortran usage the indices should be 1 to n. +c +@end example + +In C the calling sequence for PDSPGV is: +@cindex C code: pdspgv +@example +void pdspgv( ifact, n, vecA, mapA, vecB, mapB, vecZ, mapZ, + eval, iscratch, iscsize, dblptr, ibuffsize, scratch, ssize, info) + Integer *ifact, *n, *mapA, *mapB, *mapZ, *iscratch, + *iscsize, *ibuffsize, *ssize, *info; + DoublePrecision **vecA, **vecB, **vecZ, *eval, **dblptr, *scratch; + + /* + + * Our parallel version of LAPACK's dspgv. + + + * Purpose + * ======= + + * pdspgv computes all of the eigenvalues and eigenvectors of a + * real generalized symmetric-definite eigenproblem, of the form + + * A*x=(lambda)*B*x. + + * Here A and B are assumed to be symmetric and B is also + * positive definite. The matrices A and B use packed storage. + + * Arguments + * ========= + + * NOTE: The current code assumes mapA, mapB and mapZ each contain + * exactly the same set of processor id's, though not necessarily + * in the same order. + + * All arguments are POINTERS to date of the specified type unless + * otherwise mentioned. In particular, INTEGER = (Integer *) and + * DOUBLE PRECISION = (DoublePrecision *) + + + * In the following let: + * n = dimension of matrices A and B + * me = this processors id (= mxmynd_()) + * nprocs = number of allocated processors ( = mxnprc_()) + * nvecsA = number of entries in mapA equal to me + * (= count_list( me, mapA, n )) + * number of columns of A this processor has + * nvecsB = number of entries in mapB equal to me + * (= count_list( me, mapB, n )) + * number of vectors this processor has + * nvecsZ = number of entries in mapZ equal to me + * (= count_list( me, mapZ, n )) + + *----------------------------------------------------------------- + + * ifact (input) INTEGER + * Specifies whether or not to factor the B matrix. + * = 0: Don't factor B, vecB is already the L in B = L*L'. + * (for serial ) or L**(-1) for parallel + * which was computed on a previous call to pdspgv. + + * = 1: Factor B + + * n (input) INTEGER + * The number of rows and columns of the matrices A and B. + * N >= 0. + + * vecA (input/workspace) array of pointers to DoublePrecision (DoublePrecision **) + * dimension ( nvecsA ) + * On entry, vecA[i], i = 0 to nvecsA-1, points to an + * array containing the lower triangular part of the i-th + * column of A which is owned by this processor. The + * columns of A owned by this processer are determined by mapA + * (See below). + + * On exit, the contents of matrixA are destroyed. + + * mapA (input) INTEGER array, dimension (N) + * mapA(i) = the id of the processor which owns column i + * of the A matrix, i = 0 to n-1. + + * vecB (input/output) array of pointers to DoublePrecision (DoublePrecision **) + * dimension ( nvecsB ) + * On entry, vecB[i], i = 0 to nvecsB-1, points to an + * array containing the lower triangular part of the i-th + * column of B which is owned by this processor. The + * columns of B owned by this processer are determined by mapB + * (See below). + + * On exit + * Let L be the triangular factor L from the Choleski + * factorization B = L*L', then + + * if (nprocs = 1): vecB contains L, same storage as B + * else : vecB contains (L inverse), same storage as B + + + * mapB (input) INTEGER array, dimension (N) + * mapB(i) = the id of the processor which owns column i + * of the B matrix, i = 0 to n-1. + + * vecZ (output) array of pointers to DoublePrecision (DoublePrecision **) + * dimension ( nvecsZ ) + * On entry, vecZ[i], i = 0 to nvecsZ-1, should point to an + * array of length n. + + * On exit: + + * vecZ[i], i = 0 to nvecsZ-1, points to the i-th eigenvector + * (as determined by the exit values in mapZ) owned by this + * processor. + + * The eigenvectors are normalized such that: Z'*B*Z = I. + + * mapZ (input/output) INTEGER array, dimension (N) + * On entry: + + * mapZ(i) = the id of a processor which has room for the + * i-th eigenvector, i = 0 to n-1. + * On exit: + * mapZ(i) = the id of the processor which actually owns the i-th + * eigenvector, i = 0 to n-1. + + * eval (output) DOUBLE PRECISION array, dimension (N) + * If INFO = 0, the eigenvalues of the matrix + * in no particular order. + + * iscratch (workspace) INTEGER array, dimension (??) + + * iscsize (input) INTEGER + * The number of usable elements in array "iscratch". + * Must be >= ???. + + * dblptr (workspace) DoublePrecision pointer to DoublePrecision (DoublePrecision **), + * dblprt[0] must point to the start of an array consising of + * ??? pointers to DoublePrecision. + + * ibuffsize(input) INTEGER + * The number of usable elements in array "dblptr". + * Must be >= ???. + + * scratch (workspace) DOUBLE PRECISION array, dimension (??) + + * ssize (input) INTEGER + * The number of usable elements in array "scratch". + * Must be >= ???. + + * INFO (output) INTEGER + + * = 0: successful exit. + + * -50 <= INFO < 0, the -INFOth argument had an illegal value. + + * INFO = -51, Input data which must be the same on all + * processors is NOT the same on all processors + * in mapZ. + + * = 1, Error choleski factoring B. In this case + * 'choleski' returned a non-zero info, whose + * value was printed to stderr. + + * = 2, Error computing inverse of L, the choleski + * factor of B. In this case + * 'inverseL' returned a non-zero info, whose + * value was printed to stderr. + + * = 3, Error solving the standard eigenproblem. + * In this case + * 'pdspevx' returned a non-zero info, whose + * value was printed to stderr. + + * Any processor with a negative INFO stops program execution. + + * If -50 <= INFO < 0, then bad data was passed to this routine + * and no attempt is made to make sure that + * INFO is the same on all processors. + + * All other INFO INFO should be the same on all processors in + * mapA,B,Z. If this routine calls a routine + * which returns a negative info, then info + * may not be the same on all processors. + * This, however, should never happen. + * --------------------------------------------------------------------- + */ +@end example + +In C the calling sequence for PDSPGVX is: +@cindex C code: pdspgvx +@example +void pdspgvx( ifact, ivector, irange, n, vecA, mapA, vecB, mapB, + lb, ub, ilb, iub, abstol, meigval, vecZ, mapZ, eval, + iscratch, iscsize, dblptr, ibuffsize, scratch, ssize, info) + + Integer *ifact, *ivector, *irange, *n, *mapA, *mapB, *ilb, + *iub, *meigval, *mapZ, *iscratch, *iscsize, + *ibuffsize, *ssize, *info; + + DoublePrecision *lb, *ub, *abstol, *eval, *scratch; + DoublePrecision **vecA, **vecB, **vecZ, **dblptr; + + +/* + + * A parallel version of LAPACK's dspgv, but extended to allow for + * the computation of selected eigenvalues and, optionally, eigenvectors. + + + * Purpose + * ======= + + * pdspgvx computes some or all of the eigenvalues and, optionally, + * eigenvectors of a real generalized symmetric-definite eigenproblem, + * of the form + + * A*x=(lambda)*B*x. + + * Here A and B are assumed to be symmetric and B is also + * positive definite. The matrices A and B use packed storage. + + * Arguments + * ========= + + * NOTE: The current code assumes mapA, mapB and mapZ each contain + * exactly the same set of processor id's, though not necessarily + * in the same order. + + * All arguments are POINTERS to date of the specified type unless + * otherwise mentioned. In particular, INTEGER = (Integer *) and + * DOUBLE PRECISION = (DoublePrecision *) + + + * In the following let: + * n = dimension of matrices A and B + * me = this processors id (= mxmynd_()) + * nprocs = number of allocated processors ( = mxnprc_()) + * nvecsA = number of entries in mapA equal to me + * (= count_list( me, mapA, n )) + * number of columns of A this processor has + * nvecsB = number of entries in mapB equal to me + * (= count_list( me, mapB, n )) + * number of vectors this processor has + * nvecsZ = number of entries in mapZ equal to me + * (= count_list( me, mapZ, n )) + + *----------------------------------------------------------------- + + * ifact (input) INTEGER + * Specifies whether or not to factor the B matrix. + * = 0: Don't factor B, vecB is already the L in B = L*L'. + * (for serial ) or L**(-1) for parallel + * which was computed on a previous call to pdspgvx. + + * = 1: Factor B + + * ivector (input) INTEGER + * = 0: Compute eigenvalues only; + * = 1: Compute eigenvalues and eigenvectors. + + * irange (input) INTEGER + * = 1: all eigenvalues will be found; + * = 2: all eigenvalues in the half-open interval (lb, ub] + * will be found; + * = 3: the ilb-th through iub-th eigenvalues will be found. + + * n (input) INTEGER + * The number of rows and columns of the matrices A and B. + * N >= 0. + + * vecA (input/workspace) array of pointers to DoublePrecision (DoublePrecision **) + * dimension ( nvecsA ) + * On entry, vecA[i], i = 0 to nvecsA-1, points to an + * array containing the lower triangular part of the i-th + * column of A which is owned by this processor. The + * columns of A owned by this processer are determined by mapA + * (See below). + + * On exit, the contents of matrixA are destroyed. + + * mapA (input) INTEGER array, dimension (N) + * mapA(i) = the id of the processor which owns column i + * of the A matrix, i = 0 to n-1. + + * vecB (input/output) array of pointers to DoublePrecision (DoublePrecision **) + * dimension ( nvecsB ) + * On entry, vecB[i], i = 0 to nvecsB-1, points to an + * array containing the lower triangular part of the i-th + * column of B which is owned by this processor. The + * columns of B owned by this processer are determined by mapB + * (See below). + + * On exit + * Let L be the triangular factor L from the Cholesky + * factorization B = L*L', then + + * if (nprocs = 1): vecB contains L, same storage as B + * else : vecB contains (L inverse), same storage as B + + + * mapB (input) INTEGER array, dimension (N) + * mapB(i) = the id of the processor which owns column i + * of the B matrix, i = 0 to n-1. + + * lb (input) DOUBLE PRECISION + * If IRANGE=2, the lower bound of the interval to be searched + * for eigenvalues. Not referenced if IRANGE = 1 or 3, but + * must not be a pointer to NULL. + + * ub (input) DOUBLE PRECISION + * If IRANGE=2, the upper bound of the interval to be searched + * for eigenvalues. Not referenced if IRANGE = 1 or 3, but + * must not be a pointer to NULL. + + * ilb (input) INTEGER + * If IRANGE=3, the index (from smallest to largest) of the + * smallest eigenvalue to be returned. ilb >= 1. + * Not referenced if IRANGE = 1 or 2, but + * must not be a pointer to NULL. + + * iub (input) INTEGER + * If RANGE=3, the index (from smallest to largest) of the + * largest eigenvalue to be returned. min(ilb,N) <= iub <= N. + * Not referenced if IRANGE = 1 or 2, but + * must not be a pointer to NULL. + + * abstol (input) DOUBLE PRECISION + * The absolute error tolerance for the eigenvalues. + * An approximate eigenvalue is accepted as converged + * when it is determined to lie in an interval [a,b] + * of width less than or equal to + + * ABSTOL + EPS * max( |a|,|b| ) , + + * where EPS is the machine precision. If ABSTOL is less than + * or equal to zero, then EPS*|T| will be used in its place, + * where |T| is the 1-norm of the tridiagonal matrix obtained + * by reducing matrix A to tridiagonal form. + + * See "Computing Small Singular Values of Bidiagonal Matrices + * with Guaranteed High Relative Accuracy," by Demmel and + * Kahan, LAPACK Working Note #3. + + * meigval (output) INTEGER + * The total number of eigenvalues found. 0 <= meigval <= N. + * If IRANGE = 1, M = N, and if RANGE = 3, M = IUB-ILB+1. + + * vecZ (output) array of pointers to DoublePrecision (DoublePrecision **) + * dimension ( nvecsZ ) + * On entry, vecZ[i], i = 0 to nvecsZ-1, should point to an + * array of length n. + + * On exit: + + * vecZ[i], i = 0 to nvecsZ-1, points to the i-th eigenvector + * (as determined by the exit values in mapZ) owned by this + * processor. + + * The eigenvectors are normalized such that: Z'*B*Z = I. + + * mapZ (input/output) INTEGER array, dimension (N) + * On entry: + + * mapZ(i) = the id of a processor which has room for the + * i-th eigenvector, i = 0 to n-1. + * On exit: + * mapZ(i) = the id of the processor which actually owns the i-th + * eigenvector, i = 0 to n-1. + + * eval (output) DOUBLE PRECISION array, dimension (N) + * If INFO = 0, the eigenvalues of the matrix + * in no particular order. + + * iscratch (workspace) INTEGER array, dimension (??) + + * iscsize (input) INTEGER + * The number of usable elements in array "iscratch". + * Must be >= ???. + + * dblptr (workspace) DoublePrecision pointer to DoublePrecision (DoublePrecision **), + * dblprt[0] must point to the start of an array consising of + * ??? pointers to DoublePrecision. + + * ibuffsize(input) INTEGER + * The number of usable elements in array "dblptr". + * Must be >= ???. + + * scratch (workspace) DOUBLE PRECISION array, dimension (??) + + * ssize (input) INTEGER + * The number of usable elements in array "scratch". + * Must be >= ???. + + * INFO (output) INTEGER + + * = 0: successful exit. + + * -50 <= INFO < 0, the -INFOth argument had an illegal value. + + * INFO = -51, Input data which must be the same on all + * processors is NOT the same on all processors + * in mapZ. + + * = 1, Error choleski factoring B. In this case + * 'choleski' returned a non-zero info, whose + * value was printed to stderr. + + * = 2, Error computing inverse of L, the choleski + * factor of B. In this case + * 'inverseL' returned a non-zero info, whose + * value was printed to stderr. + + * = 3, Error solving the standard eigenproblem. + * In this case + * 'pdspevx' returned a non-zero info, whose + * value was printed to stderr. + + * Any processor with a negative INFO stops program execution. + + * If -50 <= INFO < 0, then bad data was passed to this routine + * and no attempt is made to make sure that + * INFO is the same on all processors. + + * All other INFO INFO should be the same on all processors in + * mapA,B,Z. If this routine calls a routine + * which returns a negative info, then info + * may not be the same on all processors. + * This, however, should never happen. + *--------------------------------------------------------------------- + */ +@end example + +@section PDSPTRI: Real Symmetric Tridiagonal Eigensystem Solver +@cindex C code: pdsptri +@cindex F77 code: PDSPTRI +@cindex eigensystem:tridiagonal symmetric + +@b{PDSPTRI} solves the tridiagonal real symmetric eigensystem problem: Given +a real symmetric tridiagonal matrix @b{A}, find some or all its eigen-pairs +@tex +$ +( \lambda , {\bf x} ) +$ +@end tex +such that +@tex +$ +{\bf A x = \lambda x} +$ +@end tex +. + +In Fortran 77 the calling sequences for PDSPTRI is: +@cindex F77 code: PDSPTRI +@example + subroutine pdsptri( ivector, irange, n, dd, ee, lb, ub, ilb, iub, + $ abstol, meigval, vecZ, mapZ, eval, iscratch, + $ iscsize, dblptr, ibuffsize, scratch, ssize, info) + + integer ivector, irange, n, ilb, iub, meigval, + $ mapZ(*), iscratch(*), iscsize, ibuffsize, + $ ssize, info; + + double precision dd(*), ee(*), lb, ub, abstol, eval(*), scratch(*); + double precision vecZ(*), dblptr(*); + +c +c The input arguments are the same as in the C code +c pdsptri except that one changes the arguments of type +c "1-D array of pointers to DoublePrecision", i.e., +c vecZ and dblptr, to type +c "1-D array of double precision numbers" and store the data in +c these arrays using the packed storage format described previously. +c Also, when calling from fortran use FMEMREQ, rather than memreq_, +c to get the required size of workspace arrays. +c Finally, the C code describes arrays of length n with indices +c of 0 to n-1, for fortran usage the indices should be 1 to n. +c +@end example + +In C the calling sequences for PDSPTRI is: +@cindex C code: pdsptri +@example +void pdsptri( ivector, irange, n, dd, ee, lb, ub, ilb, iub, abstol, + meigval, vecZ, mapZ, eval, iscratch, iscsize, + dblptr, ibuffsize, scratch, ssize, info) + + Integer *ivector, *irange, *n, *ilb, *iub, *meigval, + *mapZ, *iscratch, *iscsize, *ibuffsize, + *ssize, *info; + + DoublePrecision *dd, *ee, *lb, *ub, *abstol, *eval, *scratch; + DoublePrecision **vecZ, **dblptr; + +/* + + * Purpose + * ======= + + * pdsptri computes some or all of the eigenvalues and, optionally, + * eigenvectors of a real tri-diagonal eigenproblem of the form + + * A*x=(lambda) * x. + + * Here A is assumed to be symmetric, tri-diagonal. + + * Arguments + * ========= + + * All arguments are POINTERS to date of the specified type unless + * otherwise mentioned. In particular, INTEGER = (Integer *) and + * DOUBLE PRECISION = (DoublePrecision *) + + + * In the following let: + * n = dimension of matrix A + * me = this processors id (= mxmynd_()) + * nprocs = number of allocated processors ( = mxnprc_()) + * nvecsZ = number of entries in mapZ equal to me + * (= count_list( me, mapZ, n )) + + *----------------------------------------------------------------- + * ivector (input) INTEGER + * = 0: Compute eigenvalues only; + * = 1: Compute eigenvalues and eigenvectors. + + * irange (input) INTEGER + * = 1: all eigenvalues will be found; + * = 2: all eigenvalues in the half-open interval (lb, ub] + * will be found; + * = 3: the ilb-th through iub-th eigenvalues will be found. + + + * n (input) INTEGER + * The number of rows and columns of the matrix A. + * N >= 0. + + * dd (input) DOUBLE PRECISION array, dimension ( n ) + * The diagonal elements of A. + + * ee (input) DOUBLE PRECISION array, dimension ( n ) + * The off-diagonal elements of A. ee[0] is junk, the + * actual off-diagonal starts at ee[1]. + + * lb (input) DOUBLE PRECISION + * If IRANGE=2, the lower bound of the interval to be searched + * for eigenvalues. Not referenced if IRANGE = 1 or 3, but + * must not be a pointer to NULL. + + * ub (input) DOUBLE PRECISION + * If IRANGE=2, the upper bound of the interval to be searched + * for eigenvalues. Not referenced if IRANGE = 1 or 3, but + * must not be a pointer to NULL. + + * ilb (input) INTEGER + * If IRANGE=3, the index (from smallest to largest) of the + * smallest eigenvalue to be returned. ilb >= 1. + * Not referenced if IRANGE = 1 or 2, but + * must not be a pointer to NULL. + + * iub (input) INTEGER + * If RANGE=3, the index (from smallest to largest) of the + * largest eigenvalue to be returned. min(ilb,N) <= iub <= N. + * Not referenced if IRANGE = 1 or 2, but + * must not be a pointer to NULL. + + * abstol (input) DOUBLE PRECISION + * The absolute error tolerance for the eigenvalues. + * An approximate eigenvalue is accepted as converged + * when it is determined to lie in an interval [a,b] + * of width less than or equal to + + * ABSTOL + EPS * max( |a|,|b| ) , + + * where EPS is the machine precision. If ABSTOL is less than + * or equal to zero, then EPS*|A| will be used in its place, + * where |A| is the 1-norm of A. + + * See "Computing Small Singular Values of Bidiagonal Matrices + * with Guaranteed High Relative Accuracy," by Demmel and + * Kahan, LAPACK Working Note #3. + + * meigval (output) INTEGER + * The total number of eigenvalues found. 0 <= meigval <= N. + * If IRANGE = 1, M = N, and if RANGE = 3, M = IUB-ILB+1. + + * vecZ (output) array of pointers to DoublePrecision (DoublePrecision **) + * dimension ( nvecsZ ) + * On entry, vecZ[i], i = 0 to nvecsZ-1, should point to a + * DOUBLE PRECISION array of length n. + + * On exit: + + * vecZ[i], i = 0 to nvecsZ-1, points to the i-th eigenvector + * (as determined by the exit values in mapZ) owned by this + * processor. + + * The eigenvectors are normalized such that: Z'*Z = I. + + * mapZ (input/output) INTEGER array, dimension (N) + * On entry: + + * mapZ(i) = the id of a processor which has room for the + * i-th eigenvector, i = 0 to n-1 (current code + * requires this even when computing only some eigenvalues. + * On exit: + * mapZ(i) = the id of the processor which actually owns the i-th + * eigenvector, i = 0 to n-1. + + * eval (output) DOUBLE PRECISION array, dimension (N) + * If INFO = 0, the eigenvalues of the matrix + * in no particular order. + + * iscratch (workspace) INTEGER array, + * Length must be >= that returned from utility routine memreq_ + + * iscsize (input) INTEGER + * The number of usable elements in array "iscratch". + * Must be >= that returned from utility routine memreq_ + + * dblptr (workspace) DoublePrecision pointer to DoublePrecision (DoublePrecision **), + * Length must be >= that returned from utility routine memreq_ + + * ibuffsize(input) INTEGER + * The number of usable elements in array "dblptr". + * Must be >= that returned from utility routine memreq_ + + * scratch (workspace) DOUBLE PRECISION array + * Length must be >= that returned from utility routine memreq_ + + * ssize (input) INTEGER + * The number of usable elements in array "scratch". + * Must be >= that returned in utility routine memreq_ + + * INFO (output) INTEGER + * = 0: successful exit. + + * -50 <= INFO < 0, the -INFOth argument had an illegal value. + + * INFO = -51, Input data which must be the same on all + * processors is NOT the same on all processors + * in mapZ. + + * = 1, Error computing eigenvalues. PSTEBZ returned + * a non-zero info, whose value was printed to + * stderr. + + * = 2, Error computing eigenvectors. PSTEIN returned + * a non-zero info, whose value was printed to + * stderr. + + * Any processor with a negative INFO stops program execution. + + * If -50 <= INFO < 0, then bad data was passed to this routine + * and no attempt is made to make sure that + * INFO is the same on all processors. + + * All other INFO INFO should be the same on all processors in + * mapZ. If this routine calls a routine + * which returns a negative info, then info + * may not be the same on all processors. + * This, however, should never happen. + *--------------------------------------------------------------------- + */ +@end example + +@section Level II Subroutines + +This section describes the level 2 subroutines. As of this writing we +present a brief summary of what each routine does. +These routines are called in support of the eigensystem +solvers but they can be useful for other calculations too. + +Many of the level II +routines do little or no checking of input data, hence are not as robust +against input errors as the level I routines. Also, some of the +routines described in this section @b{cannot} currently be called directly +from fortran (only because the fortran-C interface routines have not yet +been tested). + +The level II routines which can currently be called from fortran are: +bortho, mxm25, mxm5x, mxm88, ortho, pstebz, resid, residual, and tresid. + +The memory requirements for the level II routines are desribed in the +headers for the various routines. The listed memory +requirements are believed to be as large or somewhat larger than what the +various routines +actually use. However, this has not currently been tested. + +Finally, before calling any of PeIGS routines, except the level I routines, +one @b{must call the fortran routine mxinit() (mxinit_() from C)} to +initialize the communication package. + +@subsection Choleski Factorization of Positive Definite Symmetric Matrix +@cindex choleski factorization +@cindex C code: choleski + +This subroutine performs a submatrix Choleski factorization of a symmetric +positive matrix with a column wrap using a list of processors. +This code originated from Mike Heath @cite{(Geist, G. A., and M. T. +Heath, ``Matrix Factorization on a Hypercube Multiprocessor,'' in +Hypercube Multiprocessors 1986, SIAM, Philadelphia, 1986, pp. 161-180)}. +We modified it for our purposes and are fully responsible for any bugs. + +The C syntax is: + +@cindex C routine choleski +@example +void choleski( n, vecA, mapA, iscratch, scratch, info ) + + Integer *n, *mapA, *iscratch, *info; + + DoublePrecision *scratch; + + DoublePrecision **vecA; + + /* + * ================================================================== + + + * The original code is due to Mike Heath. George Fann + * bastardized it for our code. We thank Mike + * for his generosity. Any bugs and problems are introduced + * by us. + + + * Currently, this procedure only handles the case where the + * lower triangular part of A is distributed to processors by columns. + + + * Purpose + * ======= + + * choleski computes the Cholesky factorization of a real symmetric + * positive definite matrix A in packed storage format. + + * The factorization has the form + * A = L * L' + * where L is lower triangular. On output the matrix A is overwritten by + * the Choleski factor L. + + + * Arguments + * ========= + + * In the following let: + + * me = The id of this processor + + * nvecsA = The number of columns of A owned by this processor. + * In particular, nvecsA = count_list(me, mapA, n). + + * nprocsA = Number of distinct processor id's in "mapA". In + * particular, nprocs = reduce_list( n, mapA, iscratch ) + + * n (input) (Integer *) scaler + * The order of the matrix A. n >= 0. + + * vecA (input/output) (DoublePrecision **) array, length (nvecsA) + * On entry, the portion of the lower triangular part of the + * symmetric matrix A owned by this processor. + + * vecA[i] points to an array containing the lower triangular + * part of the i-th column of A which is owned by this + * processor, i = 0 to nvecsA. + + * On exit, if *info = 0, the factor L from the Cholesky + * factorization A = L*L^(T). + + * mapA (input) (Integer *) array, length (*n) + * mapA[i] = the id of the processor which owns column i of A, + * i = 0 to *n - 1. + + * iscratch (integer workspace) (Integer *) array, length (2 n + 1) + + * scratch (DoublePrecision workspace) (DoublePrecision *) array, length (n+1) + + * scratch must contain at least bufsiz bytes (see cmbbrf.h) + + + * info (output) (Integer *) scaler + * = 0: successful exit + * < 0: if info = -k, the k-th argument had an illegal value + * > 0: if info = k, 1<= k <= n, the leading minor of order + * k is not positive definite, and the factorization + * could not be completed. + + * ================================================================== + */ +@end example + +@subsection Inverse of Lower Triangular Matrix +@cindex inverse of lower triangular matrix + +The subroutine @b{inverseL} computes the inverse of a lower triangular matrix +in column wrapped form(according to a list). On output the input matrix is +overwritten with its output. + +The C syntax is: + +@cindex C code: inverseL +@example +void inverseL ( msize, col, map, iwork, buffer, info) + Integer *msize, *map, *iwork, *info; + DoublePrecision **col, *buffer; + + /* + This routine computes the inverse of a lower triangular matrix. + On output, the lower triangular matrix is overwritten by its inverse. + The matrix is assume to be column wrapped and distributed according + to the array map. Thus, map[i] = processor id which holds column + i of the matrix. + + Arguments: + + msize = (input) integer, size of the matrix + + col = (input/1-D array of pointers to DoublePrecision numbers) + col[j] -> the address of the j-th vector that this processor owns + + map = (input/integer array) integer array, length n, such that for + the i-th column, + map[i] = real processor id holding this column + + iscratch = (scratch/integer) integer scratch space of size nprocs + + buffer = (scratch) DoublePrecision precision array + + info = (output/integer) + if info == 0 normal + if info == i > 0 then the i-th diagonal element + ( in Fortran notation ) is smaller than + dlamch("s"), the safe inverse limit: overflow + may have occurred. + */ +@end example + +@subsection Matrix Multiplication +@cindex matrix multiplication + +There are several different matrix multiplication routines depending on +how the data is distributed and the shape of the matrix. The Fortran 77 +calling syntax is given in very little detail. Most of the detail and +descriptions of the routines are included with the C calling syntax. + +The Fortran 77 syntax is: + +@cindex F77 code: mxm25 +@example + SUBROUTINE mxm25 ( n1, n2, rowQ, mapQ, m, colW, mapW, colZ, iwork, work) + INTEGER n1, n2, mapQ(*), m, mapW(*), iwork(*) + Double Precision rowQ(*), colW(*), colZ(*), work(*) +@end example + +@cindex F77 code: mxm5x +@example + SUBROUTINE mxm5x( n, rowU, mapU, m, colF, mapF, iscratch, scratch) + Integer n, mapU(*), mapF(*), m, iscratch(*) + Double Precision colF(*), rowU(*), scratch(*) +@end example + +@cindex F77 code: mxm88 +@example + SUBROUTINE mxm88 ( n, colQ, mapQ, m, colW, mapW, iwork, work ) + Integer n, mapQ(*), m, mapW(*), iwork(*) + Double Precision colQ(*), colW(*), work(*) + +C Note that the C routine mxm88 has one more argument, iptr, than the +C Fortran 77 call syntax listed here. +@end example + +The input arguments for the above routines are the same as in the C codes +listed below except that one changes the arguments of type +"1-D array of pointers to DoublePrecision", i.e., +rowQ, colW, etc, to type "1-D array of double precision numbers" and +store the data in +these arrays using the packed storage format described previously. +The C code describes arrays of length n with indices +of 0 to n-1, for fortran usage the indices should be 1 to n. + +The double precision work arrays for the Fortran 77 codes must be somewhat +larger than listed below in the C calling syntax. In particular, let ME, +be the id of a processor, and let nvecsX be the number of entries in array +mapX equal to ME, where X = Q,W,U, or F. Then, on processor ME +the extra memory requirements for the Fortran 77 routines are: + +@itemize @minus +@item MXM25: increase size of work by nvecsQ+nvecsW+nvecsZ +@item MXM5x: increase size of scratch by nvecsU+nvecsF+2 +@item MXM88: increase size of work by nvecsQ+2*nvecsW+3 +@end itemize + +The C syntax is: + +@cindex C code: mxm25 +@example +void mxm25 ( n1, n2, rowQ, mapQ, m, colW, mapW, colZ, iwork, work) + Integer *n1, *n2, *mapQ, *m, *mapW, *iwork; + DoublePrecision **rowQ, **colW, **colZ, *work; + +/************************************************************** + * + * Subroutine mxm25 + * + This subroutine does the matrix multiplication Z <- Q*W + + where matrix Q is a n1 x n2 general matrix in packed storage format, + distributed by rows, + + matrix W is a general n2 x m matrix in packed storage format, + distributed by columns. + + and matrix Z is the n1 x m product Q*W, distributed the same as W. + + In this version we assume that Q and W share the same processors + ( perhaps different data distributions ) + + It is ok to have colZ = colW. However, in this + case each colZ[i]=colW[i] must point to a vector of + length = MAX{ n1, n2 }. + + ARGUMENTS + --------- + In the following: + + INTEGER = "pointer to Integer" + DOUBLE PRECISION = "pointer to DoublePrecision" + + me = this processor's id (= mxmynd_()) + nprocs = number of allocated processors ( = mxnprc_()) + nvecsW = number of entries in mapW equal to me + (= count_list( me, mapW, m )) + nvecsQ = number of entries in mapQ equal to me + (= count_list( me, mapQ, n1 )) + nvecsQ_max = maximum number of entries in mapQ equal to i, + i = 0 to nprocs-1 + (= max over i of count_list( i, mapQ, n1 )) + sDP = sizeof( DoublePrecision ) + + n1 ..... (input) INTEGER + The number of rows in matrix Q + + n2 ..... (input) INTEGER + The number of columns in matrix Q + and the number of rows in matrix W + + rowQ ... (input) array of pointers to DoublePrecision, + length (nvecsQ) + The part of matrix Q owned by this processer stored + in packed format, i.e., rowQ[i] points to the start + of the i-th row of Q + owned by this processor, i = 0 to nvecsQ-1. + + mapQ ... (input) INTEGER array, length (n1) + The i-th row of Q is owned by processor + mapQ[i], i = 0 to n1-1. + + m ...... (input) INTEGER + The number of columns in W. + + colW ... (input) array of pointers to DoublePrecision, + length (nvecsW) + + The part of matrix W owned by this processer stored + in packed format by columns, i.e., colW[i] points + to the first element of the i-th column of W + owned by this processor, i = 0 to nvecsW-1. + + mapW ... (input) INTEGER array, length (m) + The i-th column of W is + owned by processor mapW[i], i = 0 to m-1. + + colZ ... (output) array of pointers to DoublePrecision, + length (nvecsW) + + The result matrix Z = Q * W stored identical to W. + + It is ok to have colZ = colW. However, in this + case each colZ[i]=colW[i] must point to a vector of + length = MAX{ n1, n2 }. + + iwork .. (workspace) INTEGER array, length ( 3 * n1 + 2 * m ) + + work ... (workspace) DOUBLE PRECISION array, + length ( maximum ( n1 + m, (nvecsW + 2 * nvecsQ_max) * n2 ) +*/ +@end example + +@cindex C code: mxm5x +@example +void mxm5x( n, rowU, mapU, m, colF, mapF, iscratch, scratch) + Integer *n, *mapU, *mapF, *m, *iscratch; + DoublePrecision **colF, **rowU, *scratch; + +/************************************************************** + * + * Subroutine mxm5x + * + This subroutine does the matrix multiplication F <- U * F + + where U is a n x n upper trianguler matrix in packed storage format, + and row distributed, + and matrix F is a general n x m matrix distributed by columns. + + ARGUMENTS + --------- + In the following: + + INTEGER = "pointer to Integer" + DOUBLE PRECISION = "pointer to DoublePrecision" + + me = this processor's id (= mxmynd_()) + nprocs = number of allocated processors ( = mxnprc_()) + nvecsU = number of entries in mapU equal to me + (= count_list( me, mapU, n )) + neleU_max = maximum number of elements of U owned by any + processor. + (= max over i of ci_size_( i, n, mapU) ) + nvecsF = number of entries in mapF equal to me + (= count_list( me, mapF, m )) + sDP = sizeof( DoublePrecision ) + + n ...... (input) INTEGER + The number of rows and columns of U, and the number + of rows of F. + + rowU ... (input) array of pointers to DoublePrecision, + length (nvecsU) + The part of matrix U owned by this processer stored + in packed format, i.e., rowU[i] points to the diagonal + element of the i-th row of U + owned by this processor, i = 0 to nvecsU-1. + + mapU ... (input) INTEGER array, length (n) + The i-th row of U is + owned by processor mapU[i], i = 0 to n-1. + + m ...... (input) INTEGER + m is the number of columns in F. + + colF ... (input/output) array of pointers to DoublePrecision, + length (nvecsF) + + On Entry: + The part of matrix F owned by this processer stored + in packed format by columns, i.e., colF[i] points + to the first element of the i-th column of F + owned by this processor, i = 0 to nvecsF-1. + + On Exit: + The result matrix U * F stored in the same manner as + F on entry. + + mapF ... (input) INTEGER array, length (m) + The i-th column of F is + owned by processor mapF[i], i = 0 to m-1. + + iscratch .. (workspace) INTEGER array, length ( 3*n+2*m +1 ) + + scratch.... (workspace) DOUBLE PRECISION array, + length ( maximum ( n+m, mxlbuf_()/sDP + 1, + (nvecsF * n + 2 * neleU_max ) +*/ +@end example + +@cindex C code: mxm88 +@example +void mxm88 ( n, colQ, mapQ, m, colW, mapW, iwork, work, iptr) + Integer *n, *mapQ, *m, *mapW, *iwork; + DoublePrecision **colQ, **colW, *work, **iptr; + +/************************************************************** + * + * Subroutine mxm88 + * + This subroutine does the matrix multiplication W <- Q * W + + where Q is a n x n symmetric matrix in packed storage format, + and row (or equivalently column) distributed, + and matrix W is a general n x m matrix distributed by columns. + + ARGUMENTS + --------- + In the following: + + INTEGER = "pointer to Integer" + DOUBLE PRECISION = "pointer to DoublePrecision" + + me = this processor's id (= mxmynd_()) + nprocs = number of allocated processors ( = mxnprc_()) + nvecsW = number of entries in mapW equal to me + (= count_list( me, mapW, m )) + nvecsQ = number of entries in mapQ equal to me + (= count_list( me, mapQ, n )) + sDP = sizeof( DoublePrecision ) + + n ...... (input) INTEGER + n is the dimension of the symmetric matrix Q + + colQ ... (input) array of pointers to DoublePrecision, + length (nvecsQ) + The part of matrix Q owned by this processer stored + in packed format, i.e., colQ[i] points to the diagonal + element of the i-th column (or equivalently row) of Q + owned by this processor, i = 0 to nvecsQ-1. + + mapQ ... (input) INTEGER array, length (n) + The i-th column (or equivalently row) of Q is + owned by processor mapQ[i], i = 0 to n-1. + + m ...... (input) INTEGER + m is the number of columns in W. + + colW ... (input/output) array of pointers to DoublePrecision, + length (nvecsW) + + On Entry: + The part of matrix W owned by this processer stored + in packed format by columns, i.e., colW[i] points + to the first element of the i-th column of W + owned by this processor, i = 0 to nvecsW-1. + + On Exit: + The result matrix Q * W stored in the same manner as + W on entry. + + mapW ... (input) INTEGER array, length (m) + The i-th column of W is + owned by processor mapW[i], i = 0 to m-1. + + + iwork .. (workspace) INTEGER array, length ( 2*(n+m)+nvecsW+nvecsQ ) + + work ... (workspace) DOUBLE PRECISION array, + length ( maximum ( (nvecsW+1)*n, mxlbuf_()/sDP + 1 ) + + iptr ... (workspace ) array of pointers to DoublePrecision, + length (nvecsW) + +*/ +@end example + +@subsection TRED2: Householder reduction of a symmetric matrix to tridiagonal form +@cindex tred2 + +Let @b{A} be a symmetric matrix stored in packed. Then subroutine TRED2 +computes the Householder transformation matrix Q and the tridiagonal + matrix @b{T} such that +@tex +$ +{\bf A} = {\bf Q T Q^{T} } +$ +@end tex + +This code originates from Shirish Chinchalkar. We have modified it to suit +our purpose. We are responsible for introducing any bugs or errors. + +@cindex C code: tred2 +@example +int tred2 (n, vecA, mapA, Q, mapQ, diag, upperdiag, iwork, work ) + double **vecA, /* matrix to be reduced */ + **Q, /* Householder matrix */ + *diag, /* diagonal elements of tri-diagonal matrix */ + *upperdiag, /* upper diagonal elements of tri-diagonal matrix */ + *work; /* Householder vector (temp space of size n doubles) */ + + int *n, /* problem size */ + *mapA, + *mapQ, + *iwork; /* integer scratch work space */ + + /* + + TRED2 : reduction of a real symmetric matrix to tri-diagonal form + Uses Householder reductions. + + INPUT: + n -> integer , matrix size. + + **A -> (1-D array of pointers to doubles) input matrix to be reduced. + + mapA -> (integer array/ input) integer array of length n + distribution the + + **Q -> (1-D array of pointers to doubles) Householder matrix to be stored + in packed storage format as discussed in section 3.2. + currently assumes that mapA[i] = mapQ[i] for all i + + mapQ -> (integer array/ input) integer array of length n + distribution the same as mapA + + OUTPUT: + + diag[0:n-1] -> diagonal elements of the tri-diagonal matrix + obtained from A + upperdiag[1:n-1] -> upper diagonal elements of the tri-diagonal matrix + obtained from A. upperdiag[0] is set to 0.0 and + upperdiag[1] to upperdiag[n-1] contains the desired + result + + **Q -> Householder matrix ( generated by Householder reflections) + distributed by rows(or columns) in a wrap fashion (compact) + same distribution as mapA + + mapQ (integer array of length n) current returns a copy of mapA, + same distribution as matrixA + + */ +@end example + +@subsection PSTEBZ eigenvalues of real symmetric tridiagonal matrix +@cindex pstebz + +Given a real symmetric tridiagonal matrix @b{T}. The subroutine +@b{PSTEBZ} computes the specified eigenvalues of @b{T} by bisection +using Sturm sequence. The syntax used is not quit that of current LAPACK dstebz +( notice that the e-array is different ). + +@cindex F77 code: PSTEBZ +@example + subroutine pstebz( job, n, lb, ub, jjjlb, jjjub, abstol, d, e, + $ mapZ, neigval, nsplit, eval, iblock, isplit, + $ work, iwork, info) + + Integer job, n, jjjlb, jjjub, mapZ(*), neigval, nsplit, + $ iblock(*), isplit(*), iwork(*), info + Double Precision lb, ub, abstol, d(*), e(*), eval(*), work(*) +c +c Arguments are the same as for the C call sequence, but any +c reference to "pointer to data type" should be interpreted as +c "array of data type". Also, C routine indexing "from 0 to k-1" should +c be interpreted as indexing "from 1 to k" in fortran. +c +@end example +@cindex C code: pstebz +@example +void pstebz_( job, n, lb, ub, jjjlb, jjjub, abstol, d, e, mapZ, neigval, + nsplit, eval, iblock, isplit, work, iwork, info) + + Integer *job, *n, *jjjlb, *jjjub, *mapZ, *neigval, *nsplit, + *iblock, *isplit, *iwork, *info; + DoublePrecision *lb, *ub, *abstol, *d, *e, *eval, *work; + +/* + * Parallel version of LAPACK's DSTEBZ. + + * This routine is directly callable from both FORTRAN and C. + * The documentation below always uses FORTRAN array indexing, + * i.e., 1 to N, rather then C array indexing, i.e., 0 to N-1. + * This should be kept in mind when calling this routine from C. + * Also when calling this routine from C + * INTEGER (array) means "pointer to Integer" and + * DOUBLE PREICISION (array) means "pointer to DoublePrecision" + + + * Purpose + * ======= + + * PSTEBZ computes the eigenvalues of a symmetric tridiagonal + * matrix T. The user may ask for all eigenvalues, all eigenvalues + * in the half-open interval (LB, UB], or the JJJLB-th through JJJUB-th + * eigenvalues. + + * To avoid overflow, the matrix must be scaled so that its + * largest element is no greater than overflow**(1/2) * + * underflow**(1/4) in absolute value, and for greatest + * accuracy, it should not be much smaller than that. + + * See W. Kahan "Accurate Eigenvalues of a Symmetric Tridiagonal + * Matrix", Report CS41, Computer Science Dept., Stanford + * University, July 21, 1966. + + * Arguments + * ========= + + + * JOB (input) INTEGER + * = 1 : ("All") all eigenvalues will be found. + * = 2 : ("Value") all eigenvalues in the half-open interval + * (LB, UB] will be found. + * = 3 : ("Index") the JJJLB-th through JJJUB-th eigenvalues (of the + * entire matrix) will be found. + + * N (input) INTEGER + * The order of the tridiagonal matrix T. N >= 0. + + * LB (input) DOUBLE PRECISION + * UB (input) DOUBLE PRECISION + * If JOB=2, the lower and upper bounds of the interval to + * be searched for eigenvalues. Eigenvalues less than or equal + * to LB, or greater than UB, will not be returned. LB < UB. + * Not referenced if JOB = 1 or 3. + + * JJJLB (input) INTEGER + * JJJUB (input) INTEGER + * If JOB=3, the indices (in ascending order) of the + * smallest and largest eigenvalues to be returned. + * 1 <= JJJLB <= JJJUB <= N, if N > 0. + * Not referenced if JOB = 1 or 2. + + * ABSTOL (input) DOUBLE PRECISION + * The absolute tolerance for the eigenvalues. An eigenvalue + * (or cluster) is considered to be located if it has been + * determined to lie in an interval whose width is ABSTOL or + * less. If ABSTOL is less than or equal to zero, then ULP*|T| + * will be used, where |T| means the 1-norm of T. + + * Eigenvalues will be computed most accurately when ABSTOL is + * set to twice the underflow threshold 2*DLAMCH('S'), not zero. + + * D (input) DOUBLE PRECISION array, dimension (N) + * The n diagonal elements of the tridiagonal matrix T. + + * E (input) DOUBLE PRECISION array, dimension (N) + * The first element of E, E(1), is junk, the rest of E, E(2:N), + * contains the (n-1) off-diagonal elements of the tridiagonal + * matrix T. + + * MAPZ (input) INTEGER array, dimension (N) + * A list of the ids of the processors which are to participate + * in the eigenvalue computation. + + * NEIGVAL (output) INTEGER + * The actual number of eigenvalues found. 0 <= NEIGVAL <= N. + + * NSPLIT (output) INTEGER + * The number of diagonal blocks in the matrix T. + * 1 <= NSPLIT <= N. + + * EVAL (output) DOUBLE PRECISION array, dimension (N) + * On exit, the first NEIGVAL elements of EVAL will contain the + * eigenvalues. (PSTEBZ may use the remaining N-NEIGVAL elements as + * workspace.) + * The eigenvalues will be grouped by split-off block (see IBLOCK, + * ISPLIT) and ordered from smallest to largest within the block. + + * IBLOCK (output) INTEGER array, dimension (N) + * At each row/column j where E(j) is zero or small, the + * matrix T is considered to split into a block diagonal + * matrix. On exit, if INFO = 0, IBLOCK(i) specifies to which + * block (from 1 to the number of blocks) the eigenvalue EVAL(i) + * belongs. (DSTEBZ may use the remaining N-NEIGVAL elements as + * workspace.) + + * ISPLIT (output) INTEGER array, dimension (N) + * The splitting points, at which T breaks up into submatrices. + * The first submatrix consists of rows/columns 1 to ISPLIT(1), + * the second of rows/columns ISPLIT(1)+1 through ISPLIT(2), + * etc., and the NSPLIT-th consists of rows/columns + * ISPLIT(NSPLIT-1)+1 through ISPLIT(NSPLIT)=N. + * (Only the first NSPLIT elements will actually be used, but + * since the user cannot know a priori what value NSPLIT will + * have, N words must be reserved for ISPLIT.) + + * WORK (workspace) DOUBLE PRECISION array, dimension ( ) + + * IWORK (workspace) INTEGER array, dimension ( ) + + * INFO (output) INTEGER + + * PSTEBZ attempts to return the same INFO on all processors in MAPZ. + * Currently, however, if the input data is invalid, -50 < INFO < 0, + * then INFO will be different on different processors. + + * = 0: successful exit + + * < 0 & + * > -50: if INFO = -i, the i-th argument had an illegal value + + * = -51: Then the input data was not the same on all processors in MAPZ + + * > 0: some or all of the eigenvalues failed to converge or + * were not computed, or they were computed incorrectly: + + * =1: routine DSTEBZ3 returned a non-zero info. Meaning + * that on one or more processors some or all of the + * eigenvalues failed to converge or were not computed + * In this case the processor with a non-zero info from + * DSETBZ3 prints and error message to stderr. + + * =2: NSPLIT and/or ISPLIT were not the same on all processors + + * =3: Relative processor i computed an eigenvalue larger than + * the smallest eigenvalue computed by relative processor i+1 + * for some i. This should not occur using the current algorithms. + + * =4: The number of eigenvalues found in a block of T is bigger + * then the dimension of the block. + + + * In theory INFO = 2, 3, or 4 should never occur. If they do occur + * then DSTEBZ3 failed to correctly compute the requested eigenvalues. + + * Note that DSTEBZ3 is a modification of LAPACK's DSTEBZ. The + * modifications had to be made to avoid gettings INFOs like 3 and 4. + + */ +@end example + +@subsection PSTEIN: eigenvectors of real symmetric tridiagonal matrix +@cindex pstein +Given a real symmetric tridiagonal matrix @b{T} and some of its +eigenvalues. The subroutine @b{PSTEBZ} computes the specified +eigenvectors of @b{T}. The syntax used is not quit that of current +LAPACK dstein ( notice that the e-array is different ). + +@cindex C code: pstein +@example +void pstein ( n, dd, ee, meigval, eval, iblock, nsplit, isplit, + mapZ, vecZ, ddwork, iiwork, ppiwork, info ) + + Integer *n, *meigval, *iblock, *nsplit, *isplit, *mapZ, + *iiwork, *info, **ppiwork; + DoublePrecision *dd, *ee, *eval, **vecZ, *ddwork; + + /* + + * Driver to compute eigenvectors of a symmetric tridiagonal matrix. + * Basically a parallel version of LAPACK's DSTEIN. + + * n ......... The dimension of the matrix. + + * dd ........ The diagonal of the matrix. + + * ee ........ The off-diagonal of the matrix. ee[0] is junk, the + * actual off-diagonal starts at ee[1]. + + * meigval ... (input) Integer + * The number of eigenvalues found + + * eval ...... (input) DoublePrecision array, length (neigval) + * The actual eigenvalues. Sorted by split of block, + * and within a block sorted by value. + + * iblock .... (input) Integer array, length (neigval) + * Array from pstebz. + + * nsplit .... (input) Integer + * The number of split points in the tridiagonal matrix. + * From pstebz. + + * isplit .... (input) Integer array, length (nsplit) + * Array from pstebz. + + * mapZ (input/output) INTEGER array, dimension (meigval) + * On entry: + + * mapZ(i) = the id of a processor which has room for the + * i-th eigenvector, i = 0 to meigval-1 + * On exit: + * mapZ(i) = the id of the processor which actually owns the i-th + * eigenvector, i = 0 to meigval-1. + + * The value of mapZ on exit may be different then on entry. + + * vecZ (output) array of pointers to DoublePrecision (DoublePrecision **) + * dimension ( nvecsZ ) + * On entry: + * vecZ[i], i = 0 to nvecsZ-1, should point to an array of length n. + + * On exit: + + * vecZ[i], i = 0 to nvecsZ-1, points to the i-th eigenvector + * (as determined by the exit values in mapZ) owned by this + * processor. + + * The eigenvectors are normalized such that: Z'* Z = I. + + + * ddwork .... (workspace) DoublePrecision array + * iiwork .... (workspace) Integer array, + * ppiwork ... (workspace) array of pointers to Integer, + + + * INFO ... (output) INTEGER + + * PSTEIN attempts to return the same INFO on all processors in MAPZ. + * Currently, however, if the input data is invalid, -50 < INFO < 0, + * then INFO will be different on different processors. + + * = 0: successful exit + + * -50 <= INFO < 0: + * Then the (-INFO)-th argument had an illegal value + + * = -51: Then the input data was not the same on all processors in MAPZ + + * 0 < INFO <= MEIGVAL: + * Then the INFO-th eigenvector failed to converge, but all + * lower numbered eigenvectors did converge. + + * N < INFO: + * Then the residual, + * res == ( max_i |T z_i-lamba_i z_i | /( eps |T|) ), + * for the tridiagonal eigenproblem was excessively large. + * In particular, INFO = N + (Integer) log10( res ) + */ +@end example + +@subsection Residual and Orthogonality checks +@cindex residual and orthogonality checks + +This section describes routines for computing residuals for the various +eigenproblems, and for testing the orthogonality of computed eigenvectors. +The Fortran 77 +calling syntax is given in very little detail. Most of the detail and +descriptions of the routines are included with the C calling syntax. + +The Fortran 77 syntax is: + +@cindex F77 code: tresid +@example + SUBROUTINE tresid( n, m, d, e, colZ, mapZ, eval, iwork, work, res, info) + Integer n, m, mapZ(*), iwork(*), info + DoublePrecision d(*), e(*), colZ(*), eval(*), work(*), res +@end example + +@cindex F77 code: resid +@example + SUBROUTINE resid( n, colA, mapA, m, colZ, mapZ, eval, iwork, work, + res, info) + Integer n, mapA(*), m, mapZ(*), iwork(*), info + DoublePrecision colA(*), colZ(*), eval(*), work(*), res + +C Note that the C routine resid has one more argument, ibuffptr, than the +C Fortran 77 call syntax listed here. +@end example + +@cindex F77 code: residual +@example + SUBROUTINE residual( n, colA, mapA, colB, mapB, m, colZ, mapZ, eval, + iwork, work, res, info) + Integer n, mapA(*), mapB(*), m, mapZ(*), iwork(*), info + DoublePrecision colA(*), colB(*), colZ(*), eval(*), work(*), res + +C Note that the C routine residual has one more argument, ibuffptr, than the +C Fortran 77 call syntax listed here. +@end example + +@cindex F77 code: ortho +@example + SUBROUTINE ortho( n, m, colZ, mapZ, iwork, work, ort, info) + Integer n, m, mapZ(*), iwork(*), info + DoublePrecision colZ(*), work(*), ort + +C Note that the C routine ortho has one more argument, ibuffptr, than the +C Fortran 77 call syntax listed here. +@end example + +@cindex F77 code: bortho +@example + SUBROUTINE bortho( n, colB, mapB, m, colZ, mapZ, iwork, work, ort, info) + Integer n, mapB(*), m, mapZ(*), iwork(*), info + DoublePrecision colB(*), colZ(*), work(*), ort + +C Note that the C routine bortho has one more argument, ibuffptr, than the +C Fortran 77 call syntax listed here. +@end example + +The input arguments for the above routines are the same as in the C codes +listed below except that one changes the arguments of type +"1-D array of pointers to DoublePrecision", i.e., +rowQ, colW, etc, to type "1-D array of double precision numbers" and +store the data in +these arrays using the packed storage format described previously. +The C code describes arrays of length n with indices +of 0 to n-1, for fortran usage the indices should be 1 to n. + +The work arrays for the Fortran 77 codes must be somewhat +larger than listed below in the C calling syntax. In particular, let ME, +be the +id of a processor, and let nvecsX be the number of entries in array +mapX equal to ME, where X = Q,W,U, or F. Then, on processor ME +the extra memory requirements for the Fortran 77 routines are: +@itemize @minus +@item TRESID: increase size of work by nvecsZ+1 +@item RESID: increase size of work by nvecsA+3*nvecsZ+4 +@item RESIDUAL: increase size of work by nvecsA+nvecsB+4*nvecsZ+6 +@item ORTHO: increase size of work by 2*nvecsZ+2 +@item BORTHO: increase size of work by nvecsB+4*nvecsZ+5 +@end itemize + + +The C syntax is: + +@cindex C code: tresid +@example +void tresid( n, m, d, e, colZ, mapZ, eval, iwork, work, res, info) + Integer *n, *m, *mapZ, *iwork, *info; + DoublePrecision *d, *e, **colZ, *eval, *work, *res; + +/* + this subroutine computes the residual + + res = max_{i} | T z_{i} - \lambda_{i} z_{i} |/( | T | * ulp ) + + where T is an n-by-n tridiagonal matrix, + ( \lambda_{i} , z_{i} ) is a standard eigen-pair, and + ULP = (machine precision) * (machine base) + + |T| is the 1-norm of T + |T z_{i} .... | is the infinity-norm + res is reasonable if it is of order about 50 or less. + + Arguments + --------- + In the following: + + INTEGER = "pointer to Integer" + DOUBLE PRECISION = "pointer to DoublePrecision" + + me = this processor's id (= mxmynd_()) + nprocs = number of allocated processors ( = mxnprc_()) + nvecsZ = number of entries in mapZ equal to me + (= count_list( me, mapZ, n )) + sDP = sizeof( DoublePrecision ) + + + n....... (input) INTEGER + dimension of the matrix T + + m....... (input) INTEGER + number of eigenvalues/eigenvectors + + d....... (input) DOUBLE PRECISION array, length (n) + diagonal of T + + e....... (input) DOUBLE PRECISION array, length (n) + e[0] = junk, + e[1:n-1] = sub-diagonal of T + = super-diagonal of T + + colZ ... (input) array of pointers to DoublePrecision, + length (nvecsZ) + The part of matrix Z owned by this processer, stored + in packed format, i.e., colZ[i] points to the start + of the i-th column of matrix Z owned by this + processor, i = 0 to nvecsZ-1. + + mapZ ... (input) INTEGER array, length (m) + The i-th column of matrix Z is owned by processor + mapZ[i], i = 0 to m-1. + + eval.... (input) DOUBLE PRECISION array, length (m) + the eigenvalues + + iwork... (workspace) INTEGER array, length(m) + + work.... (workspace) DOUBLE PRECISION array, + length( mxlbuf_() / sDP + 1 ) + + res..... (output) INTEGER + the residual described above. + + info.... (output) INTEGER + = 0, not currently used +*/ +@end example + +@cindex C code: resid +@example +void resid( n, colA, mapA, m, colZ, mapZ, eval, ibuffptr, iwork, work, + res, info) + Integer *n, *mapA, *m, *mapZ, *iwork, *info; + DoublePrecision **colA, **colZ, *eval, **ibuffptr, *work, *res; + +/* + this subroutine computes the residual + + res = max_{i} | A z_{i} - \lambda_{i} z_{i} |/( | A | * ulp ) + + where + A is an n-by-n symmetric matrix, in packed storage format, + column (or equivalently row) distributed + + (lambda_i, z_i) is a standard eigen-pair of A and + Z is an n-by-m matrix of eigenvectors, in packed storage format, + column distributed + + ULP = (machine precision) * (machine base) + + |A z_{i} ... | is the infinity-norm, + |A| is the 1-norm of A, + res is reasonable if it is of order about 50 or less. + + Arguments + --------- + In the following: + + INTEGER = "pointer to Integer" + DOUBLE PRECISION = "pointer to DoublePrecision" + + me = this processor's id (= mxmynd_()) + nprocs = number of allocated processors ( = mxnprc_()) + nvecsA = number of entries in mapA equal to me + (= count_list( me, mapA, n )) + nvecsZ = number of entries in mapZ equal to me + (= count_list( me, mapZ, m )) + sDP = sizeof( DoublePrecision ) + + + n....... (input) INTEGER + dimension of the matrix A + + colA ... (input) array of pointers to DoublePrecision, + length (nvecsA) + The part of matrix A owned by this processer stored + in packed format, i.e., colA[i] points to the diagonal + element of the i-th column (or equivalently row) of A + owned by this processor, i = 0 to nvecsA-1. + + mapA ... (input) INTEGER array, length (n) + The i-th column (or equivalently row) of A is + owned by processor mapA[i], i = 0 to n-1. + + m....... (input) INTEGER + number of columns of Z, i.e. # of eigenvalues/eigenvectors + + colZ ... (input) array of pointers to DoublePrecision, + length (nvecsZ) + The part of matrix Z owned by this processer, stored + in packed format, i.e., colZ[i] points to the start + of the i-th column of matrix Z owned by this + processor, i = 0 to nvecsZ-1. + + mapZ ... (input) INTEGER array, length (m) + The i-th column of matrix Z is owned by processor + mapZ[i], i = 0 to m-1. + + eval.... (input) DOUBLE PRECISION array, length (m) + the eigenvalues + + ibuffptr (workspace) array of pointers to DoublePrecision, + length (2 * nvecsZ + 1) + + iwork... (workspace) INTEGER array, + length( m + maximum( nprocs, n+nvecsA, i_mxm88 )) + where i_mxm88 = 2*(n+m)+nvecsA+nvecsZ + + work.... (workspace) DOUBLE PRECISION array, + length( nvecsZ * n + maximum( d_mxm88, + n + 1 + mxlbuf_() / sDP + 1 ) + where d_mxm88 = maximum ( (nvecsZ+1)*n, + mxlbuf_()/sDP + 1 ) + + res..... (output) DOUBLE PRECISION + the residual described above. + + info.... (output) INTEGER + = 0, not currently used + + */ +@end example + +@cindex C code: residual +@example +void residual( n, colA, mapA, colB, mapB, m, colZ, mapZ, eval, + ibuffptr, iwork, work, res, info) + Integer *n, *mapA, *mapB, *m, *mapZ, *iwork, *info; + DoublePrecision **colA, **colB, **colZ, *eval, **ibuffptr, *work, *res; + +/* + + This subroutine computes the residual + + res = max_{i} | A z_{i} - \lambda_{i} B z_{i} |/( | A | * ulp ) + + where + + A is an n-by-n symmetric matrix, in packed storage format, + column (or equivalently row) distributed + + B is an n-by-n symmetric matrix, in packed storage format, + column (or equivalently row) distributed + + (lambda_i, z_i) is a generalized eigen-pair and + Z is an n-by-m matrix of eigenvectors, in packed storage format, + column distributed + + ULP = (machine precision) * (machine base) + + |A z_{i} ... | is the infinity-norm, + |A| is the 1-norm of A, + + res is reasonable if it is of order about 50 or less. + + Arguments + --------- + In the following: + + INTEGER = "pointer to Integer" + DOUBLE PRECISION = "pointer to DoublePrecision" + + me = this processor's id (= mxmynd_()) + nprocs = number of allocated processors ( = mxnprc_()) + nvecsA = number of entries in mapA equal to me + (= count_list( me, mapA, n )) + nvecsB = number of entries in mapB equal to me + (= count_list( me, mapB, n )) + nvecsZ = number of entries in mapZ equal to me + (= count_list( me, mapZ, m )) + sDP = sizeof( DoublePrecision ) + + + n....... (input) INTEGER + size of the symmetric matrices A and B, + and the number of rows in Z. + + colA ... (input) array of pointers to DoublePrecision, + length (nvecsA) + The part of matrix A owned by this processer stored + in packed format, i.e., colA[i] points to the diagonal + element of the i-th column (or equivalently row) of A + owned by this processor, i = 0 to nvecsA-1. + + mapA ... (input) INTEGER array, length (n) + The i-th column (or equivalently row) of A is + owned by processor mapA[i], i = 0 to n-1. + + colB ... (input) array of pointers to DoublePrecision, + length (nvecsB) + The part of matrix B owned by this processer stored + in packed format, i.e., colB[i] points to the diagonal + element of the i-th column (or equivalently row) of B + owned by this processor, i = 0 to nvecsB-1. + + mapB ... (input) INTEGER array, length (n) + The i-th column (or equivalently row) of B is + owned by processor mapB[i], i = 0 to n-1. + + m....... (input) INTEGER + number of columns of Z, i.e., # of eigenvalues/eigenvectors + + colZ ... (input) array of pointers to DoublePrecision, + length (nvecsZ) + The part of matrix Z owned by this processer, stored + in packed format, i.e., colZ[i] points to the start + of the i-th column of matrix Z owned by this + processor, i = 0 to nvecsZ-1. + + mapZ ... (input) INTEGER array, length (m) + The i-th column of matrix Z is owned by processor + mapZ[i], i = 0 to m-1. + + eval.... (input) DOUBLE PRECISION array, length (m) + the eigenvalues + + ibuffptr (workspace) array of pointers to DoublePrecision, + length (3 * nvecsZ + 3) + + iwork... (workspace) INTEGER array, + length( m + nvecsA+nvecsB+nvecsZ+ + MAX( i_mxm88, nprocs, nvecsA + n ) + where i_mxm88 = 2*(n+m)+nvecsA+nvecsZ+nvecsB + + work.... (workspace) DOUBLE PRECISION array, + length( 2*nvecsZ * n + maximum( d_mxm88, + n + 1 + mxlbuf_() / sDP + 1 ) + where d_mxm88 = maximum ( (nvecsZ+1)*n, + mxlbuf_()/sDP + 1 ) + + res..... (output) INTEGER + the residual described above. + + info.... (output) INTEGER + = 0, not currently used + + */ +@end example + +@cindex C code: ortho +@example +void ortho( n, m, colZ, mapZ, ibuffptr, iwork, work, ort, info) + Integer *n, *m, *mapZ, *iwork, *info; + DoublePrecision **colZ, **ibuffptr, *work, *ort; + +/* + + This subroutine computes the infinity-norm measure: + + ort = max_i | (Z^t.Z)_i - I_i | / ULP, + + for the standard symmetric eigensystem problem where + + Z is N-by-M + I is M-by-M. + Z_i is an eigenvector, + (Z^t.Z)_i is the i-th column of Z^t.Z + I_i is the i-th column of the m-by-m identity matrix + ULP = (machine precision) * (machine base) + |.| is the infinity-norm. + + res is reasonable if it is of order about 50 or less. + + + MUST have M <= N. If M > N then program exits. + This is not a limitation of this subroutine as M > N + implies the columns of Z are linearly dependent, which + implies "ort" will always be large in this case. + + Arguments + --------- + In the following: + + INTEGER = "pointer to Integer" + DOUBLE PRECISION = "pointer to DoublePrecision" + + me = this processor's id (= mxmynd_()) + nprocs = number of allocated processors ( = mxnprc_()) + nvecsZ = number of entries in mapZ equal to me + (= count_list( me, mapZ, m )) + nvecsZ_max = maximum number of entries in mapZ equal to i, + i = 0 to nprocs-1 + (= max over i of count_list( i, mapZ, m )) + sDP = sizeof( DoublePrecision ) + + + n....... (input) INTEGER + Number of rows in Z + + m....... (input) INTEGER + number of columns in Z (i.e., # of + eigenvalues/eigenvectors). + Must have m <= n. + + colZ ... (input) array of pointers to DoublePrecision, + length (nvecsZ) + The part of matrix Z owned by this processer, stored + in packed format, i.e., colZ[i] points to the start + of the i-th column of matrix Z owned by this + processor, i = 0 to nvecsZ-1. + + mapZ ... (input) INTEGER array, length (m) + The i-th column of matrix Z is owned by processor + mapZ[i], i = 0 to m-1. + + ibuffptr (workspace) array of pointers to DoublePrecision, + length(nvecsZ) + + iwork... (workspace) INTEGER array, length( 7 * m ) + + work.... (workspace) DOUBLE PRECISION array, + length( nvecsZ * n + maximum( d_mxm25, + mxlbuf_() / sDP + 1 ) + where d_mxm25 = maximum ( 2*m, + (nvecsZ + 2*nvecsZ_max)*n ) + + ort..... (output) INTEGER + the residual described above. + + info.... (output) INTEGER + = 0, not currently used + + */ +@end example + +@cindex C code: b_ortho +@example +void b_ortho ( n, colB, mapB, m, colZ, mapZ, ibuffptr, iwork, work, ort, info) + Integer *n, *mapB, *m, *mapZ, *iwork, *info; + DoublePrecision **colB, **colZ, **ibuffptr, *work, *ort; + +/* + This subroutine computes the infinity-norm measure: + + ort = max_i | (Z^t.B.Z)_i - I_i | / ULP, + + for the generalized symmetric eigensystem problem where + + Z is N-by-M and distributed by columns + B is N-by-N symmetric and in packed storage + I is M-by-M. + Z_i is an eigenvector, + (Z^t.B.Z)_i is the i-th column of Z^t.B.Z + I_i is the i-th column of the m-by-m identity matrix + ULP = (machine precision) * (machine base) + |.| is the infinity-norm. + + res is reasonable if it is of order about 50 or less. + + MUST have M <= N. If M > N then program exits. + This is not a limitation of this subroutine as M > N + implies the columns of Z are linearly dependent, which + implies "ort" will always be large in this case. + + Arguments + --------- + In the following: + + INTEGER = "pointer to Integer" + DOUBLE PRECISION = "pointer to DoublePrecision" + + me = this processor's id (= mxmynd_()) + nprocs = number of allocated processors ( = mxnprc_()) + nvecsZ = number of entries in mapZ equal to me + (= count_list( me, mapZ, n )) + nvecsZ_max = maximum number of entries in mapZ equal to i, + i = 0 to nprocs-1 + (= max over i of count_list( i, mapZ, n )) + sDP = sizeof( DoublePrecision ) + + + n....... (input) INTEGER + Number of rows and columns in B, and + the number of rows in Z + + colB ... (input) array of pointers to DoublePrecision, + length (nvecsB) + The part of matrix B owned by this processer stored + in packed format, i.e., colB[i] points to the diagonal + element of the i-th column (or equivalently row) of B + owned by this processor, i = 0 to nvecsB-1. + + mapB ... (input) INTEGER array, length (n) + The i-th column (or equivalently row) of B is + owned by processor mapB[i], i = 0 to n-1. + + m....... (input) INTEGER + number of columns in Z (i.e., # of + eigenvalues/eigenvectors). + Must have m <= n. + + colZ ... (input) array of pointers to DoublePrecision, + length (nvecsZ) + The part of matrix Z owned by this processer, stored + in packed format, i.e., colZ[i] points to the start + of the i-th column of matrix Z owned by this + processor, i = 0 to nvecsZ-1. + + mapZ ... (input) INTEGER array, length (m) + The i-th column of matrix Z is owned by processor + mapZ[i], i = 0 to m-1. + + ibuffptr (workspace) array of pointers to DoublePrecision, + length( 3*nvecsZ + 1) + + iwork... (workspace) INTEGER array, + length( n+m + MAX{nprocs, 3*n+2*m+nvecsB+nvecsZ } + + work.... (workspace) DOUBLE PRECISION array, + length( nvecsZ * (n+m) + maximum( d_mxm25, d_mxm88, + mxlbuf_() / sDP + 1 ) + where d_mxm25 = maximum( n+m, + (nvecsZ + 2*nvecsZ_max)*n ) + d_mxm88 = maximum ( (nvecsZ+1)*n, + mxlbuf_()/sDP + 1 ) + + ort..... (output) INTEGER + the residual described above. + + info.... (output) INTEGER + = 0, not currently used + */ +@end example + + +@node Utilities +@chapter Utilites + +PeIGS has a few utilites that may assist you in allocating +scratch space, find array index of matrix elements stored in 1-D arrays. + +@section FMEMREQ and memreq_: Scratch Memory Size + +Since scratch space may vary depending on data distribution of the matrices, +PeIGS provides a subroutine @b{FMEMREQ} and @b{memreq_} for determining +on each processor the amount of scratch storage space that is required to +complete the computation safely. + +Currently, @b{FMEMREQ} and @b{memreq_} only provide the scratch memory space +requirment information for the general, the standard, and the tridiagonal +symmetric eigensystem drivers (i.e., the level I routines). + +The F77 calling syntax for FMEMREQ is: + +@cindex F77 code: FMEMREQ +@example + subroutine FMEMREQ ( type, n, mapA, mapB, mapZ, isize, + $ rsize, ptrsize, iwork) + integer type, n, isize, rsize, ptrsize + integer mapA(*), mapB(*), mapZ(*), iwork(*) +c +c input: +c ------ +c type (input/integer) +c return memory requirements for: +c = 0 the generalized eigensystem problem (pdspgvx or pdspgv ) +c = 1 the standard eigensystem problem (pdspevx or pdspev ) +c = 2 the tri-diagonal standard eigensystem problem (pdsptri ) + +c n: size of the A and B matrices + +c mapA : integer array of size n; +c mapA[i], 0< i <= n, is the processor holding this vector + +c mapB : integer array of size n; +c mapB[i], 0< i <= n, is the processor holding this vector +c not used unless type = 0. + +c mapZ : integer array of size n +c mapZ[i], 0< i <= n, is the processor holding this vector + +c output: + +c isize = size of integer workspace required +c rsize = size of Double precision workspace required +c ptr_size = size of secondary Double precision workspace required +c this will be converted to an array of +c "pointers to double precision" +c +c iscratch ... integer scratch space of length 3*n +@end example + +The C calling syntax for @b{memreq_} is: + +@cindex C code: memreq_ +@example +void memreq_(type, n, mapA, mapB, mapZ, isize, rsize, ptr_size, iscratch ) + Integer *type, *n, *mapA, *mapB, *mapZ, *isize, *rsize, *ptr_size, *iscratch; + +/* + this subroutine computes the memory requirements for this processor to + safely setup the eigensystem problem. On output, isize, risize, and + ptr_size + are the sizes ( in the respective data types ) of the data needed + by the eigensystem + program. It performs the basic error checks and assumes that the user has + input the correct information into type, n, mapA, mapB, mapZ + + input: + memory for + + *type = 0 the generalized eigensystem problem (pdspgvx or pdspgv ) + = 1 the standard eigensystem problem (pdspevx or pdspev ) + = 2 the tri-diagonal standard eigensystem problem (pdsptri ) + + n: size of the matrix + + mapA : integer array of size n; + mapA[i], 0<= i < n, is the processor holding this vector + + mapB : integer array of size n; + mapB[i], 0<= i < n, is the processor holding this vector + not used unless type = 0 + + mapZ : integer array of size n + mapZ[i], 0<= i < n, is the processor holding this vector + + output: + + isize = size of integer workspace required + rsize = size of Double precision workspace required + ptr_size= size of array of "pointer to DoublePrecision" workspace + + iscratch ... integer scratch space of length 3*n + + at this point one can allocate the required memory using C + or using off-sets from Fortran arrays +*/ +@end example + +@section General Utilities + +There are 3 general utilities that may be of use. +In F77: @b{CI_ENTRY}, @b{CI_SIZE}, @b{FIL_MAPVEC}. In C, @b{ci_entry}, +@b{ci_size_}, and @b{fil_mapvec_}. + +Their use is listed below for the fortran version. The analogous description +applies to the C version. + +@itemize @minus +@item CI_ENTRY :returns index a(i,j) in Fortran for a 1-D data array + storing the lower triangular part of a + symmetric matrix + +@item CI_SIZE: returns the total memory required + for "standard" column + wrapping of a symmetric matrix + +@item FIL_MAPVEC: from map construct a correspondance + mapvec: the real column/row index that the matrix + on this processor owns +@end itemize + +@subsection CI_ENTRY and ci_entry_ + + +@cindex F77 code: CI_ENTRY +@example + integer function ci_entry (me, n, i, j, map) + integer me, n, i, j, map(*) +c +c PeIGS utility routine +c +c this routine returns the F77 index of the a(i,j) +c for a symmetric matrix with i >= j +c on processor me stored using a 1-D array +c +c if (processor = me) +c doesn't own this element -1 is returned +c +c Argument: +c +c me = (input/integer) processor id +c +c n = (input/integer) dimension of the matrix +c +c i = (input/integer) the row index of the element a[j][i] +c +c j = (input/integer) the column index of the element a[j][i] +c +c map = (input/integer array ) integer array of length n +c map[j] = the processor id holding column j +c +@end example +@cindex C code: ci_entry +@example +int ci_entry (me, n, i, j, map) + int *me, *n, *i, *j, *map; + /* + PeIGS utility routine + + this routine returns the C index of the a(i,j) + for a symmetric matrix with i >= j + on processor me stored using a 1-D array + + if (processor = me) + doesn't own this element -1 is returned + + Argument: + + me = (input/integer) processor id + + n = (input/integer) dimension of the matrix + + i = (input/integer) the row index of the element a[j][i] + + j = (input/integer) the column index of the element a[j][i] + + map = (input/integer array ) integer array of length n + map[j] = the processor id holding column j + + */ +@end example +@cindex F77 code: ci_size +@example + integer function ci_size_ (me, n, map) + integer me, n, map(*) +c +c Fortran and C callable ( not very portable ) +c +c returns the total number of double precision +c storage location required for storing the lower +c triangular part of a symmetric matrix distributed +c according the map +c +c me = (input/integer) processor id +c +c n = (input/integer) dimension of the matrix and also +c the length of the array map +c +c map(*) = (input/integer array) length n array of processor ids +c +@end example +@cindex C code: ci_size_ +@example +int ci_size_ (me, n, map) + int *me, *n, *map; + /* + Fortran and C callable + + returns the total number of double precision + storage location required for storing the lower + triangular part of a symmetric matrix distributed + according the map + + me = (input/integer) processor id + + n = (input/integer) dimension of the matrix and also + the length of the array map + + map(*) = (input/integer array) length n array of processor ids + + */ +@end example + +@cindex F77 code: FIL_MAPVEC +@example + integer function fil_mapvec ( me, n, map, mapvec) + integer me, n, map, mapvec(*) +c +c from the map array construct a shorter +c array with information about the vectors stored on this processor +c +c may be compatibility problems between C and fortran +c +c mapvec(i) = j +c i = the i-th vector stored on this processor +c j = the real column/row indx of the i-th vector +c +c returns the number of vectors on this processor given +c by map and also the mapvec list +c +c argument: +c +c me = (input/integer) node id +c +c n = (input/integer) dimension of the matrix +c +c map = (input/integer array) distribution of the columns of the matrix +c length n +c +c mapvec = (output/integer array) length n +c +@end example +@cindex C code: fil_mapvec_ +@example +int fil_mapvec_ ( me, n, map, mapvec) + int *me, *n, *map, *mapvec; + /* + from the map array construct a shorter + array with information about the vectors stored on this processor + + mapvec[i] = j + i = the i-th vector stored on this processor + j = the real column/row indx of the i-th vector + + returns the number of vectors on this processor given + by map and also the mapvec list + + argument: + + me = (input/integer) node id + + n = (input/integer) dimension of the matrix + + map = (input/integer array) distribution of the columns of the matrix + length n + + mapvec = (output/integer array) length n + + */ +@end example + +@cindex C code: sfnorm +@example +void sfnorm( n, colA, mapA, norm, iwork, work, info) + Integer *n, *mapA, *iwork, *info; + DoublePrecision **colA, *work, *norm; + + /* + computes the F-norm of a symmetric n-by-n matrix A, where + + F-norm(A) = sqrt( sum_{i,j} a_{i,j}^2 ) + + n = size of the matrix + colA = DoublePrecision pointer to the columns + mapA = distribution of the columns + iwork = integer scratch space + work = DoublePrecision precision scratch space + + */ +@end example + +@chapter Error Handling +@cindex error handling + +Since the PeIGS routines are designed to work with lists of processors, +and this list of processors may not be all the processors allocated -- +there may two PeIGS routines running on two different sets of processors +simultaneously -- global checking of data does not work. Instead, +the set of processor ids appearing in mapA, mapB, and/or mapZ are used to +determine a "master" processor list. PeIGS then tries to have all processors +in this "master" list return the same INFO whenever possible. + +All of the level 1 and @b{some of the level 2 routines} do extensive +checking of the input data. In particular, they make +sure that the input data on a processor is "vaild". +If any input data is invalid on a processor, then that processor prints +a negative value of INFO to the standard error output unit and terminates +program execution. In this case other processors are not informed of the +error and may continue program execution. If some processors have invalid +data and some have valid data, then some of the processors will continue +running and will have to be killed by the user. + +If all of the input data on each processor is valid, then the processors +in the "master" processor list compare their data to make sure it is +consistent across the processors. +If the input data is not consistent on all processors, then the processors +with incosisent data print a negative INFO and an error message to the +standard error output unit +indicating the nature of the problem to standard error. With inconsistent +data all processors in the "master" list try to return the same value of +INFO and terminate program execution together. However, with some types +of data inconsistencies it is not possible to exit gracefully and some +processors will continue running. These processors must be killed by the user. + +All PeIGS routines +return a positive INFO error code if something goes wrong in the computation. +The value of INFO should be the same on all participating processors +and can be used to determine what went wrong. Program execution is not +stopped for positive INFOs. + +@chapter BUGS +@cindex BUGS + +In this chapter we describe some possible problems associated with our +implementation of the PeIGS eigensolver. + +@itemize + +@item 1) If the user wishes to solve only for a fraction of the eigen-pairs +the current code asks for ( but needs only the minimum memory space ) the same +memory space as for a full eigen-system solve to satisfy the error checking +routines and to prevent race condition. We are working on elimanating this +restriction. + +@item 2) The inverse iteration with modified Gram Schmidt current does a +fixed number of combined iterations. This process can theoretically fail +to converge to an eigenvector on a degenerate eigen-sub-space. + +@item 3) The error reporting is being done on all processors. One should just +make processor 0 report errors. + +@item 4) The C codes calling C code needs a fortran driver so that + the mxsubs.cpp codes get initialized correctly...SUN common block is ... + +@item 5) When solving a tridiagonal problem with n = 2053 on four processors +of an Intel PARAGON we sporadically get large residuals. The +problem is in mxm25, the eigenvector back-transformation. +We have not been able to find any problems with the PeIGS code, and +believe that the errors occuring here are caused by a system problem +having to do with the use of "virtual" memory on the nodes (this problem +exceeds the physical memory available on a node). + +We appreciate any advice and reports of bugs. We ask the user to mail +us all of the input parameters and the parallel ( or serial ) environment +( as well as ) operating system version number. + +There are likely to be unknown bugs in the code and we strongly recommend +that the user run the residual and orthogonality checking routines to check +the results of computations whenever practical. + +@node Index +@unnumbered Index + +@printindex cp + +@contents +@bye From d4bed5492d2917a25d18e9d69681abf9168d8b04 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 17 Nov 2022 15:56:22 -0800 Subject: [PATCH 031/134] updates to compiles with texi2pdf [ci skip] --- src/peigs/doc/peigs.texi | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/src/peigs/doc/peigs.texi b/src/peigs/doc/peigs.texi index 436939f74e..4d4a5e8eaa 100644 --- a/src/peigs/doc/peigs.texi +++ b/src/peigs/doc/peigs.texi @@ -32,7 +32,7 @@ END-INFO-DIR-ENTRY @tex % {\parskip=0pt \hfill CMG \par % \hfill edited by George Fann\par} -@end{tex} +@end tex @page @vskip 0pt plus 1filll @@ -101,14 +101,14 @@ symmetric eigensystem problem $ {\bf Ax = \lambda B x} $ -@end{tex} +@end tex where @b{A} and @b{B} are dense and real matrices with @b{B} positive definite and @tex $ \lambda $ -@end{tex} +@end tex is an eigenvalue corresponding to eigenvector @b{x}. The intended computer architecture is a parallel message passing computer or a @b{homogeneous} network of workstations. The current code is written in C and Fortran @@ -304,7 +304,7 @@ Thus, the following software resources are needed to make the library: @item 3. GNU make utility, version 3.68 and higher. -@end{itemize} +@end itemize We assume that all Fortran callable subroutines have a trailing underscore at the end of their name in the name-space. Thus, we assume @@ -385,7 +385,7 @@ codes in @b{PEIGSDIR/src/f77}. On other machines the user must set @item type the command @b{make}. The libraries @b{libblas.a}, @b{liblapack.a} and @b{libpeigs.a} will now be built. -@end{itemize} +@end itemize Compiler optimization can cause errors and unexpected results in certain situations. We handle this in the @b{Makefile}s by having the files that @@ -780,7 +780,7 @@ to arrive at $ {\bf L^{-1} A L^{-t}}. $ -@end{tex} +@end tex Since the scratch arrays are dependent on the distribution of matrix entries across the processors PeIGS provides a subroutine, FMEMREQ in @@ -3932,6 +3932,7 @@ us all of the input parameters and the parallel ( or serial ) environment There are likely to be unknown bugs in the code and we strongly recommend that the user run the residual and orthogonality checking routines to check the results of computations whenever practical. +@end itemize @node Index @unnumbered Index From cc032adb2e79f06450a67fbeb1eae8cc19f30f20 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 17 Nov 2022 15:56:38 -0800 Subject: [PATCH 032/134] peigs.pdf update [ci skip] --- src/peigs/doc/GNUmakefile | 8 ++------ src/peigs/doc/peigs.pdf | Bin 428955 -> 311193 bytes 2 files changed, 2 insertions(+), 6 deletions(-) diff --git a/src/peigs/doc/GNUmakefile 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b(ro) m(w/column) e -(storage.) 275 2599 y(Dense) 45 b(and) e(real) i(matrices) f(are) h -(assumed) f(throughout) g(in) f(the) i(computation.) 83 -b(Only) 42 b(double) 150 2709 y(precision) 29 b(is) g(curren) m(tly) g -(supp) s(orted.) p Fr 150 2975 a(1.2) 68 b(Computers) 45 -b(for) h(whic) l(h) e(P) l(eIGS) h(is) g(Suitable) p -Fs 275 3172 a(P) m(eIGS) 35 b(is) g(designed) f(for) h(parallel) f(and) -g(distributed) f(memory) i(computers) g(with) g(a) g(high) f(startup) -150 3281 y(time) 40 b(for) h(comm) m(unication.) 71 b(The) 40 -b(IBM) i(SP) e(and) g(the) h(Cra) m(y) f(T3s) h(are) g(examples) g(of) f -(suc) m(h) h(parallel) 150 3391 y(computers.) 76 b(W) -8 -b(orkstations) 43 b(link) m(ed) e(together) j(using) d(net) m(w) m(ork) -i(message) g(passing) e(soft) m(w) m(are,) 47 b(suc) m(h) 150 -3500 y(as) 37 b(Rob) s(ert) g(Harrison's) p Fm 36 w(TCGMSG) p -Fl 1432 3467 a(1) p Fs 1469 3500 a(,) g(are) g(also) g(examples) g(of) g -(suc) m(h) p Fk 36 w(") p Fs(parallel) e(computers.) p 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Fs 2529 4540 a(.) 72 -b(Extremely) 41 b(e\016cien) m(t) g(mac) m(hine) 150 -4650 y(sp) s(eci\014c) 31 b(BLAS) i(are) f(a) m(v) -5 -b(ailable) 32 b(for) g(man) m(y) h(computers.) 47 b(Suc) m(h) 31 -b(a) i(mac) m(hine) f(sp) s(eci\014c) g(BLAS) g(library) e(is) 150 -4759 y(necessary) h(for) f(ac) m(hieving) g(high) f(p) s(erformance) h -(for) g(\015oating) g(p) s(oin) m(t) f(computations.) p -150 4863 1200 4 v Fl 199 4930 a(1) p Fj 275 4962 a(Harrison,) 43 -b(R.J.,) p Fi 44 w(") p Fj(P) n(ortable) d(to) r(ols) h(and) d -(applications) j(for) f(parallel) h(computers,) p Fi(") p -Fj 39 w(In) n(t.) 74 b(J.) 40 b(Quan) n(tum) d(Chem.,) 275 -5053 y(40\(1991\),) 24 b(pp.847-863.) 34 b(TCGMSG) 23 -b(can) e(b) r(e) g(obtained) g(via) g(anon) n(ymous) f(ftp) h(from) p -Fh 21 w(ftp.tcg.anl.go) n(v) p Fj 22 w(in) g(the) g(directory) p -Fh 275 5144 a(/pub/tcgmsg) p Fl 199 5217 a(2) p Fj 275 -5249 a(Dongarra) i(J.) h(et.) 34 b(al.) g(A) 22 b(prop) r(osal) j(for) e -(an) g(Extended) f(Set) h(of) g(F) -6 b(ortran) 23 b(Basic) i(Linear) e -(Algebra) h(Subprograms,) f(NA) n(G) 275 5340 y(rep) r(ort) 17 -b(TR3/86,) 22 b(NA) n(G) 17 b(Limited,) i(Oxford,) g(1986.) 33 -b(The) 18 b(BLAS) g(library) g(is) g(a) n(v) l(ailable) h(from) e -(netlib) h(at) p Fh 18 w(netlib2.ornl.go) n(v) p 90 rotate -dyy eop -%%Page: 4 5 -4 4 bop Fs 150 -116 a(4) 3301 b(P) m(eIGS) p Fr 150 299 -a(1.4) 68 b(Algorithms) p Fs 275 495 a(The) 40 b(n) m(umerical) g -(algorithms) g(implemen) m(ted) f(are) j(standard) e(with) g(the) h -(exception) g(of) g(a) h(O\(n) p Fk(^) p Fs(2\)) 150 -604 y(algorithm) e(for) h(\014nding) d(orthogonal) j(eigen) m(v) m -(ectors) i(based) e(on) g(the) g(theoretical) g(and) f(exp) s(erimen) m -(tal) 150 714 y(w) m(ork) 34 b(of) h(Vince) f(F) -8 b(ernando,) 35 -b(Inderjit) d(Dhillon) g(and) i(Beresford) g(P) m(arlett.) 53 -b(Our) 33 b(initial) e(v) -5 b(ariation) 34 b(im-) 150 -824 y(plemen) m(ted) i(w) m(as) g(the) g(Berk) m(eley) h(algorithm) e -(describ) s(ed) f(in) h(a) i(series) e(of) h(pap) s(ers) f(b) m(y) h -(Prof.) 58 b(Beresford) 150 933 y(P) m(arlett) 31 b(of) g(Univ) m -(ersit) m(y) e(of) i(California,) d(Berk) m(eley) -8 -b(,) 32 b(Inderjit) c(Dhillon) g(and) i(George) i(F) -8 -b(ann) p Fl 3271 900 a(3) p Fs 3309 933 a(.) 275 1071 -y(\045) p Fl 351 1038 a(4) t(5) p Fs 425 1071 a(.) 275 -1209 y(\045) 22 b(In) f(particular,) i(in) m(v) m(erse) f(iteration) g -(to) h(con) m(v) m(ergence) i(is) c(p) s(erformed) g(on) h(all) f(of) i -(\045) f(the) g(eigenpairs) f(in) 150 1318 y(a) 32 b(cluster) f(in) f -(a) i(p) s(erfectly) e(parallel) g(fashion.) 42 b(\045) 31 -b(Orthogonalization) g(is) g(then) g(p) s(erformed) f(in) g(parallel) -150 1428 y(using) 40 b(all) g(the) i(pro) s(cessors) f(\045) g(storing) -g(the) g(uncon) m(v) m(erged) h(eigen) m(v) m(ectors) h(of) f(the) g -(cluster.) 73 b(Exactly) 150 1538 y(t) m(w) m(o) 39 b(\045) e -(iterations) g(of) p Fk 38 w(") p Fs(in) m(v) m(erse) h(iteration) f -(follo) m(w) m(ed) g(b) m(y) h(orthogonalization) p Fk(") p -Fs 37 w(are) g(\045) g(alw) m(a) m(ys) g(done.) 150 1647 -y(The) 44 b(k) m(ey) h(here) g(is) e(that) i(t) m(w) m(o) h(iterations) -e(of) h(mo) s(di\014ed) d(\045) i(Gram-Sc) m(hmidt) g(are) h(used) f -(in) f(the) i(\014rst) 150 1757 y(orthogonalization.) 40 -b(This) 25 b(algorithm) h(\045) h(usually) e(yields) g(highly) g -(orthogonal) j(eigen) m(v) m(ectors,) i(but) c(this) 150 -1866 y(is) h(not) h(\045) g(guaran) m(teed) h(to) g(alw) m(a) m(ys) f -(b) s(e) g(the) g(case) h(since) e(a) i(con) m(v) m(ergence) h(test) f -(is) e(not) h(\045) g(curren) m(tly) f(done.) 275 2004 -y(One) k(feature) i(of) f(P) m(eIGS) g(is) f(that) i(only) e(pro) s -(cessors) g(holding) f(some) j(matrix) e(elemen) m(ts) h(participate) -150 2114 y(in) 27 b(the) i(computation.) 40 b(Other) 28 -b(pro) s(cessors) g(are) h(free) g(to) h(w) m(ork) e(on) h(other) g -(problems.) 38 b(The) 28 b(P) m(eIGS) h(data) 150 2223 -y(la) m(y) m(out) 35 b(is) e(a) i(column/ro) m(w) e(wrapping) f -(according) i(to) h(a) g(list) d(of) j(pro) s(cessors) e(marking) g -(the) h(pro) s(cessors) 150 2333 y(that) 22 b(o) m(wn) g(the) f -(columns/ro) m(ws.) 37 b(Most) 23 b(of) e(the) h(algorithms) f(are) h -(based) f(on) g(panel-blo) s(c) m(k) m(ed) g(computation) 150 -2443 y(strategies) 34 b(with) e(the) h(exception) g(of) g(the) g(c) m -(holeski) f(factorization) i(and) e(the) i(lo) m(w) m(er) f(triangular) -e(in) m(v) m(erse) 150 2552 y(computations.) 275 2690 -y(All) e(of) h(the) h(standard) e(algorithms) g(co) s(ded) i(are) f -(describ) s(ed) f(in) 330 2828 y(Anderson,) h(E.) g(et.) 41 -b(al.) p Fk 41 w(") p Fs(LAP) -8 b(A) m(CK) 30 b(User's) h(Guide,) p -Fk(") p Fs(,) e(SIAM,) i(1992.) 330 2964 y(Dahlquist,) e(G.) i(et.) 41 -b(al.,) p Fk(") p Fs(Numerical) 30 b(Metho) s(ds,) p -Fk(") p Fs 30 w(Pren) m(tice) g(Hall,) g(1974.) 330 3100 -y(Golub,) g(G.) h(and) e(Charles) g(V) -8 b(an) 31 b(Loan,) p -Fk 31 w(") p Fs(Matrix) f(Computations,) p Fk(") p Fs(,) g(Johns) f -(Hopkins,) g(1993.) 330 3236 y(Isaacson,) i(E.) g(and) f(H.B.) h -(Keller,) p Fk 29 w(") p Fs(Analysis) e(of) h(Numerical) f(Metho) s -(ds,) p Fk(") p Fs 30 w(Wiley) -8 b(,) 31 b(1966.) 330 -3372 y(P) m(arlett,) g(B.,) p Fk 32 w(") p Fs(Symmetric) e(Eigen) m(v) --5 b(alue) 29 b(Problem,) p Fk(") p Fs 30 w(Pren) m(tice) h(Hall,) g -(1980.) 330 3509 y(Wilkinson,) e(J.H.,) p Fk 31 w(") p -Fs(Algebraic) i(Eigen) m(v) -5 b(alue) 29 b(Problem,) p -Fk(") p Fs 29 w(Oxford,) h(1988.) p Fr 150 3774 a(1.5) 68 -b(P) l(ortabilit) l(y) p Fs 275 3970 a(This) 21 b(pac) m(k) -5 -b(age) 25 b(is) e(self-con) m(tained) g(with) f(the) h(exception) h(of) -f(the) g(pro) s(cessor) g(sp) s(eci\014c) f(libraries) f(for) i(the) 150 -4080 y(BLAS) 31 b(and) g(LAP) -8 b(A) m(CK.) 31 b(It) h(is) e(curren) m -(tly) g(in) m(tended) g(for) h(cross) h(dev) m(elopmen) m(t) f(and) g -(cross) g(compilation) 150 4189 y(using) 25 b(Unix) h(as) h(the) g -(host) g(en) m(vironmen) m(t) f(and) g(GNU) i(utilites.) 37 -b(There) 26 b(is) g(also) h(a) g(Windo) m(ws) f(NT) g(v) m(ersion) 150 -4299 y(a) m(v) -5 b(ailable.) 275 4437 y(The) 22 b(comm) m(unication) g -(calls) g(are) h(made) g(through) f(a) h(set) g(of) g(co) s(de) g -(wrapp) s(ers) e(o) m(v) m(er) j(the) f(basic) f(message) 150 -4546 y(passing) i(pro) m(vided) g(b) m(y) h(some) h(of) g(the) f -(distributed) d(memory) k(parallel) d(computers) i(and) g(TCGMSG.) g(F) --8 b(or) 150 4656 y(the) 32 b(distributed) e(memory) i(computers) g(w) m -(e) g(do) g(supp) s(ort) f(nativ) m(e) h(message) i(passing) d(pro) m -(vided) g(b) m(y) h(the) p 150 4758 1200 4 v Fl 199 4826 -a(3) p Fj 275 4857 a(Inderjit) 25 b(Dhillon,) h(George) h(F) -6 -b(ann,) 26 b(Beresford) h(P) n(arlett,) g(siam8th) p -Fl 199 4930 a(4) p Fj 275 4962 a(F) -6 b(ann,) 28 b(G.) h(and) f(\045) g -(Little\014eld,) h(R.,) p Fi 29 w(") p Fj(P) n(arallel) i(In) n(v) n -(erse) c(Iteration) h(with) h(Reorthogonalization) p -Fi(") p Fj(,) j(\045) c(Pro) r(ceeding) h(of) 275 5053 -y(the) c(6th) g(SIAM) g(Conference) i(on) f(P) n(arallel) i(Pro) r -(cessing) f(for) g(\045) e(Scien) n(ti\014c) h(Computing,) f(SIAM,) g -(1993) p Fl 199 5126 a(5) p Fj 275 5157 a(F) -6 b(ann,) 36 -b(G.,) h(R.) e(Little\014eld,) i(and) d(\045) g(D.) h(Elw) n(o) r(o) r -(d,) p Fi 38 w(") p Fj(P) n(erformance) h(of) f(a) g(F) -6 -b(ully) 34 b(P) n(arallel) i(Dense) e(Real) h(Symmetric) 275 -5249 y(Eigensolv) n(er) d(\045) g(in) f(Quan) n(tum) e(Chemistry) i -(Applications) p Fi(") p Fj(,) j(in) e(High) f(P) n(erformance) h -(Computing) f(Symp) r(osium) e(\045) 275 5340 y(1995,) e(Pro) r -(ceedings) g(of) g(the) e(1995) i(Sim) n(ulation) e(Multiconference,) j -(The) e(Computer) f(\045) g(Sim) n(ulation) g(So) r(ciet) n(y) p -90 rotate dyy eop -%%Page: 5 6 -5 5 bop Fs 150 -116 a(Chapter) 30 b(1:) 41 b(P) m(eIGS:) 31 -b(an) f(o) m(v) m(erview) 2311 b(5) 150 299 y(In) m(tel) 27 -b(iPSC) p 569 299 28 4 v 31 w(860,) j(and) d(T) -8 b(ouc) m(hstone) 28 -b(DEL) -8 b(T) g(A.) 29 b(W) -8 b(e) 28 b(also) g(supp) s(ort) d(an) j -(in) m(terface) g(to) g(TCGMSG) f(and) g(to) 150 408 -y(MPI.) 275 543 y(The) e(installation) e(pro) s(cedure) i(creates) i(a) -f(BLAS) f(library) e(and) i(a) i(LAP) -8 b(A) m(CK) 25 -b(library) -8 b(.) 38 b(The) 25 b(user) g(can) 150 653 -y(replace) 32 b(these) g(libraries) d(with) h(a) i(more) g(e\016cien) m -(t) g(optimized) e(library) g(or) h(p) s(erhaps) f(new) m(er) i(v) m -(ersions) f(of) 150 762 y(the) 36 b(BLAS) h(and) e(LAP) -8 -b(A) m(CK) 37 b(libraries.) 55 b(The) 36 b(user) g(should) e(b) s(e) h -(a) m(w) m(are) j(that) f(there) f(ma) m(y) h(b) s(e) f(c) m(hanges) 150 -872 y(in) c(the) h(calling) e(syn) m(tax) j(of) f(the) g(latest) g(LAP) --8 b(A) m(CK) 34 b(that) f(ma) m(y) h(b) s(e) e(incompatible) f(with) h -(the) h(LAP) -8 b(A) m(CK) 150 981 y(included) 34 b(here.) 59 -b(The) 36 b(LAP) -8 b(A) m(CK) 37 b(co) s(des) f(that) h(are) g -(included) d(here) j(are) f(dated) h(\() g(Sept.) 59 -b(30,) 39 b(1994) f(\).) 150 1091 y(The) 32 b(sub) s(directory) p -Fo 30 w(/src/f77) p Fs 34 w(con) m(tains) h(a) g(n) m(um) m(b) s(er) e -(of) p Fk 33 w(") p Fs(\014xed) p Fk(") p Fs 31 w(co) s(des) i -(originating) d(from) i(LAP) -8 b(A) m(CK.) 150 1200 -y(These) p Fk 39 w(") p Fs(\014xed) p Fk(") p Fs 38 w(co) s(des) 39 -b(ha) m(v) m(e) i(the) e(same) h(LAP) -8 b(A) m(CK) 39 -b(name) g(with) f(a) i(n) m(um) m(b) s(er) e(after) h(their) g(\014le) f -(name) 150 1310 y(\(as) 29 b(is) f(the) h(case) g(with) e(their) h -(subroutine) e(name\)) j(to) h(distinguish) 25 b(them) j(from) g(the) h -(original) e(LAP) -8 b(A) m(CK) 150 1420 y(co) s(des.) p -Fo 49 w(The) 33 b(INST) -8 b(ALL) 32 b(\014le) h(in) g(the) g(top) h -(lev) m(el) g(of) g(the) f(P) m(eIGS) h(directory) g(sup) s(ersede) e -(the) h(follo) m(wing) 150 1529 y(installation) f(pro) s(cedure) p -Fs(.) p Fr 150 1787 a(1.6) 68 b(Supp) t(ort) p Fs 275 -1979 a(W) -8 b(e) 28 b(curren) m(tly) f(supp) s(ort) f(the) i(P) m -(eIGS) g(library) e(routines) g(that) i(are) h(do) s(cumen) m(ted) e -(in) g(the) g(next) h(c) m(hap-) 150 2089 y(ter.) 47 -b(All) 31 b(of) h(the) h(comm) m(unication) f(subroutines) e(are) i -(supp) s(orted) f(in) g(the) h(con) m(text) i(of) f(pro) m(viding) d -(com-) 150 2198 y(m) m(unication) 37 b(calls) h(used) g(b) m(y) g(the) h -(linear) e(algebra) h(subroutines.) 63 b(W) -8 b(e) 40 -b(supp) s(ort) c(the) j(pac) m(k) -5 b(age) 41 b(in) c(the) 150 -2308 y(sense) h(that) g(rep) s(orts) f(of) h(bugs,) h(errors) e(or) h -(p) s(o) s(or) f(p) s(erformance) g(will) e(get) k(our) e(immediate) g -(atten) m(tion.) 150 2418 y(W) -8 b(e) 32 b(will) 27 -b(try) k(to) g(solv) m(e) f(y) m(our) h(problems) d(and) i(will) e(pro) -m(vide) h(bug) h(\014xes.) p Fr 150 2675 a(1.7) 68 b(Thanks) p -Fs 275 2868 a(Our) 38 b(thanks) h(to) i(all) d(who) h(help) s(ed) f(to) -i(impro) m(v) m(e) g(this) f(w) m(ork.) 68 b(In) 39 b(particular,) i(w) -m(e) f(thank) f(Rob) s(ert) 150 2977 y(Harrison) 26 b(and) g(Eduardo) g -(Apra) g(for) h(assisting) f(us) g(in) g(understanding) e(c) m -(hemistry) i(problems) g(and) g(their) 150 3087 y(asso) s(ciated) 41 -b(sp) s(ectra.) 69 b(W) -8 b(e) 42 b(thank) e(Professor) f(Elizab) s -(eth) g(Jessup) g(of) h(Univ) m(ersit) m(y) f(of) i(Colorado) f(and) 150 -3196 y(Prof.) 68 b(Ken) 39 b(Bub) s(e) g(of) g(Univ) m(ersit) m(y) g -(of) h(W) -8 b(ashington) 39 b(for) h(advice) f(and) g(strategies) h -(for) g(P) m(eIGS2.) 69 b(W) -8 b(e) 150 3306 y(thank) 28 -b(Prof.) 39 b(Inderjit) 27 b(Dhillon) e(of) k(Univ) m(ersit) m(y) e(of) -h(T) -8 b(exas,) 30 b(Austin) d(and) g(Professor) h(Beresford) g(P) m -(arlett) 150 3416 y(of) 33 b(Univ) m(ersit) m(y) f(of) h(California,) e -(Berk) m(eley) i(for) g(sharing) e(with) h(us) g(their) f(ideas) i(and) -f(preliminary) d(co) s(des) 150 3525 y(for) 38 b(the) h(Berk) m(eley) g -(algorithm) e(in) g(Prof.) 64 b(P) m(arlett's) 39 b(preprin) m(ts) d -(and) i(Inderjit's) f(thesis.) 63 b(Their) 37 b(w) m(ork) 150 -3635 y(sho) m(w) m(ed) k(us) g(ho) m(w) g(to) h(reduce) f -(orthonormalization) f(costs) i(for) f(large) g(clusters) f(of) i -(eigen) m(v) -5 b(alues.) 72 b(All) 150 3744 y(mistak) m(es) 31 -b(are) f(our) g(o) m(wn.) 275 3879 y(W) -8 b(e) 41 b(thank) e(the) h(F) --8 b(ree) 41 b(Soft) m(w) m(are) g(F) -8 b(oundation) 40 -b(for) g(dev) m(eloping) f(soft) m(w) m(are) i(to) s(ols) f(that) g -(made) g(our) 150 3988 y(w) m(ork) 30 b(easier.) 275 -4123 y(W) -8 b(e) 40 b(thank) f(the) g(Molecular) g(Science) g -(Computing) f(F) -8 b(acilit) m(y) 39 b(at) h(the) f(En) m(vironmen) m -(tal) f(Molecular) 150 4232 y(Sciences) 20 b(Lab) s(oratory) h(for) f -(pro) m(viding) e(access) k(to) f(the) g(NWMPP1) h(and) e(NWECS1.) 37 -b(W) -8 b(e) 22 b(thank) e(NERSC) 150 4342 y(for) 28 -b(pro) m(ving) f(access) j(to) e(the) h(CRA) -8 b(Y-T3E.) 29 -b(MSCF) f(is) f(funded) f(b) m(y) i(OBER) g(and) f(NERSC) h(is) f -(funded) f(b) m(y) 150 4452 y(MICS.) 275 4586 y(The) 38 -b(researc) m(h) i(supp) s(ort) d(of) i(the) g(ev) m(olution) g(of) g(v) -m(ersion) f(2) i(to) f(v) m(ersion) g(3) g(of) g(P) m(eIGS) g(w) m(as) h -(funded) 150 4696 y(b) m(y) 33 b(DOE's) g(MICS) f(Grand) g(Challenge) g -(in) f(Computational) h(Chemistry) -8 b(.) 47 b(The) 32 -b(implemen) m(tation) g(and) 150 4805 y(main) m(tanence) f(supp) s(ort) -d(w) m(as) j(pro) m(vided) e(b) m(y) h(EMSL.) g(\(PNNL's) h(con) m -(tract) i(go) s(es) e(here\).) p 90 rotate dyy eop -%%Page: 6 7 -6 6 bop Fs 150 -116 a(6) 3301 b(P) m(eIGS) p 90 rotate -dyy eop -%%Page: 7 8 -7 7 bop Fs 150 -116 a(Chapter) 30 b(2:) 41 b(Installation) 2636 -b(7) p Fp 150 299 a(2) 80 b(Installation) p Fs 275 554 -a(This) 34 b(is) h(a) h(short) f(synopsis) f(of) i(ho) m(w) g(to) h -(install) d(P) m(eIGS) i(on) g(a) g(target) h(system.) p -Fo 58 w(The) e(user) h(should) 150 663 y(consult) d(the) h(INST) -8 -b(ALL) 32 b(\014le) h(in) g(the) g(top) g(lev) m(el) i(P) m(eIGS) f -(directory) g(for) g(up) d(to) j(date) g(information) f(re-) 150 -773 y(garding) 26 b(the) h(installation) h(pro) s(cedure.) p -Fs 38 w(W) -8 b(e) 28 b(curren) m(tly) d(only) g(supp) s(ort) g -(installation) f(on) i(Unix) f(systems) 150 882 y(with) 36 -b(the) i(resources) g(listed) e(b) s(elo) m(w) h(for) g(installing) e -(P) m(eIGS.) j(The) f(library) e(co) s(des) j(and) f(the) h(test) g -(pro-) 150 992 y(grams) 31 b(are) g(created) h(using) p -Fo 30 w(Mak) m(e\014le) p Fs(s.) 43 b(All) 30 b(mac) m(hine) g(sp) s -(eci\014c) g(data) h(is) f(con) m(tained) i(in) d(the) p -Fo 31 w(DEFS) p Fs 30 w(\014le) 150 1102 y(in) c(the) i(main) f(P) m -(eIGS) h(directory) -8 b(.) 40 b(Eac) m(h) 27 b(sub) s(directory) e -(has) h(a) p Fo 27 w(Mak) m(e\014le) p Fs 29 w(whic) m(h) p -Fk 25 w(") p Fs(includes) p Fk(") p Fs 24 w(the) p Fo -27 w(DEFS) p Fs 150 1211 a(\014le.) 38 b(Because) 28 -b(the) p Fo 26 w(Mak) m(e\014le) p Fs(s) f(use) p Fo -26 w(ifeq) p Fs 26 w(conditionals,) f(the) g(GNU) h(mak) m(e) g(v) m -(ersion) e(3.68) j(or) e(higher) e(from) 150 1321 y(the) 40 -b(F) -8 b(ree) 41 b(Soft) m(w) m(are) g(F) -8 b(oundation) 40 -b(is) f(required) f(as) i(the) p Fo 40 w(mak) m(e) p -Fs 41 w(utilit) m(y) -8 b(.) 68 b(If) 39 b(this) g(is) g(not) h(a) m(v) --5 b(ailable) 39 b(to) 150 1430 y(the) 30 b(installer) d(then) i(the) h -(installer) d(needs) i(to) i(edit) p Fo 29 w(DEFS) p -Fs 28 w(and) e(the) h(v) -5 b(arious) p Fo 28 w(Mak) m(e\014les) p -Fs 31 w(and) 29 b(commen) m(t) 150 1540 y(out) h(the) p -Fo 30 w(ifeq) p Fs 30 w(and) p Fo 29 w(endif) p Fs 29 -w(statemen) m(ts) h(and) e(lea) m(v) m(e) i(the) f(appropriate) f -(lines) f(for) h(the) h(in) m(tended) e(system.) p Fl -3712 1507 a(1) p Fs 150 1650 a(The) p Fo 31 w(DEFS) p -Fs 31 w(\014le) j(curren) m(tly) g(has) h(a) h(list) d(of) i(w) m -(orkstations) h(and) e(parallel) f(computers) i(and) f(their) g(corre-) -150 1759 y(sp) s(onding) 24 b(compilation) h(switc) m(hes.) 39 -b(Most) 27 b(of) g(the) f(curren) m(tly) g(a) m(v) -5 -b(ailable) 25 b(distributed) f(memory) i(parallel) 150 -1869 y(computers) h(are) h(on) f(this) f(list:) 38 b(Cra) m(y) 28 -b(T3D,) g(IBM) g(SP-1/2,) h(In) m(tel) e(DEL) -8 b(T) g(A,) 28 -b(In) m(tel) f(P) m(aragon,) j(SGI) d(P) m(o) m(w-) 150 -1978 y(erChallange,) j(Kendall) e(Square) j(Researc) m(h) g(KSR-2.) p -Fo 41 w(Homogeneous) p Fs 33 w(net) m(w) m(orks) g(of) g(w) m -(orkstations) g(are) 150 2088 y(also) f(supp) s(ort) f(via) h(TCGMSG) g -(or) g(MPI.) 275 2229 y(Th) m(us,) f(the) i(follo) m(wing) d(soft) m(w) -m(are) k(resources) f(are) f(needed) h(to) g(mak) m(e) g(the) g -(library:) 330 2371 y(1.) 41 b(ANSI-C) 30 b(compatible) g(C) g -(compiler) 330 2509 y(2.) 41 b(F) -8 b(ortran) 31 b(77) g(compiler) 330 -2647 y(3.) 41 b(GNU) 31 b(mak) m(e) g(utilit) m(y) -8 -b(,) 30 b(v) m(ersion) g(3.68) i(and) d(higher.) 275 -2816 y(W) -8 b(e) 29 b(assume) e(that) i(all) e(F) -8 -b(ortran) 28 b(callable) f(subroutines) e(ha) m(v) m(e) 30 -b(a) e(trailing) e(underscore) h(at) h(the) h(end) e(of) 150 -2926 y(their) c(name) h(in) f(the) h(name-space.) 39 -b(Th) m(us,) 25 b(w) m(e) f(assume) g(that) g(C) g(subroutines) d(call) -j(F) -8 b(ortran) 24 b(subroutines) 150 3036 y(using) 39 -b(subroutine) f(names) j(with) e(a) i(trailing) e(underscore) g(added) h -(to) h(the) g(end) f(of) h(their) e(name,) 44 b(e.g.) p -Fo 150 3145 a(f77name) p 486 3145 28 5 v Fs 33 w(.) 39 -b(W) -8 b(e) 24 b(also) f(assume) g(that) h(a) g(F) -8 -b(ortran) 24 b(subroutine) d(calls) i(a) g(C) g(subroutine) f(using) f -(a) j(subroutine) 150 3255 y(name) 35 b(with) f(a) i(trailing) d -(underscore) i(added) g(to) h(the) f(end) g(of) g(their) g(name,) i -(e.g.) p Fo 56 w(call) g(cname) p 3426 3255 V Fs 33 w(.) 55 -b(Users) 150 3364 y(of) 34 b(IBM) g(AIX) g(RS6000) h(v) m(ersion) e(3) h -(systems) g(m) m(ust) f(add) g(the) p Fo 34 w(-qextname) p -Fs 35 w(or) p Fo 33 w(-qEXTNAME) p Fs 34 w(options) 150 -3474 y(to) i(the) p Fo 34 w(xlf) p Fs 34 w(compiler) e(or) h(to) h(the) -p Fo 34 w(f77) p Fs 34 w(compiler.) 51 b(Users) 34 b(of) g(HP9000) i -(HP-UX) f(v) m(ersion) e(9.0) i(or) f(higher) 150 3583 -y(m) m(ust) 28 b(add) p Fk 28 w(+) p Fo(ppu) p Fs 26 -w(as) h(an) f(option) g(to) h(the) f(HP) p Fo 29 w(f77) p -Fs 29 w(compiler.) 38 b(Users) 28 b(of) h(other) g(dialects) e(of) i -(Unix) e(should) 150 3693 y(consult) 37 b(their) g(language) h(man) m -(uals) f(or) h(system) g(gurus) f(for) h(the) g(appropriate) e -(options.) 63 b(A) 38 b(separate) 150 3803 y(mak) m(e\014le) 32 -b(has) g(b) s(een) g(added) g(for) g(the) g(users) g(of) g(the) h(IBM) f -(RS6000) i(without) d(an) h(installed) e(GNU.) j(The) 150 -3912 y(user) d(is) f(advised) g(to) i(read) g(the) f(INST) -8 -b(ALL) 30 b(\014le) f(and) h(the) h(DEFS) f(\014les) g(in) f(the) h(P) m -(eIGS) h(directory) -8 b(.) 275 4054 y(In) 39 b(man) m(y) i(of) f(the) h -(calls) e(to) i(C) f(subroutines) e(from) i(F) -8 b(ortran) 41 -b(w) m(e) g(assume) f(that) h(the) g(C) p Fo 40 w(double) p -Fs 40 w(is) 150 4163 y(the) c(same) g(size) f(as) h(the) g(F) -8 -b(ortran) p Fo 37 w(double) 36 b(precision) p Fs(.) 60 -b(This) 35 b(is) g(not) i(a) g(serious) f(obstacle) h(since) f(man) m -(y) 150 4273 y(F) -8 b(ortran) 27 b(compilers) e(and) h(C) g(compilers) -e(ha) m(v) m(e) p Fo 28 w(8) p Fs 27 w(b) m(yte) j(switc) m(hes) f(for) -p Fo 26 w(real*8) p Fs 28 w(computataions.) 39 b(Also,) 27 -b(w) m(e) 150 4382 y(assume) 33 b(that) h(the) f(address) f(to) i -(double) d(precision) h(n) m(um) m(b) s(ers) f(is) h(less) h(than) g -(or) g(equal) f(to) i(the) f(size) g(of) h(a) 150 4492 -y(double) 25 b(precision) f(n) m(um) m(b) s(er.) 38 b(In) 25 -b(man) m(y) h(of) g(the) h(F) -8 b(ortran) 26 b(to) h(C) f(in) m -(terface) g(co) s(des) h(w) m(e) f(recast) h(some) g(of) f(the) 150 -4602 y(double) 33 b(precision) f(scratc) m(h) j(spaces) g(as) f(p) s -(oin) m(ters) f(to) i(double) e(precision) f(n) m(um) m(b) s(ers.) 51 -b(The) 33 b(user) h(should) 150 4711 y(also) e(c) m(hec) m(k) i -(whether) d(the) i(in) m(tended) p Fk 31 w(") p Fs(C) p -Fk(") p Fs 31 w(and) f(F) -8 b(ortran) 32 b(compilers) f(are) i -(compatible) e(in) g(in) m(teger) i(and) 150 4821 y(in) m(teger) h(p) s -(oin) m(ters) e(sizes.) 50 b(F) -8 b(or) 34 b(example,) h(on) e(mac) m -(hines) g(with) f(8) i(b) m(ytes) g(for) f(b) s(oth) p -Fo 33 w(in) m(t) p Fs 34 w(and) p Fo 33 w(long) h(in) m(t) p -Fs 34 w(it) 150 4930 y(is) k(imp) s(ortan) m(t) f(that) j(the) f(F) -8 -b(ortran) 39 b(in) m(teger) g(also) f(b) s(e) g(8) h(b) m(ytes.) 66 -b(This) 37 b(is) h(a) h(common) g(problem) e(when) 150 -5040 y(installing) 27 b(P) m(eIGS.) p 150 5149 1200 4 -v Fl 199 5217 a(1) p Fj 275 5249 a(GNU) f(mak) n(e) g(is) i(a) n(v) l -(ailable) g(via) g(anon) n(ymous) e(ftp) h(from) p Fh -27 w(prep.ai.mit.edu:18.71.0.38) p Fj 28 w(in) g(the) g(directory) p -Fh 28 w(/pub/gn) n(u) p Fj 25 w(as) p Fh 275 5340 a(mak) n(e###.tar.gz) -p Fj(.) p 90 rotate dyy eop -%%Page: 8 9 -8 8 bop Fs 150 -116 a(8) 3301 b(P) m(eIGS) 275 299 y(In) 28 -b(h/blas) p 646 299 28 4 v 32 w(lapac) m(k.h) h(w) m(e) g(ha) m(v) m(e) -h(tried) e(to) i(deal) e(with) g(some) h(of) h(the) f(computers,) g -(for) g(example,) g(Cra) m(y) 150 408 y(T3D) 46 b(and) e(the) h(KSR2) g -(where) f(the) i(single) d(precision) h(computation) h(is) f(p) s -(erformed) f(in) h(64) i(bits) e(of) 150 518 y(precision.) 275 -653 y(P) m(eIGS) 33 b(uses) g(mac) m(hine) g(sp) s(eci\014c) f -(arithmetic) g(constan) m(ts) i(\() g(obtained) e(from) h(LAP) -8 -b(A) m(CK's) p Fo 34 w(dlamac) m(h) p Fs 150 762 a(and) p -Fo 30 w(slamc) m(h) p Fs 31 w(\)) 30 b(in) f(a) i(n) m(um) m(b) s(er) e -(of) i(places.) 40 b(These) 30 b(constan) m(ts) i(are) f(de\014ned) e -(in) g(h/blas) p 3108 762 V 31 w(lapac) m(k.h.) 275 897 -y(Y) -8 b(ou) 42 b(will) d(probably) h(obtain) h(this) f(library) f(as) -j(a) g(compressed) g(tar) g(\014le) f(named) p Fo 41 -w(p) s(eigsXY.tar.Z) p Fs(,) 150 1006 y(where) 30 b(X.Y) h(is) e(the) i -(v) m(ersion) f(n) m(um) m(b) s(er.) 275 1141 y(T) -8 -b(o) 30 b(build) e(P) m(eIGS) i(on) h(a) f(Unix) g(system) g(using) p -Fo 29 w(csh) p Fs(:) p Fq 199 1275 a(\000) p Fs 60 w(t) m(yp) s(e) p -Fo 31 w(mak) m(e) h(-v) p Fs 30 w(to) g(mak) m(e) h(sure) d(that) i(y) m -(ou) g(are) g(using) e(the) h(GNU) h(mak) m(e) h(utilit) m(y) -8 -b(.) p Fq 199 1410 a(\000) p Fs 60 w(uncompress) 44 b(the) h(\014le) p -Fo 44 w(p) s(eigsXY.tar.Z) p Fs 44 w(b) m(y) g(t) m(yping) p -Fo 44 w(uncompress) f(p) s(eigsXY.tar.Z) p Fs 45 w(whic) m(h) g(will) -330 1519 y(create) 32 b(a) f(tar) f(\014le) g(called) p -Fo 29 w(p) s(eigsXY.tar) p Fs(.) p Fq 199 1654 a(\000) p -Fs 60 w(un) m(tar) i(the) g(\014le) f(p) s(eigsXY.tar) h(b) m(y) g(t) m -(yping) p Fo 31 w(tar) g(xvf) g(p) s(eigsXY.tar) p Fs(.) 45 -b(This) 30 b(will) g(create) j(a) f(directory) 330 1763 -y(called) p Fo 30 w(p) s(eigsX.Y) p Fs 30 w(with) d(a) h(n) m(um) m(b) s -(er) f(of) i(sub) s(directories) d(and) i(a) g(\014le) g(called) p -Fo 29 w(DEFS) p Fs(.) p Fq 199 1898 a(\000) p Fs 60 w(scan) 42 -b(through) f(the) g(\014le) p Fo 41 w(DEFS) p Fs 41 w(using) f(y) m -(our) h(fa) m(v) m(orite) i(editor) e(to) h(see) h(if) d(y) m(our) i -(target) h(parallel) 330 2007 y(computer) 31 b(is) f(supp) s(orted.) 41 -b(Mak) m(e) 32 b(the) g(appropriate) e(c) m(hanges,) i(if) e(necessary) --8 b(,) 32 b(for) f(the) g(compilers,) 330 2117 y(directory) g(paths,) g -(compiler) f(options) h(and) g(library) e(options.) 43 -b(If) 31 b(y) m(ou) h(w) m(an) m(t) g(to) g(use) f(MPI,) h(rather) 330 -2227 y(than) h(the) h(default) f(of) g(TCGMSG) h(or) f(In) m(tel) h -(NX,) g(then) f(follo) m(w) g(the) h(directions) e(in) p -Fo 32 w(DEFS) p Fs 32 w(ab) s(out) 330 2336 y(MPI) e(use.) p -Fq 199 2471 a(\000) p Fs 60 w(sa) m(v) m(e) i(the) f(corrected) g -(\014le) p Fo 29 w(DEFS) p Fs(.) p Fq 199 2605 a(\000) p -Fs 60 w(set) 37 b(the) g(en) m(vironmen) m(t) g(v) -5 -b(ariable) p Fo 35 w(T) d(AR) m(GET) p Fs(.) 38 b(F) -8 -b(or) 38 b(example,) g(for) e(the) h(iPSC) p 3042 2605 -V 31 w(860,) j(the) d(installer) 330 2715 y(w) m(ould) 29 -b(t) m(yp) s(e) p Fo 61 w(seten) m(v) i(T) -8 b(AR) m(GET) 32 -b(iPSC) p 1737 2715 28 5 v 32 w(860) p Fs(.) p Fq 199 -2849 a(\000) p Fs 60 w(Chec) m(k) 40 b(the) h(\014le) p -Fo 39 w(PEIGSDIR/h/blas) p 1692 2849 V 32 w(lapac) m(k.h) p -Fs 41 w(to) g(see) f(if) f(the) h(mac) m(hine) g(parameters) g(are) h -(de-) 330 2959 y(\014ned) 34 b(for) h(the) g(target) h(computer.) 55 -b(If) 35 b(not,) h(then) f(the) g(user) g(m) m(ust) f(de\014ne) h(his) e -(o) m(wn) i(parameters.) 330 3068 y(T) -8 b(o) 39 b(do) f(this) f(go) i -(to) g(the) p Fo 39 w(example) p Fs 38 w(directory) f(and) g(t) m(yp) s -(e) p Fk 38 w(") p Fs(mak) m(e) h(teslamac) m(h) p Fk(") p -Fs 39 w(to) g(generate) h(the) 330 3178 y(executable) 27 -b(co) s(de) g(teslamc) m(h.) 40 b(Run) 26 b(teslamc) m(h) h(on) f(one) h -(no) s(de) f(of) h(the) g(in) m(tended) e(parallel) g(mac) m(hine.) 330 -3288 y(The) 42 b(co) s(de) h(rep) s(orts) f(the) h(mac) m(hine) f -(arithmetic) g(parameters) h(that) g(need) f(to) i(b) s(e) e(inserted) f -(in) m(to) p Fo 330 3397 a(PEIGSDIR/h/blas) p 1087 3397 -V 33 w(lapac) m(k.h) p Fs(.) 48 b(On) 32 b(mac) m(hines) g(that) i(use) -e(8) h(b) m(ytes) h(for) e(single) g(precision) f(calcu-) 330 -3507 y(lations,) i(e.g.) 49 b(Cra) m(y) 33 b(T3D,) h(the) f(user) f(m) m -(ust) h(also) g(insert) p Fo 32 w(CODEOBJ=) e(SINGLE) p -Fs 32 w(in) h(the) p Fo 33 w(DEFS) p Fs 330 3616 a(\014le) k(so) h -(that) p Fo 37 w(mak) m(e) p Fs 38 w(can) g(build) c(the) k(single) f -(precision) f(fortran) h(co) s(des) h(in) p Fo 35 w(PEIGSDIR/src/f77) p -Fs(.) 330 3726 y(On) 30 b(other) g(mac) m(hines) g(the) h(user) e(m) m -(ust) i(set) p Fo 30 w(CODEOBJ=) e(DBLE) p Fs(.) p Fq -199 3861 a(\000) p Fs 60 w(t) m(yp) s(e) f(the) f(command) p -Fo 28 w(mak) m(e) p Fs(.) 40 b(The) 27 b(libraries) p -Fo 25 w(libblas.a) p Fs(,) p Fo 28 w(liblapac) m(k.a) p -Fs 29 w(and) p Fo 27 w(libp) s(eigs.a) p Fs 28 w(will) e(no) m(w) j(b) s -(e) 330 3970 y(built.) 275 4130 y(Compiler) 39 b(optimization) j(can) g -(cause) h(errors) e(and) h(unexp) s(ected) f(results) g(in) g(certain) h -(situations.) 150 4239 y(W) -8 b(e) 42 b(handle) e(this) g(in) g(the) p -Fo 41 w(Mak) m(e\014le) p Fs(s) i(b) m(y) f(ha) m(ving) g(the) g -(\014les) f(that) i(w) m(e) f(kno) m(w) g(do) g(not) h(optimize) e(w) m -(ell) 150 4349 y(compile) d(without) g(optimization.) 63 -b(The) 37 b(user) h(is) f(advised) g(that) h(m) m(uc) m(h) g(of) h(our) -e(C) h(utilit) m(y) e(co) s(des) i(fail) 150 4458 y(to) j(function) e -(with) g(the) h(GNU) p Fo 41 w(gcc) p Fs 41 w(compiler) f(with) g(the) p -Fo 40 w(-O2) p Fs 41 w(optimization.) 70 b(Some) 40 b(of) g(the) h -(utilit) m(y) 150 4568 y(co) s(des) 29 b(also) h(failed) d(to) j -(function) e(correctly) i(with) e(the) h(P) m(ortland) g(Group's) p -Fo 29 w(icc) p Fs 30 w(compiler) f(with) g(the) p Fo -29 w(-O3) p Fs 150 4677 a(optimization) g(option.) 40 -b(W) -8 b(e) 30 b(are) g(curren) m(tly) e(trying) h(to) h(remedy) e -(this) h(situation.) p Fo 39 w(The) g(user) g(is) g(advised) 150 -4787 y(that) d(the) g(latest) h(installation) g(instruction) f(is) g -(lo) s(cated) g(in) g(the) f(INST) -8 b(ALL) 25 b(\014le) h(at) g(the) g -(top) f(of) h(the) g(p) s(eigs) 150 4897 y(directory) -8 -b(.) p 90 rotate dyy eop -%%Page: 9 10 -9 9 bop Fs 150 -116 a(Chapter) 30 b(3:) 41 b(Con) m(ten) m(t:) h(Co) s -(de) 30 b(F) -8 b(unctionalities) 28 b(and) i(Data) i(Structure) 1081 -b(9) p Fp 150 141 a(3) 80 b(Con) l(ten) l(t:) e(Co) t(de) 53 -b(F) -13 b(unctionalities) 54 b(and) g(Data) 311 299 -y(Structure) p Fs 275 534 a(This) 29 b(section) i(lists) f(the) h -(subroutines) e(in) g(P) m(eIGS) j(and) e(their) g(functionalities.) 41 -b(P) m(eIGS) 31 b(is) f(designed) 150 644 y(using) e(the) h(b) s(ottom) -h(up) f(approac) m(h.) 40 b(Eac) m(h) 30 b(subroutine) e(is) g(built) f -(up) i(on) g(more) g(basic) g(routines.) 39 b(A) m(t) 31 -b(the) 150 754 y(top) 23 b(lev) m(el) f(are) h(driv) m(ers) f(to) h -(solv) m(e) g(the) g(symmetric) f(eigensystem) h(problems.) 36 -b(The) 23 b(second) f(lev) m(el) h(con) m(tains) 150 -863 y(factorization) 36 b(and) f(linear) f(algebra) i(subroutines) d -(that) j(are) g(required) e(b) m(y) h(the) h(eigensystem) g(solv) m -(ers.) 150 973 y(The) 31 b(last) g(lev) m(el) g(con) m(tains) g(in) m -(ternal) f(P) m(eIGS) h(routines) g(and) f(utilites) f(for) i(managing) -g(comm) m(unications,) 150 1082 y(list) d(pro) s(cessing,) h(and) g -(error) g(c) m(hec) m(king.) 41 b(In) 29 b(terms) g(of) h(data) g -(structure,) g(the) f(C) h(routines) e(are) i(the) g(most) 150 -1192 y(\015exible) 22 b(since) i(all) f(the) h(pro) s(cedure) f -(argumen) m(ts) h(are) h(p) s(oin) m(ters) e(or) h(one) g(dimensional) d -(arra) m(ys) k(of) f(p) s(oin) m(ters.) 150 1302 y(Th) m(us,) j(in) f -(man) m(y) h(applications,) g(minimal) d(data) k(mo) m(v) m(emen) m(ts) -h(are) f(required) d(to) j(use) f(these) h(subroutines) 150 -1411 y(since) j(no) h(cop) m(ying) g(or) g(data) h(mo) m(v) m(emen) m -(ts) g(are) g(needed.) 45 b(One) 31 b(only) g(needs) h(to) g(set) h -(the) f(address) f(to) i(the) 150 1521 y(correct) f(data) f(p) s -(ositions.) 275 1656 y(This) h(c) m(hapter) j(is) f(organized) g(in) g -(terms) g(of) h(subroutine) d(and) i(data) h(structure.) 53 -b(Section) 34 b(3.1) i(sum-) 150 1765 y(marizes) 25 b(the) h(routines) f -(that) h(are) g(supp) s(orted) e(in) g(this) g(v) m(ersion) h(of) h(P) m -(eIGS.) g(Section) g(3.2.) 40 b(describ) s(es) 24 b(ho) m(w) 150 -1875 y(the) i(input) d(data) j(are) g(exp) s(ected) g(in) e(F) -8 -b(ortran) 26 b(and) f(in) f(C.) i(W) -8 b(e) 26 b(assume) f(that) i -(the) e(reader) h(is) e(familiar) f(with) 150 1985 y(column) 29 -b(distribution) e(of) j(data) p Fl 1243 1952 a(1) p Fs -1281 1985 a(.) p Fr 150 2243 a(3.1) 68 b(Summary) p Fs -275 2436 a(Let) 35 b(us) g(summarize) f(the) i(subroutines) d(and) i -(their) f(functions.) 55 b(The) 35 b(follo) m(wing) e(is) i(a) h(short) -f(list) f(of) 150 2546 y(the) c(supp) s(orted) f(routines) g(in) f(P) m -(eIGS.) j(These) f(subroutines) e(are) i(protected) h(from) f(p) s -(ossible) e(comm) m(uni-) 150 2655 y(cation) g(deadlo) s(c) m(k) g(b) m -(y) g(enforcing) g(the) g(follo) m(wing) f(rules.) 38 -b(In) 27 b(the) i(generalized) e(eigenproblem) g(the) h(set) h(of) 150 -2765 y(pro) s(cessors) f(storing) f(the) i(matrix) p -Fo 27 w(A) p Fs(,) g(the) f(matrix) p Fo 28 w(B) p Fs -27 w(and) g(the) h(eigen) m(v) m(ectors) p Fo 30 w(Z) p -Fs 28 w(m) m(ust) f(b) s(e) f(the) i(same) f(set) 150 -2875 y(of) h(pro) s(cessors.) 40 b(In) 29 b(the) g(standard) f -(eigenproblem) g(the) h(set) h(of) g(pro) s(cessors) e(storing) h(the) g -(matrix) p Fo 29 w(A) p Fs 29 w(and) 150 2984 y(the) 36 -b(eigen) m(v) m(ectors) p Fo 39 w(Z) p Fs 35 w(m) m(ust) g(b) s(e) g -(the) g(same) h(set) g(of) f(pro) s(cessors.) 58 b(This) 35 -b(is) g(not) h(the) h(same) f(as) h(the) f(data) 150 -3094 y(distribution) 30 b(b) s(eing) i(the) h(same.) 50 -b(It) 34 b(means) f(that) h(the) p Fo 33 w(set) p Fs -34 w(of) g(pro) s(cessors) f(holding) e(one) i(matrix) g(m) m(ust) 150 -3203 y(b) s(e) d(the) g(same) h(as) g(the) f(set) h(of) g(pro) s -(cessors) f(holding) e(an) m(y) j(other) f(matrix.) 275 -3338 y(If) c(y) m(ou) h(are) h(solving) e(the) h(real) f(symmetric) h -(eigensystem) g(problem) p Fo 25 w(Ax) p Fs 25 w(=) p -Fn 25 w(\025) p Fo(x) p Fs 27 w(the) g(pro) s(cessors) g(hold-) 150 -3448 y(ing) 35 b(the) i(columns) e(of) h(matrix) p Fo -36 w(A) p Fs(,) g(and) f(the) i(pro) s(cessors) f(holding) e(the) i -(eigen) m(v) m(ectors) p Fo 38 w(X) p Fs 36 w(are) h(required) 150 -3557 y(to) f(b) s(e) f(the) h(same) g(set) g(or) g(the) f(pro) s -(cessors) g(holding) f(eigen) m(v) m(ectors) j(of) p -Fo 36 w(X) p Fs 35 w(m) m(ust) f(b) s(e) f(a) h(subset) f(of) g(those) -150 3667 y(holding) h(columns) i(of) p Fo 38 w(A) p Fs(.) h(This) e -(mild) f(restriction) h(is) h(curren) m(tly) g(necessary) h(to) g(a) m -(v) m(oid) g(p) s(ossible) d(race) 150 3777 y(conditions.) 47 -b(Using) 33 b(suc) m(h) f(input) f(restriction) h(and) h(no) g -(bu\013ering) e(assumptions) h(P) m(eIGS) h(can) g(b) s(e) g(used) 150 -3886 y(on) 39 b(strong) g(message) i(t) m(yping) d(message) j(passing) d -(soft) m(w) m(are) i(\(e.g.) 69 b(TCGMSG\)) 39 b({) h(with) e(no) h -(message) 150 3996 y(queues) c(or) g(bu\013ers.) 55 b(The) 35 -b(user) g(can,) i(of) f(course,) h(use) e(other) g(routines) g(in) f(P) -m(eIGS) i(but) e(at) i(their) f(o) m(wn) 150 4105 y(risk.) j(Some) 28 -b(of) g(the) f(unsupp) s(orted) e(and) i(in) m(ternal) f(P) m(eIGS) i -(routines,) f(with) f(certain) i(data) g(distributions) 150 -4215 y(and) k(insu\016cien) m(t) f(message) j(bu\013er) e(space,) i(ma) -m(y) f(encoun) m(ter) g(comm) m(unication) f(deadlo) s(c) m(k.) 48 -b(In) 32 b(this) g(re-) 150 4325 y(lease,) j(w) m(e) e(assume) h(that) g -(all) e(the) h(matrices) p Fo 34 w(A) p Fs 33 w(and) p -Fo 32 w(B) p Fs 33 w(for) g(the) h(general) f(eigensystem) h(problems) e -(and) 150 4434 y(the) 25 b(standard) f(symmetric) h(eigensystem) g -(problems) e(with) h(matrix) g(of) h(eigen) m(v) m(ectors) p -Fo 27 w(Z) p Fs 25 w(share) f(the) i(same) 150 4544 y(set) 31 -b(of) f(pro) s(cessors) g(for) g(their) g(data) h(distributions.) p -Fl 1923 4511 a(2) p Fs 275 4679 a(Lev) m(el) f(1) h(driv) m(ers:) p -Fq 199 4814 a(\000) p Fs 60 w(PDSPGV) g(:) f(General) g(real) g -(symmetric) g(eigensystem) h(solv) m(er) p Fq 199 4948 -a(\000) p Fs 60 w(PDSPEV:) f(Standard) f(real) i(symmetric) e -(eigensystem) i(solv) m(er) p 150 5045 1200 4 v Fl 199 -5113 a(1) p Fj 275 5144 a(Golub,) e(Gene) f(H.) g(and) f(Charles) j(F.) -e(V) -6 b(an) 27 b(Loan,) p Fi 30 w(") p Fj(Matrix) h(Computations,) p -Fi(") p Fj 29 w(2nd) f(ed,) i(Johns) g(Hopkins) e(Univ) n(ersit) n(y) -275 5236 y(Press,) g(1989.) p Fl 199 5308 a(2) p Fj 275 -5340 a(P) n(eIGS) e(no) h(longer) g(supp) r(ort) g(the) f(computation) g -(of) h(selected) h(eigen) n(v) l(alue) f(and) f(eigen) n(v) n(ector) h -(pairs.) p 90 rotate dyy eop -%%Page: 10 11 -10 10 bop Fs 150 -116 a(10) 3256 b(P) m(eIGS) p Fq 199 -299 a(\000) p Fs 60 w(PDSPTRI:) 30 b(Symmetric) f(tri-diagonal) g -(eigensystem) i(solv) m(er) 275 477 y(Lev) m(el) f(2) h(driv) m(ers:) p -Fq 199 624 a(\000) p Fs 60 w(CHOLESKI:) e(submatrix) f(Choleski) h -(factorization) p Fl 2159 591 a(3) p Fs 2197 624 a(.) p -Fq 199 765 a(\000) p Fs 60 w(INVERSEL:) h(the) g(in) m(v) m(erse) h(of) -f(a) h(lo) m(w) m(er) f(triangular) f(matrix) h(in) f(column) g -(distributed) f(format.) p Fq 199 906 a(\000) p Fs 60 -w(MXM*:) 48 b(a) 34 b(v) -5 b(ariet) m(y) 33 b(of) h(matrix) e(m) m -(ultiplication) f(routines) h(for) h(matrices) g(with) f(di\013eren) m -(t) h(shap) s(es) 330 1015 y(and) d(column/ro) m(w) g(distributions.) p -Fq 199 1156 a(\000) p Fs 60 w(TRED2:) 74 b(column) 46 -b(distributed) e(Householder) i(reduction) g(of) i(a) f(symmetric) f -(matrix) h(to) g(tri-) 330 1266 y(diagonal) 30 b(form) g(\() g(only) g -(the) g(C) g(v) m(ersion\).) p Fq 199 1407 a(\000) p -Fs 60 w(PSTEBZ:) i(a) i(parallel) d(v) m(ersion) i(of) g(LAP) -8 -b(A) m(CK's) 34 b(DSTEBZ) f(routine) f(for) h(computing) f(the) i -(eigen-) 330 1516 y(v) -5 b(alues) 30 b(of) g(real) g(tridiagonal) f -(matrices) i(using) d(bisection.) p Fq 199 1657 a(\000) p -Fs 60 w(PSTEIN*:) 44 b(a) 33 b(parallel) e(subspace) g(iteration) h -(metho) s(d) g(for) h(\014nding) d(eigen) m(v) m(ectors) k(of) f -(symmetric) 330 1767 y(tridiagonal) 40 b(matrices) h(using) f(the) h -(our) g(parallel) f(v) -5 b(arian) m(t) 41 b(of) g(the) h(Dhillon-P) m -(arlett) e(algorithm.) 330 1876 y(Computations) 29 b(in) m(v) m(olving) -g(clusters) h(are) h(dynamically) d(sc) m(heduled) h(based) h(on) g(sp) -s(ectrum.) p Fq 199 2017 a(\000) p Fs 60 w(TRESID:) 25 -b(a) h(parallel) e(routine) h(for) h(computing) f(the) g(residual) f -(of) i(the) g(tridiagonal) e(eigenproblem.) p Fq 199 -2158 a(\000) p Fs 60 w(RESID:) 30 b(a) h(parallel) d(routine) i(for) g -(computing) f(the) i(residual) d(of) j(the) f(standard) g -(eigenproblem.) p Fq 199 2299 a(\000) p Fs 60 w(RESIDUAL:) c(a) g -(parallel) d(routine) i(for) h(computing) e(the) i(residual) e(of) h -(the) h(generalized) g(eigenprob-) 330 2408 y(lem.) p -Fq 199 2549 a(\000) p Fs 60 w(OR) -8 b(THO:) 30 b(a) h(parallel) d -(routine) i(for) g(testing) g(the) h(orthogonalit) m(y) g(of) f(eigen) m -(v) m(ectors) p Fq 199 2690 a(\000) p Fs 60 w(BOR) -8 -b(THO:) 42 b(a) g(parallel) e(routine) h(for) g(testing) h(the) g -(B-orthogonalit) m(y) h(of) f(eigen) m(v) m(ectors) i(for) e(the) 330 -2799 y(generalized) 30 b(eigenproblem) p Fr 150 3088 -a(3.2) 68 b(Data) 46 b(La) l(y) l(out) p Fs 275 3293 -a(F) -8 b(rom) 25 b(the) h(user's) f(p) s(oin) m(t) f(of) i(view) e(P) m -(eIGS') i(data) g(structure) f(is) g(essen) m(tially) f(column\(ro) m -(w\)) h(wrapping) 150 3403 y(according) 30 b(to) h(a) f(list.) 39 -b(By) 31 b(this) e(w) m(e) h(mean) g(that) h(a) f(matrix) f(is) g -(partitioned) g(in) m(to) h(columns) f(\(ro) m(ws\)) h(with) 150 -3513 y(an) 41 b(in) m(teger) h(arra) m(y) p Fo 43 w(map) p -Fs 40 w(describing) e(whic) m(h) g(pro) s(cessor) h(holds) f(column) h -(\() h(ro) m(w) f(\)) p Fo 42 w(i) p Fs(.) 75 b(F) -8 -b(or) 42 b(example,) p Fo 150 3622 a(map\(i\)) 27 b(=) e(p) p -Fs 26 w(means) h(that) h(pro) s(cessor) p Fo 26 w(p) p -Fs 25 w(stores) g(column) e(\() h(ro) m(w) g(\)) p Fo -27 w(i) p Fs(.) 39 b(When) 26 b(using) f(MPI) h(this) f(de\014nition) -150 3732 y(is) k(c) m(hanged) i(sligh) m(tly) -8 b(.) 40 -b(See) 31 b(the) f(subsection) f(on) i(using) e(MPI) h(for) g(more) h -(details) e(on) h(this) g(case.) 275 3879 y(The) e(data) i(la) m(y) m -(out) h(is) d(used) h(in) f(a) i(compatible) e(w) m(a) m(y) j(in) d -(the) h(P) m(eIGS) h(subroutines.) 38 b(The) 29 b(data) h(struc-) 150 -3988 y(ture) 25 b(for) g(eac) m(h) h(routine) e(can) h(also) g(b) s(e) g -(used) f(as) h(input) e(to) j(another) g(P) m(eIGS) f(subroutine) e -(without) h(remap-) 150 4098 y(ping.) 39 b(Of) 30 b(course,) h(for) f -(optimal) f(p) s(erformance) h(the) h(user) e(is) h(advised) f(to) i -(minimize) d(comm) m(unication.) 275 4245 y(The) 38 b(follo) m(w) h -(subsections) f(describ) s(es) f(ho) m(w) i(to) h(input) d(data) j -(from) f(a) h(giv) m(en) f(pro) s(cessor's) g(p) s(oin) m(t) f(of) 150 -4355 y(view.) i(W) -8 b(e) 32 b(hop) s(e) d(that) i(the) g(examples) f -(are) g(informativ) m(e.) p Fg 150 4604 a(3.2.1) 63 b(F) -10 -b(ortran) 41 b(Data) f(Structure) p Fs 275 4809 a(Let) 32 -b(us) e(sho) m(w) i(ho) m(w) f(the) h(follo) m(wing) e(4) i(b) m(y) f -(4) h(matrix) f(can) h(b) s(e) p Fo 31 w(ro) m(w) g(mapp) s(ed) p -Fs 29 w(on) g(2) g(pro) s(cessors) f(\(pro-) 150 4919 -y(cessor) 36 b(0) h(and) e(pro) s(cessor) g(1\)) i(in) d(F) -8 -b(ortran) 37 b(using) d(our) h(structure.) 57 b(Let) p -Fo 36 w(mapA) p Fs 35 w(b) s(e) 35 b(the) h(in) m(teger) g(arra) m(y) -150 5029 y(describing) 28 b(pro) s(cessor) i(n) m(um) m(b) s(ers) f -(for) h(the) h(distribution) 26 b(of) 31 b(the) f(matrix.) p -150 5149 1200 4 v Fl 199 5217 a(3) p Fj 275 5249 a(Geist,) 38 -b(G.A.) d(and) g(M.T.) h(Heath,) p Fi 37 w(") p Fj(Matrix) g(F) -6 -b(actorization) 37 b(on) d(a) i(Hyp) r(ercub) r(e) d(Multipro) r -(cessor) p Fi(") p Fj(,) 40 b(in) 35 b(Hyp) r(ercub) r(e) 275 -5340 y(Multipro) r(cessors) 28 b(1986,) f(SIAM,) e(Philadelphia,) i -(1986,) h(pp.) 34 b(161-180) p 90 rotate dyy eop -%%Page: 11 12 -11 11 bop Fs 150 -116 a(Chapter) 30 b(3:) 41 b(Con) m(ten) m(t:) h(Co) s -(de) 30 b(F) -8 b(unctionalities) 28 b(and) i(Data) i(Structure) 1035 -b(11) p Fk 1917 299 a(1) 143 b(2) g(3) g(4) 1917 403 -y(5) g(6) g(7) g(8) 1917 506 y(9) 95 b(10) g(11) g(12) 1917 -610 y(13) 47 b(14) 95 b(15) g(16) p Fs 275 747 a(If) 39 -b(w) m(e) i(put) f(ro) m(w) g(1) h(and) f(ro) m(w) g(4) h(on) f(pro) s -(cessor) g(0) h(and) e(ro) m(w) i(2) f(and) g(ro) m(w) g(3) h(on) f -(pro) s(cessor) g(1,) k(the) 150 857 y(con) m(ten) m(ts) 32 -b(of) f(the) f(arra) m(y) p Fo 31 w(mapA) p Fs 30 w(on) g(b) s(oth) f -(pro) s(cessors) h(is) p Fo 275 993 a(mapA) p Fs 59 w(:) h(0) 61 -b(1) g(1) g(0) 275 1130 y(The) 29 b(con) m(ten) m(t) k(of) d(the) h -(one) f(dimensional) e(storage) k(arra) m(y) f(for) p -Fo 30 w(matrixA) p Fs 30 w(on) g(pro) s(cessor) f(0) g(is) p -Fo 275 1267 a(pro) s(c) g(0:) 41 b(matrixA) p Fs(:) 31 -b(1) 61 b(2) g(3) g(4) g(13) g(14) h(15) f(16) 275 1404 -y(The) 29 b(con) m(ten) m(t) k(of) d(the) h(one) f(dimensional) e -(storage) k(arra) m(y) f(for) p Fo 30 w(matrixA) p Fs -30 w(on) g(pro) s(cessor) f(1) g(is) p Fo 275 1541 a(pro) s(c) g(1:) 41 -b(matrixA) p Fs(:) 31 b(5) 61 b(6) g(7) g(8) g(9) g(10) g(11) h(12) 275 -1677 y(This) 28 b(is) i(the) g(arra) m(y) h(storage) h(that) f(is) e -(exp) s(ected) i(as) g(input) d(b) m(y) i(the) h(F) -8 -b(ortran) 31 b(driv) m(ers.) 275 1814 y(F) -8 b(or) 38 -b(symmetric) e(matrices) h(,) j(w) m(e) d(use) g(the) h(pac) m(k) m(ed) -g(storage) h(format.) 62 b(Here) 38 b(is) e(an) h(example) g(of) h(a) -150 1924 y(symmetric) 30 b(matrix) p Fo 29 w(A) p Fs -30 w(column) g(decomp) s(osed) g(and) f(stored) i(using) e(its) h(lo) m -(w) m(er) g(triangular) f(part.) p Fk 1917 2055 a(1) 1917 -2159 y(5) 143 b(6) 1917 2262 y(9) 95 b(10) g(11) 1917 -2366 y(13) 47 b(14) 95 b(15) g(16) p Fs 275 2503 a(If) 40 -b(w) m(e) h(put) f(columns) g(1) h(and) f(4) i(on) e(pro) s(cessor) h -(0) g(and) f(columns) g(2) h(and) f(3) h(on) g(pro) s(cessor) g(1,) j -(the) 150 2612 y(con) m(ten) m(ts) 32 b(of) f(the) f(arra) m(y) p -Fo 31 w(mapA) p Fs 30 w(on) g(b) s(oth) f(pro) s(cessors) h(are) p -Fo 275 2749 a(mapA) p Fs 59 w(:) h(0) 61 b(1) g(1) g(0) 275 -2886 y(The) 29 b(con) m(ten) m(t) k(of) d(the) h(one) f(dimensional) e -(storage) k(arra) m(y) f(for) p Fo 30 w(matrixA) p Fs -30 w(on) g(pro) s(cessor) f(0) g(is) p Fo 275 3023 a(pro) s(c) g(0:) 41 -b(matrixA) p Fs(:) 31 b(1) 61 b(5) g(9) g(13) g(16) 275 -3160 y(The) 29 b(con) m(ten) m(t) k(of) d(the) h(one) f(dimensional) e -(storage) k(arra) m(y) f(for) p Fo 30 w(matrixA) p Fs -30 w(on) g(pro) s(cessor) f(1) g(is) p Fo 275 3296 a(pro) s(c) g(1:) 41 -b(matrixA) p Fs(:) 31 b(6) 61 b(10) g(14) h(11) f(15) 275 -3433 y(This) 21 b(is) h(the) h(arra) m(y) h(storage) g(format) g(and) e -(the) h(mapping) f(format) h(that) h(is) e(exp) s(ected) h(as) h(input) -d(for) i(the) 150 3543 y(symmetric) g(matrices) p Fo -24 w(A) p Fs 24 w(and) p Fo 24 w(B) p Fs 23 w(in) g(the) h(the) h -(symmetric) e(eigensystem) h(solv) m(ers) p Fo 24 w(PDSPEV) p -Fs(,) p Fo 23 w(PDSPGV) p Fs(,) p Fo 150 3652 a(PDSPEVX) p -Fs 29 w(and) p Fo 29 w(PDSPGVX) p Fs(.) p Fg 150 3881 -a(3.2.2) 63 b(C) 40 b(Data) g(Structure) p Fs 275 4076 -a(The) 33 b(reader) h(can) g(disregard) e(this) h(section) h(if) f(F) -8 -b(ortran) 34 b(is) f(the) h(language) g(of) g(c) m(hoice.) 52 -b(Since) 33 b(the) h(C) 150 4186 y(user) c(can) g(call) g(F) -8 -b(ortran) 31 b(or) g(C) f(subroutines) e(the) i(information) f(in) g -(the) i(last) f(section) h(ma) m(y) g(b) s(e) f(useful) e(to) 150 -4295 y(the) j(C) f(programmer.) 275 4432 y(All) 36 b(of) i(the) g -(input) e(parameters) i(for) g(C) f(subroutines) f(in) g(P) m(eIGS) j -(are) f(p) s(oin) m(ters.) 62 b(F) -8 b(or) 39 b(the) f(matrix) p -Fo 150 4542 a(A) p Fs 38 w(ab) s(o) m(v) m(e,) k(the) d(input) d(for) i -(the) h(C) f(subroutine) e(requires) h(that) i(the) g(matrix) f(b) s(e) -g(presen) m(ted) g(as) h(a) g(one) 150 4651 y(dimenesional) 28 -b(arra) m(y) j(of) f(p) s(oin) m(ters) p Fo 29 w(ptr) p -Fs(.) 40 b(Eac) m(h) 31 b(p) s(oin) m(ter) p Fo 30 w(ptr[i]) p -Fs 31 w(p) s(oin) m(ts) e(to) i(the) f(storage) i(address) d(of) i(the) -150 4761 y(\014rst) f(elemen) m(t) g(of) h(the) g(i-th) e(column) g(o) m -(wned) i(b) m(y) f(the) h(pro) s(cessor.) 40 b(An) 30 -b(example) g(is) f(giv) m(en) i(b) s(elo) m(w.) 275 4898 -y(Again) f(consider) f(the) i(follo) m(wing) d(matrix.) p -Fk 1917 5029 a(1) 143 b(2) g(3) g(4) 1917 5132 y(5) g(6) g(7) g(8) 1917 -5236 y(9) 95 b(10) g(11) g(12) 1917 5340 y(13) 47 b(14) 95 -b(15) g(16) p 90 rotate dyy eop -%%Page: 12 13 -12 12 bop Fs 150 -116 a(12) 3256 b(P) m(eIGS) 275 299 -y(If) 26 b(w) m(e) i(distribute) d(columns) g(1) j(and) e(4) i(on) f -(pro) s(cessor) g(0) g(and) g(columns) f(2) h(and) g(3) g(on) h(pro) s -(cessor) e(1,) j(the) 150 408 y(con) m(ten) m(ts) j(of) f(the) f(arra) m -(y) p Fo 31 w(mapA) p Fs 30 w(on) g(b) s(oth) f(pro) s(cessors) h(are) p -Fo 1656 645 a(mapA) p Fs 25 w(:) 25 b(0) 31 b(1) g(1) f(0) 275 -798 y(Let) 45 b(us) g(use) g(the) h(notation) p Fo 45 -w(mem-address\(i\)) p Fs 46 w(to) g(denote) g(the) f(memory) h(lo) s -(cation) f(of) g(the) h(\014rst) 150 908 y(elemen) m(t) d(in) e(column) -g(i.) p Fo 76 w(W) -8 b(e) 43 b(assume) f(that) h(the) g(data) g(for) f -(column) g(i) h(are) g(stored) g(in) f(consecutiv) m(e) 150 -1017 y(memory) 31 b(lo) s(cations.) p Fs 275 1144 a(The) e(con) m(ten) m -(t) k(of) d(the) h(one) f(dimensional) e(arra) m(y) j(of) f(p) s(oin) m -(ters) p Fo 30 w(ptr) p Fs 30 w(on) g(pro) s(cessor) g(0) h(is) p -Fo 1065 1282 a(pro) s(c0) p Fs 25 w(:) p Fo 26 w(ptr) p -Fs 25 w(:) p Fo 25 w(mem) p Fq 20 w(\000) p Fo 20 w(addr) p -Fs(\() p Fo(1) p Fs(\)) p Fo 61 w(mem) p Fq 20 w(\000) p -Fo 20 w(addr) p Fs(\() p Fo(4) p Fs(\)) 150 1421 y(and,) f(the) h(con) m -(ten) m(t) h(of) e(the) h(one) g(dimensional) c(arra) m(y) k(of) g(p) s -(oin) m(ters) p Fo 29 w(ptr) p Fs 30 w(on) f(pro) s(cessor) g(1) h(is) e -(is) p Fo 1065 1559 a(pro) s(c1) p Fs 25 w(:) p Fo 26 -w(ptr) p Fs 25 w(:) p Fo 25 w(mem) p Fq 20 w(\000) p -Fo 20 w(addr) p Fs(\() p Fo(2) p Fs(\)) p Fo 61 w(mem) p -Fq 20 w(\000) p Fo 20 w(addr) p Fs(\() p Fo(3) p Fs(\)) 275 -1714 y(Notice) j(that) p Fo 32 w(ptr[0]) p Fs 32 w(stores) g(the) f -(starting) g(address) g(of) g(column) f(1) i(and) p Fo -31 w(ptr[1]) p Fs 32 w(stores) g(the) f(starting) 150 -1824 y(address) f(of) h(column) f(4.) 43 b(This) 29 b(is) h(b) s -(ecause) h(column) f(4) h(is) f(the) h(second) g(column) f(of) p -Fo 31 w(A) p Fs 30 w(that) i(pro) s(cessor) f(0) 150 -1934 y(o) m(wns.) 275 2060 y(If) 26 b(w) m(e) h(regard) p -Fo 27 w(ptr[0]) p Fs 28 w(and) p Fo 26 w(ptr[1]) p Fs -28 w(as) g(a) g(C) g(arra) m(y) g(then) g(the) g(con) m(ten) m(ts) h -(of) f(these) g(arra) m(ys) h(on) e(pro) s(cessor) 150 -2170 y(0) 31 b(will) c(b) s(e) p Fo 1493 2406 a(pro) s(c0) p -Fs 26 w(:) p Fo 25 w(ptr) p Fs([) p Fo(0) p Fs(]) f(:) g(1) k(5) h(9) g -(13) p Fo 1470 2542 a(pro) s(c0) p Fs 26 w(:) p Fo 25 -w(ptr) p Fs([) p Fo(1) p Fs(]) 26 b(:) g(4) 31 b(8) f(12) i(16) 275 -2695 y(F) -8 b(or) 33 b(symmetric) f(matrices) g(,) i(w) m(e) f(use) f -(the) h(pac) m(k) m(ed) h(storage) g(format.) 47 b(Here) 34 -b(is) d(an) i(example) f(of) h(the) 150 2805 y(input) 24 -b(data) j(for) f(a) g(column) f(distributed) e(symmetric) i(matrix) h -(stored) g(using) f(only) g(its) g(lo) m(w) m(er) i(triangular) 150 -2915 y(part.) p Fk 1917 3035 a(1) 1917 3139 y(5) 143 -b(6) 1917 3243 y(9) 95 b(10) g(11) 1917 3347 y(13) 47 -b(14) 95 b(15) g(16) p Fs 275 3473 a(If) 40 b(w) m(e) h(put) f(columns) -g(1) h(and) f(4) i(on) e(pro) s(cessor) h(0) g(and) f(columns) g(2) h -(and) f(3) h(on) g(pro) s(cessor) g(1,) j(the) 150 3583 -y(con) m(ten) m(ts) 32 b(of) f(the) f(arra) m(y) p Fo -31 w(mapA) p Fs 30 w(on) g(b) s(oth) f(pro) s(cessors) h(are) p -Fo 1656 3819 a(mapA) p Fs 25 w(:) 25 b(0) 31 b(1) g(1) f(0) 275 -3972 y(The) h(con) m(ten) m(t) i(of) f(the) g(one) g(dimensional) d(p) s -(oin) m(ter) h(arra) m(y) p Fo 33 w(ptr) p Fs 31 w(arra) m(y) i(for) p -Fo 32 w(matrixA) p Fs 32 w(on) f(pro) s(cessor) h(0) 150 -4082 y(is) p Fo 1042 4318 a(pro) s(c0) p Fs 25 w(:) p -Fo 26 w(ptr) p Fs 25 w(:) p Fo 25 w(mem) p Fq 21 w(\000) p -Fo 20 w(addr) p Fs(\() p Fo(1) p Fs(\)) p Fo 60 w(mem) p -Fq 21 w(\000) p Fo 19 w(addr) p Fs(\() p Fo(16) p Fs(\)) 275 -4471 y(The) d(con) m(ten) m(t) k(of) d(the) h(one-dimensional) d(p) s -(oin) m(ter) h(arra) m(y) p Fo 31 w(ptr) p Fs 30 w(on) i(pro) s(cessor) -f(1) g(is) p Fo 1042 4708 a(pro) s(c1) p Fs 25 w(:) p -Fo 26 w(ptr) p Fs 25 w(:) p Fo 25 w(mem) p Fq 21 w(\000) p -Fo 20 w(addr) p Fs(\() p Fo(6) p Fs(\)) p Fo 60 w(mem) p -Fq 21 w(\000) p Fo 19 w(addr) p Fs(\() p Fo(11) p Fs(\)) 275 -4861 y(This) c(is) g(the) i(con) m(ten) m(t) i(of) e(the) g -(one-dimensional) e(arra) m(y) i(of) g(p) s(oin) m(ters) f(that) h(is) f -(exp) s(ected) h(as) g(input) e(b) m(y) 150 4971 y(the) i(C) g -(subroutines.) 38 b(In) 28 b(particular,) f(the) i(matrix) p -Fo 27 w(A) p Fs 28 w(and) p Fo 28 w(B) p Fs 28 w(in) e(the) h(general) g -(symmetric) g(and) g(regular) 150 5080 y(symmetric) i(eigensolv) m(ers) -g(\() p Fo 31 w(PDSPEV) p Fs 29 w(and) p Fo 29 w(PDSPGV) p -Fs 30 w(\)) h(are) g(exp) s(ected) f(in) g(this) f(format) h(as) h -(input.) p Fl 3675 5047 a(4) p 150 5149 1200 4 v 199 -5217 a(4) p Fh 275 5249 a(Note:) p Fj 36 w(In) 26 b(the) g(header) h -(\014les) g(of) h(our) f(co) r(de) g(w) n(e) h(use) e(the) h(term) p -Fi 26 w(") p Fj(double) g(p) r(oin) n(ter.) p Fi(") p -Fj 27 w(This) h(term) e(is) h(confusing) h(and) e(the) 275 -5340 y(user) f(should) h(substitute) f(this) h(with) g(a) p -Fi 26 w(") p Fj 26 w(1-D) f(arra) n(y) h(of) g(p) r(oin) n(ters) g(to) g -(double) g(precision) g(n) n(um) n(b) r(ers.) p Fi(") p -90 rotate dyy eop -%%Page: 13 14 -13 13 bop Fs 150 -116 a(Chapter) 30 b(3:) 41 b(Con) m(ten) m(t:) h(Co) s -(de) 30 b(F) -8 b(unctionalities) 28 b(and) i(Data) i(Structure) 1035 -b(13) p Fg 150 299 a(3.2.3) 63 b(MPI) 41 b(Use) p Fs -275 491 a(The) 31 b(reader) i(can) g(disregard) e(this) g(section) i -(if) e(they) i(are) f(using) f(TCGMSG) i(or) f(In) m(tel) g(NX) h(for) f -(com-) 150 601 y(m) m(unication.) 275 736 y(The) d(P) m(eIGS) g -(implemen) m(tation) g(of) g(MPI) h(do) s(es) f(NOT) g(supp) s(ort) p -Fo 28 w(heterogeneous) p Fs 31 w(net) m(w) m(orks) h(of) g(com-) 150 -845 y(puters,) h(but) f(DOES) h(supp) s(ort) p Fo 29 -w(homogeneous) p Fs 32 w(net) m(w) m(orks) h(of) f(computers.) 42 -b(In) 31 b(particular,) f(MPI) h(nev) m(er) 150 955 y(kno) m(ws) 40 -b(the) h(real) f(data) h(t) m(yp) s(e) f(of) h(the) f(message,) 45 -b(a) 40 b(generic) h(MPI) p 2473 955 28 4 v 32 w(BYTE) g(t) m(yp) s(e) f -(is) g(used) f(b) m(y) h(P) m(eIGS,) 150 1064 y(hence) 33 -b(MPI) f(cannot) h(correctly) g(deal) f(with) f(di\013eren) m(t) h -(binary) f(represen) m(tations) h(of) h(data) g(on) f(di\013eren) m(t) -150 1174 y(computers.) 275 1308 y(P) m(eIGS) 48 b(do) s(es) f(not) i -(use) e(MPI) h(comm) m(unicators) g(explicitly) -8 b(.) 92 -b(Instead,) 52 b(to) d(use) f(MPI) g(one) g(sim-) 150 -1418 y(ply) e(c) m(hanges) i(the) f(de\014nition) e(of) i(the) p -Fo 48 w(map) p Fs 46 w(arra) m(ys) h(sligh) m(tly) -8 -b(.) 90 b(In) 46 b(particular,) k(when) c(using) g(MPI) p -Fo 150 1528 a(map\(i\)) 33 b(=) f(p) p Fs 31 w(means) g(that) h(column) -e(\(ro) m(w\)) p Fo 34 w(i) p Fs 32 w(is) g(stored) i(on) f(the) g(pro) -s(cessor) g(whic) m(h) f(has) p Fo 32 w(rank) h(p) p -Fs 32 w(in) f(the) p Fo 150 1637 a(MPI) p 339 1637 28 -5 v 33 w(Comm) p 635 1637 V 33 w(W) -8 b(orld) p Fs 34 -w(comm) m(unicator.) 51 b(Ev) m(erything) 33 b(else) g(is) g(iden) m -(tical) f(to) j(the) e(non-MPI) h(case.) 51 b(The) 150 -1747 y(pro) s(cessors) 26 b(o) m(wning) h(a) g(matrix) f(ma) m(y) i(b) s -(e) e(part) h(of) g(a) g(comm) m(unicator) h(other) f(than) p -Fo 27 w(MPI) p 3155 1747 V 33 w(Comm) p 3451 1747 V 32 -w(W) -8 b(orld) p Fs(,) 150 1856 y(but) 47 b(the) g(ranks) g(stored) g -(in) f(the) p Fo 47 w(map) p Fs 47 w(arra) m(ys) i(MUST) f(b) s(e) f -(the) i(ranks) e(of) i(the) f(pro) s(cessors) g(in) f(the) p -Fo 150 1966 a(MPI) p 339 1966 V 33 w(Comm) p 635 1966 -V 33 w(W) -8 b(orld) p Fs 44 w(comm) m(unicator.) 82 -b(The) 44 b(P) m(eIGS) g(routines) f(then) h(do) g(all) f(comm) m -(unication) g(us-) 150 2076 y(ing) h(the) p Fo 44 w(MPI) p -675 2076 V 33 w(Comm) p 971 2076 V 33 w(W) -8 b(orld) p -Fs 45 w(comm) m(unicator,) 48 b(but) c(restricting) f(comm) m -(unication) h(to) h(only) e(those) 150 2185 y(pro) s(cessors) 30 -b(listed) f(in) g(one) h(of) h(the) p Fo 31 w(map) p -Fs 29 w(arra) m(ys) g(passed) f(to) h(the) g(P) m(eIGS) f(routines.) p -90 rotate dyy eop -%%Page: 14 15 -14 14 bop Fs 150 -116 a(14) 3256 b(P) m(eIGS) p 90 rotate -dyy eop -%%Page: 15 16 -15 15 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(15) p Fp 150 299 a(4) 80 b(Calling) 56 -b(Syn) l(tax) p Fr 150 682 a(4.1) 68 b(Lev) l(el) 46 -b(I) f(Subroutines) p Fs 275 881 a(The) c(P) m(eIGS) h(pac) m(k) -5 -b(age) 43 b(has) f(t) m(w) m(o) h(main) d(routines) h(for) g(the) h -(solution) e(of) i(dense,) i(real) e(symmetric) 150 991 -y(eigensolv) m(ers:) p Fo 41 w(PDSPGV) p Fs 31 w(and) p -Fo 30 w(PDSPEV) p Fs 30 w(for) 30 b(the) h(generalized) g(and) f -(standard) g(eigenproblems.) 40 b(All) 150 1100 y(of) 31 -b(these) g(routines) e(can) i(b) s(e) f(called) g(from) g(either) g -(fortran) g(or) h(C) f(and) g(do) h(extensiv) m(e) g(c) m(hec) m(king) g -(of) g(input) 150 1210 y(data.) 41 b(See) 31 b(section) g(6) f(for) g -(more) h(ab) s(out) f(error) g(handling.) 275 1350 y(The) f(reduction) g -(algorithm,) g(from) g(the) h(general) g(symmetric) g(eigensystem) g -(problem) e(to) i(the) h(stan-) 150 1460 y(dard) h(eigensystem) h(used) -g(in) e(this) h(section,) j(is) d(to) i(in) m(v) m(ert) f(the) g -(Choleski) e(factor) p Fo 34 w(L) p Fs 33 w(of) p Fo -33 w(B) p Fs 33 w(and) h(p) s(erform) 150 1569 y(panel) d(blo) s(c) m -(k) m(ed) i(matrix) e(conjugation) i(to) g(arriv) m(e) f(at) p -Fo 31 w(L) p Ff 2044 1536 a(\000) p Fe(1) p Fo 2137 1569 -a(AL) p Ff 2261 1536 a(\000) p Fe(t) p Fn 2346 1569 a(:) p -Fs 275 1710 a(Since) i(the) i(scratc) m(h) g(arra) m(ys) g(are) g(dep) s -(enden) m(t) f(on) g(the) h(distribution) c(of) j(matrix) g(en) m -(tries) h(across) g(the) 150 1819 y(pro) s(cessors) c(P) m(eIGS) h(pro) -m(vides) f(a) h(subroutine,) e(FMEMREQ) i(in) e(F) -8 -b(ortran) 32 b(and) e(memreq) p 3234 1819 28 4 v 63 w(in) g(C,) g(whic) -m(h) 150 1929 y(returns) 37 b(the) h(dimensions) e(of) i(the) h(in) m -(teger,) h(double) d(precision,) i(and) e(p) s(oin) m(ter) g(arra) m -(ys) i(that) g(are) f(nec-) 150 2039 y(essary) c(for) g(the) g -(computation.) 51 b(The) 33 b(solv) m(er) p Fo 34 w(PDSPEV) p -Fs(,) p Fo 33 w(PDSPEVX) p Fs(,) p Fo 32 w(PDSPTRI) p -Fs(,) p Fo 34 w(PDSPGV) p Fs(,) h(and) p Fo 150 2148 -a(PDSPGVX) p Fs 30 w(are) c(curren) m(tly) g(supp) s(orted.) p -Fl 1599 2115 a(1) p Fs 275 2289 a(The) 36 b(requested) g(eigensystem) h -(is) f(returned) g(to) h(the) g(user) f(in) g(the) h(follo) m(wing) e -(manner.) 59 b(Let's) 37 b(sa) m(y) 150 2398 y(that) 42 -b(the) f(dimension) d(of) j(the) g(matrix) f(is) p Fo -40 w(n) p Fs 41 w(and) g(that) i(the) f(user) f(allo) s(cates) h(an) g -(arra) m(y) p Fo 41 w(ev) -5 b(al) p Fs 42 w(for) 41 -b(the) 150 2508 y(eigen) m(v) -5 b(alues,) 36 b(an) f(arra) m(y) p -Fo 35 w(matrixZ) p Fs 35 w(for) g(the) g(eigen) m(v) m(ector) i(and) e -(an) f(arra) m(y) p Fo 36 w(mapZ) p Fs 34 w(for) g(the) i(distribution) -150 2617 y(of) h(the) h(eigen) m(v) m(ectors) h(across) f(the) g(pro) s -(cessors.) 60 b(P) m(eIGS) 38 b(returns) e(all) g(the) i(requested) f -(eigen) m(v) -5 b(alues) 37 b(to) 150 2727 y(all) j(the) h(pro) s -(cessors) g(in) f(the) h(list) p Fo 40 w(mapZ) p Fs(.) f(P) m(eIGS) h -(also) g(returns) f(the) i(list) p Fo 39 w(mapZ) p Fs(,) f(v) m(ery) g -(lik) m(ely) f(to) i(b) s(e) 150 2836 y(di\013eren) m(t) 27 -b(than) g(the) h(input) d(list,) i(whic) m(h) f(informs) f(the) j -(calling) e(routine) g(whic) m(h) g(pro) s(cessor) h(stores) h(whic) m -(h) 150 2946 y(eigen) m(v) m(ector.) 55 b(Supp) s(ose) 33 -b(that) i(the) g(i-th) e(eigen) m(v) m(ector) k(of) e(A) f(is) g(the) g -(j-th) h(eigen) m(v) m(ector) h(of) f(A) f(stored) h(on) 150 -3056 y(the) j(curren) m(t) f(pro) s(cessor.) 61 b(Then,) 38 -b(the) g(eigenpair) e(for) h(the) g(i-th) g(eigen) m(v) -5 -b(alue) 37 b(is) g(giv) m(en) g(b) m(y) p Fo 37 w(\() h(ev) -5 -b(al\(i\),) 41 b(\() 150 3165 y(matrixZ\(j*n) p Fk(+) p -Fo(1\),) 31 b(matrixZ\(j*n) p Fk(+) p Fo(2\),) h(...,) f(matrixZ\(\(j) p -Fk(+) p Fo(1\)*n\)\)\)) p Fs(.) 275 3306 y(The) c(C) h(user) f(can) h -(replace) p Fo 29 w(matrixZ) p Fs 28 w(ab) s(o) m(v) m(e) h(as) f(a) h -(one-dimensional) d(arra) m(y) i(of) g(p) s(oin) m(ters) f(to) p -Fo 29 w(double) p Fs(,) 150 3415 y(sa) m(y) p Fo 31 w(v) m(ecZ) p -Fs(.) k(Then) f(the) g(i-th) g(eigenpair) f(\(in) g(C) h(indexing\)) e -(is) i(returned) f(as) p Fo 30 w(\(ev) -5 b(al[i],) 33 -b(v) m(ecZ[j]\)) p Fs 32 w(where) d(the) 150 3525 y(i-th) g(eigen) m(v) -m(ector) i(of) p Fo 31 w(A) p Fs 30 w(is) d(again) i(the) f(j-th) g -(eigen) m(v) m(ector) j(that) e(is) e(stored) i(on) f(this) f(pro) s -(cessor.) 275 3665 y(P) m(eIGS) e(pro) m(vides) f(a) i(utilit) m(y) e -(FIL) p 1409 3665 V 32 w(MAPVEC) i(\() f(F77) i(\)) e(and) g(\014l) p -2431 3665 V 31 w(map) m(v) m(ec) p 2756 3665 V 34 w(\() h(C) f(\)) g -(whic) m(h) f(returns) g(the) i(i) 150 3775 y(and) h(j) g(corresp) s -(ondence) g(b) s(et) m(w) m(een) h(the) f(global) g(matrix) g(index) f -(i) h(and) f(the) i(lo) s(cal) f(matrix) f(storage) j(index) 150 -3884 y(j.) 275 4025 y(Here's) i(an) h(example) e(of) i(ho) m(w) p -Fo 33 w(FMEMREQ) p Fs 34 w(and) p Fo 32 w(PDSPEV) p Fs -32 w(can) g(b) s(e) e(called) h(in) f(F) -8 b(ortran) 34 -b(to) g(solv) m(e) 150 4134 y(the) d(standard) e(symmetric) h -(eigensystem) g(problem) p Fo 29 w(Ax) p Fs 25 w(=) p -Fn 25 w(\025) p Fo(x) p Fs 30 w(.) 275 4275 y(Let) p -Fo 22 w(mapA) p Fs 22 w(and) p Fo 22 w(mapZ) p Fs 21 -w(b) s(e) 22 b(in) m(teger) g(arra) m(ys) h(of) g(dimension) p -Fo 19 w(n) p Fs 22 w(whic) m(h) e(con) m(tain) i(the) g(data) g -(distribution) 150 4384 y(information.) 39 b(Let) p Fo -30 w(isize) p Fs 30 w(b) s(e) 29 b(the) g(parameter) h(holding) e(the) h -(in) m(teger) h(scratc) m(h) g(arra) m(y) g(size.) 41 -b(Let) p Fo 29 w(rsize) p Fs 31 w(b) s(e) 150 4494 y(the) 24 -b(parameter) g(holding) e(the) i(double) f(precision) f(scratc) m(h) j -(arra) m(y) f(size.) 38 b(Let) p Fo 25 w(ptr) p 2883 -4494 28 5 v 32 w(size) p Fs 25 w(b) s(e) 23 b(the) h(parameter) 150 -4604 y(holding) 32 b(the) i(size) g(of) h(the) f(1) h(dimensional,) d -(double) h(precision) f(arra) m(y) j(whic) m(h) p Fo -33 w(PDSPEV) p Fs 33 w(will) c(con) m(v) m(ert) 150 4713 -y(to) f(a) f(scratc) m(h) h(arra) m(y) f(of) g(p) s(oin) m(ters) f(to) h -(double) e(precision) g(n) m(um) m(b) s(ers.) 39 b(F) -8 -b(or) 30 b(this) e(example,) p Fo 29 w(mapB) p Fs 27 -w(can) i(b) s(e) 150 4823 y(empt) m(y) 25 b(or) f(just) g(a) h(dumm) m -(y) e(v) -5 b(ariable.) 38 b(An) 24 b(in) m(teger) h(arra) m(y) p -Fo 25 w(iscratc) m(h\(1:3*n\)) p Fs 28 w(is) e(used) h(for) g(in) m -(teger) h(scratc) m(h) 150 4932 y(space.) 40 b(On) 26 -b(output,) p Fo 27 w(FMEMREQ) p Fs 27 w(returns) g(the) h(dimensions) d -(of) j(the) g(scratc) m(h) g(memory) g(necessary) g(for) 150 -5042 y(the) c(calculations) f(in) f(the) i(v) -5 b(ariables) p -Fo 22 w(isize) p Fs(,) p Fo 25 w(rsize) p Fs(,) p Fo -26 w(ptr) p 1985 5042 V 32 w(size) p Fs(.) 39 b(The) 23 -b(parameter) p Fo 23 w(it) m(yp) s(e) g(=) f(0) p Fs -24 w(indicates) f(that) p 150 5149 1200 4 v Fl 199 5217 -a(1) p Fj 275 5249 a(W) -6 b(e) 19 b(are) i(curren) n(tly) e(w) n -(orking) i(on) f(reducing) g(the) g(memory) e(requiremen) n(ts) h(for) i -(the) f(selected) g(eigensystem) g(problem\(see) 275 -5340 y(section) 26 b(7) g(Bug) g(1) g(\).) p 90 rotate -dyy eop -%%Page: 16 17 -16 16 bop Fs 150 -116 a(16) 3256 b(P) m(eIGS) p Fo 150 -299 a(PDSPGV) p Fs 33 w(or) p Fo 33 w(PDSPGVX) p Fs 32 -w(is) 33 b(to) h(b) s(e) e(called,) p Fo 33 w(it) m(yp) s(e) p -Fs 34 w(=) h(1) h(indicates) e(that) p Fo 34 w(PDSPEV) p -Fs 31 w(or) p Fo 34 w(PDSPEVX) p Fs 150 408 a(is) d(to) j(b) s(e) d -(called,) h(and) p Fo 30 w(it) m(yp) s(e) p Fs 31 w(=) g(2) h -(indicates) e(that) p Fo 31 w(PDSPTRI) p Fs 30 w(is) g(to) i(b) s(e) f -(called.) 275 547 y(The) 23 b(eigen) m(v) -5 b(alues) 24 -b(are) g(returned) f(in) f(an) i(arra) m(y) p Fo 25 w(ev) -5 -b(al) p Fs 24 w(on) 24 b(all) f(the) h(participating) e(pro) s(cessors) -h(\(those) i(in) p Fo 150 657 a(mapA) p Fs 30 w(or) p -Fo 31 w(mapZ) p Fs(\)) 30 b(with) g(the) h(eigen) m(v) m(ectors) i -(returned) d(using) f(a) j(one-dimensional) c(arra) m(y) k(in) d(the) j -(same) 150 767 y(manner) f(as) h(the) g(input) e(matrices) i(except) g -(that) h(it) e(is) g(not) h(in) e(a) j(symmetric) e(format.) 45 -b(It) 32 b(is) f(imp) s(ortan) m(t) 150 876 y(to) f(note) h(that) p -Fo 30 w(mapZ) p Fs 28 w(on) f(exit) f(from) h(the) f(v) -5 -b(arious) 29 b(P) m(eIGS) h(routines) e(will) f(generally) i(b) s(e) g -(di\013eren) m(t) g(than) 150 986 y(it) h(w) m(as) h(on) f(en) m(try) h -(\(i.e.,) g(the) f(output) g(arra) m(y) h(will) d(b) s(e) h(a) i(p) s -(erm) m(utation) f(of) g(the) h(input) d(arra) m(y\).) p -Fk 772 1119 a(integer) 46 b(isize,) g(rsize,) g(ptrsize,) f(itype,) h -(info) 772 1222 y(integer) g(iscratch\(n\)) 772 1326 -y(integer) g(iscrat\(*\)) 772 1430 y(integer) g(mapA\(*\),) f -(mapZ\(*\)) 772 1534 y(double) h(precision) f(matrixA\(*\),) g -(matrixZ\(*\),) g(eval\(*\)) 772 1638 y(double) h(precision) f -(dblptr\(*\)) 390 1741 y(c) 390 1845 y(c) i(see) g(note) g(on) g -(portability) 390 1949 y(c) 772 2053 y(itype) f(=) i(1) 772 -2156 y(call) e(memreq\() g(itype,) g(n,) i(mapA,) e(mapB,) g(mapZ,) h -(isize,) f(rsize,) 629 2260 y($) 333 b(ptr_size,) 46 -b(iscratch\)) 390 2364 y(c) 390 2468 y(c) h(make) g(sure) g(enough) f -(memory) g(was) h(allocated) e(for) i(the) g(scratch) f(space;) 390 -2572 y(c) h(at) h(least) e(as) h(much) g(as) g(requested) e(in) i -(isize,) g(rsize,) f(and) h(ptr_size) 390 2675 y(c) 772 -2779 y(call) f(pdspev\() g(n,) h(matrixA,) f(mapA,) g(matrixZ,) g -(mapZ,) g(eval,) h(iscrat,) 676 2883 y(1) 143 b(isize,) 46 -b(dblptr,) g(ptr_size,) f(scratch,) h(rsize,) g(info) h(\)) 390 -2987 y(c) 390 3090 y(c) 390 3194 y(c) p Fs 275 3333 a(Here's) e(an) g -(example) f(of) h(ho) m(w) p Fo 45 w(PDSPGV) p Fs 44 -w(can) h(b) s(e) e(called) g(in) f(C.) i(Assume) f(that) p -Fo 46 w(mapA[0:n-1]) p Fs(,) p Fo 150 3443 a(mapB[0:n-1]) p -Fs 31 w(and) p Fo 30 w(mapZ[0:n-1]) p Fs 31 w(ha) m(v) m(e) 32 -b(b) s(een) d(allo) s(cated) i(and) f(assigned) f(v) -5 -b(alues.) p Fk 772 3680 a(int) 47 b(itype,) f(indx,) g(info;) 772 -3783 y(int) h(n,) g(isize,) f(rsize,) g(ptr_size;) 772 -3887 y(int) h(*mapA,) f(*mapZ,) g(*mapB;) 772 3991 y(int) h(*iscratch;) -772 4198 y(double) f(**matrixA,) f(**matrixB,) g(**matrixZ;) 772 -4302 y(double) h(*iptr,) g(*scratch;) 772 4510 y(extern) g(void) h -(memreq_\(\),) e(pdspgv\(\);) 390 4717 y(...) 772 4821 -y(/*) 867 4925 y(input) i(matrixA,) e(matrixB,) h(matrixZ) g(in) h(the) -g(manner) f(cited) 867 5029 y(in) h(the) g(C) h(input) e(section) 772 -5132 y(*/) 390 5236 y(...) p 90 rotate dyy eop -%%Page: 17 18 -17 17 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(17) p Fk 390 403 a(/*) 772 506 y(allocate) 45 -b(scratch) h(space) h(for) f(the) h(memory) f(routine) 390 -610 y(*/) 533 818 y(if) h(\(\(itemp) f(=) i(\(int) e(*\)) h(malloc\() f -(n) i(*) f(sizeof\(int\)\)\)) d(==) k(NULL) e(\)) i({) 772 -922 y(fprintf\(stderr,) 43 b(") 48 b(ERROR) e(in) h(memory) g -(allocation,) 1106 1025 y(not) g(enough) f(memory) g(for) h(integer) f -(scratch) g(space) g(for) h(memreq) f(\\n"\);) 724 1129 -y(exit\(-1\);) 772 1233 y(}) 390 1544 y(/*) 533 1648 -y(itype) h(=) g(0) g(specifies) f(memory) g(for) h(the) g(general) e -(symmetric) h(eigensystem) e(problem) 390 1752 y(*/) 533 -1959 y(itype) j(=) g(0;) 533 2063 y(memreq_) f(\(&itype,) g(&n,) g -(mapA,) h(mapB,) f(mapZ,) h(&isize,) e(&rsize,) h(&ptr_size,) f -(itemp\);) 533 2167 y(free\(itemp\);) 533 2374 y(if) i(\() h -(\(iscratch) d(=) j(\(int) e(*\)) h(malloc\() f(isize) h(*) g -(sizeof\(int\)\)\)) d(==) j(NULL) g(\){) 676 2478 y(fprintf\(stderr,) d -(") j(ERROR) g(in) g(memory) f(allocation,) 1058 2582 -y(not) h(enough) f(memory) g(for) h(integer) f(scratch) g(space) g -(\\n"\);) 676 2686 y(exit\(-1\);) 533 2790 y(}) 533 3101 -y(if) h(\() h(\(scratch) d(=) j(\(double) e(*\)) h(malloc\() f(rsize) g -(*) h(sizeof\(double\)\)\)) d(==) j(NULL) g(\){) 676 -3205 y(fprintf\(stderr,) d(") j(ERROR) g(in) g(memory) f(allocation,) -1058 3308 y(not) h(enough) f(memory) g(for) h(double) f(scratch) g -(space) g(\\n"\);) 676 3412 y(exit\(-1\);) 533 3516 y(}) 485 -3724 y(if) i(\() f(\(iptr) f(=) i(\(double) e(**\)) h(malloc\() e -(ptr_size) h(*) h(sizeof\(double) e(*\)\)\)) h(==) h(NULL) g(\){) 676 -3827 y(fprintf\(stderr,) d(") j(ERROR) g(in) g(memory) f(allocation,) -1058 3931 y(not) h(enough) f(memory) g(for) h(pointer) f(scratch) g -(space) g(\\n"\);) 581 4035 y(exit\(-1\);) 485 4139 y(}) 390 -4346 y(/*) 485 4450 y(ifact) h(=) g(1) h(specifies) d(that) i(matrix) f -(B) h(contains) f(B) h(and) g(should) f(be) h(Choleski) f(factored) 390 -4554 y(*/) 581 4658 y(ifact) g(=) i(1;) 581 4761 y(pdspgv) e(\(&ifact,) -g(&n,) g(matrixA,) g(mapA,) g(matrixB,) g(mapB,) g(matrixZ,) g(mapZ,) g -(eval,) 1249 4865 y(iscratch,) f(&isize,) h(iptr,) h(&ptr_size) e -(,scratch,) g(&rsize,) h(&info\);) 390 5073 y(...) p -90 rotate dyy eop -%%Page: 18 19 -18 18 bop Fs 150 -116 a(18) 3256 b(P) m(eIGS) p Fr 150 -299 a(4.2) 68 b(PDSPEV:) 45 b(Real) h(Symmetric) f(Eigensystem) i(Solv) -l(er) p Fo 275 505 a(PDSPEV) p Fs 34 w(solv) m(es) 35 -b(the) h(standard) e(real) h(symmetric) g(eigensystem) g(problem:) 49 -b(Giv) m(en) 35 b(a) h(real) f(sym-) 150 615 y(metric) 30 -b(matrix) p Fo 30 w(A) p Fs(,) g(\014nd) f(all) g(its) h(eigen-pairs) f -(\() p Fn(\025;) p Fo 15 w(x) p Fs(\)) j(suc) m(h) e(that) p -Fo 31 w(Ax) p Fs 25 w(=) p Fn 25 w(\025) p Fo(x) p Fs -30 w(.) 275 762 y(In) f(F) -8 b(ortran) 31 b(77) g(the) g(calling) e -(sequences) i(for) f(PDSPEV) g(and) f(PDSPEVX) i(are:) p -Fk 772 905 a(subroutine) 45 b(pdspev\() h(n,) h(vecA,) f(mapA,) h -(vecZ,) f(mapZ,) g(eval,) h(iscratch,) e(iscsize,) 629 -1008 y($) 1002 b(dblptr,) 45 b(ibuffsize,) g(scratch,) h(ssize,) g -(info\)) 724 1216 y(integer) 285 b(n,) 47 b(mapA,) f(mapZ,) g -(iscratch,) g(iscsize,) f(ibuffsize,) g(ssize,) h(info) 724 -1423 y(double) g(precision) 93 b(eval\(*\),) 46 b(scratch\(*\),) e -(vecA\(*\),) i(vecZ\(*\),) g(dblptr\(*\)) 390 1527 y(c) 390 -1631 y(c) h(The) g(input) g(arguments) e(are) i(the) g(same) f(as) i -(in) f(the) g(C) g(code) 390 1735 y(c) g(pdspev) g(except) f(that) g -(one) h(changes) f(the) h(arguments) e(of) i(type) 390 -1839 y(c) 334 b("1-D) 46 b(array) h(of) g(pointers) f(to) h -(DoublePrecision",) c(i.e.,) 390 1942 y(c) k(vecA,) g(vecZ) f(and) h -(dblptr,) f(to) h(type) 390 2046 y(c) g("1-D) g(array) f(of) i(double) e -(precision) f(numbers") h(and) g(store) h(the) g(data) f(in) 390 -2150 y(c) 334 b(these) 46 b(arrays) g(using) h(the) g(packed) f -(storage) f(format) i(described) e(previously.) 390 2254 -y(c) 334 b(Also,) 46 b(when) h(calling) f(from) g(fortran) g(use) h -(FMEMREQ,) f(rather) g(than) g(memreq_,) 390 2357 y(c) 334 -b(to) 47 b(get) g(the) g(required) e(size) i(of) g(workspace) e -(arrays.) 390 2461 y(c) 334 b(Finally,) 45 b(the) i(C) h(code) e -(describes) g(arrays) g(of) h(length) f(n) h(with) g(indices) 390 -2565 y(c) 334 b(of) 47 b(0) g(to) h(n-1,) e(for) h(fortran) f(usage) g -(the) h(indices) f(should) g(be) h(1) h(to) f(n.) 390 -2669 y(c) 772 2811 y(subroutine) e(pdspevx\() g(ivector,) h(irange,) g -(n,) h(vecA,) f(mapA,) 629 2915 y($) 143 b(lb,) 46 b(ub,) h(ilb,) g -(iub,) g(abstol,) 629 3019 y($) 143 b(meigval,) 45 b(vecZ,) h(mapZ,) h -(eval,) f(iscratch,) f(iscsize,) 629 3122 y($) 143 b(dblptr,) 45 -b(ibuffsize,) g(scratch,) h(ssize,) g(info\)) 724 3330 -y(integer) 285 b(ivector,) 45 b(irange,) h(n,) h(mapA,) f(ilb,) h(iub,) -g(meigval,) 629 3434 y($) 668 b(mapZ,) 46 b(iscratch,) f(iscsize,) h -(ibuffsize,) 629 3537 y($) 668 b(ssize,) 46 b(info) 724 -3745 y(double) g(precision) 427 b(lb,) 47 b(ub,) g(abstol,) f -(eval\(*\),) f(scratch\(*\)) 629 3849 y($) 1240 b(vecA\(*\),) 46 -b(vecZ\(*\),) f(dblptr\(*\)) 390 4056 y(c) 390 4160 y(c) i(The) g -(input) g(arguments) e(are) i(the) g(same) f(as) i(in) f(the) g(C) g -(code) 390 4264 y(c) g(pdspevx) f(except) g(that) h(one) g(changes) f -(the) h(arguments) e(of) i(type) 390 4368 y(c) 334 b("1-D) 46 -b(array) h(of) g(pointers) f(to) h(DoublePrecision",) c(i.e.,) 390 -4471 y(c) k(vecA,) g(vecZ) f(and) h(dblptr,) f(to) h(type) 390 -4575 y(c) g("1-D) g(array) f(of) i(double) e(precision) f(numbers") h -(and) g(store) h(the) g(data) f(in) 390 4679 y(c) 334 -b(these) 46 b(arrays) g(using) h(the) g(packed) f(storage) f(format) i -(described) e(previously.) 390 4783 y(c) 334 b(Also,) 46 -b(when) h(calling) f(from) g(fortran) g(use) h(FMEMREQ,) f(rather) g -(than) g(memreq_,) 390 4887 y(c) 334 b(to) 47 b(get) g(the) g(required) -e(size) i(of) g(workspace) e(arrays.) 390 4990 y(c) 334 -b(Finally,) 45 b(the) i(C) h(code) e(describes) g(arrays) g(of) h -(length) f(n) h(with) g(indices) 390 5094 y(c) 334 b(of) 47 -b(0) g(to) h(n-1,) e(for) h(fortran) f(usage) g(the) h(indices) f -(should) g(be) h(1) h(to) f(n.) 390 5198 y(c) 772 5340 -y(subroutine) e(pdspevx\() g(ivector,) h(irange,) g(n,) h(vecA,) f -(mapA,) p 90 rotate dyy eop -%%Page: 19 20 -19 19 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(19) p Fk 629 299 a($) 143 b(lb,) 46 -b(ub,) h(ilb,) g(iub,) g(abstol,) 629 403 y($) 143 b(meigval,) 45 -b(vecZ,) h(mapZ,) h(eval,) f(iscratch,) f(iscsize,) 629 -506 y($) 143 b(dblptr,) 45 b(ibuffsize,) g(scratch,) h(ssize,) g -(info\)) 724 714 y(integer) 285 b(ivector,) 45 b(irange,) h(n,) h -(mapA,) f(ilb,) h(iub,) g(meigval,) 629 818 y($) 668 -b(mapZ,) 46 b(iscratch,) f(iscsize,) h(ibuffsize,) 629 -922 y($) 668 b(ssize,) 46 b(info) 724 1129 y(double) g(precision) 427 -b(lb,) 47 b(ub,) g(abstol,) f(eval\(*\),) f(scratch\(*\)) 629 -1233 y($) 1240 b(vecA\(*\),) 46 b(vecZ\(*\),) f(dblptr\(*\)) 390 -1440 y(c) 390 1544 y(c) i(The) g(input) g(arguments) e(are) i(the) g -(same) f(as) i(in) f(the) g(C) g(code) 390 1648 y(c) g(pdspevx) f -(except) g(that) h(one) g(changes) f(the) h(arguments) e(of) i(type) 390 -1752 y(c) p 90 rotate dyy eop -%%Page: 20 21 -20 20 bop Fs 150 -116 a(20) 3256 b(P) m(eIGS) 275 299 -y(The) 29 b(calling) g(sequence) i(for) f(PDSPEV) g(in) f(C) h(is:) p -Fk 390 462 a(void) 47 b(pdspev\(n,) e(vecA,) h(mapA,) h(vecZ,) f(mapZ,) -g(eval,) h(iscratch,) e(iscsize,) 963 566 y(dblptr,) h(ibuffsize,) f -(scratch,) g(ssize,) h(info\)) 629 774 y(Integer) 570 -b(*n,) 47 b(*mapA,) f(*mapZ,) h(*iscratch,) e(*iscsize,) 1535 -878 y(*ibuffsize,) g(*ssize,) h(*info;) 629 981 y(DoublePrecision) 139 -b(**vecA,) 46 b(**vecZ,) f(*eval,) h(**dblptr,) g(*scratch;) 390 -1189 y(/*) 438 1396 y(*) 95 b(Our) 47 b(parallel) e(version) h(of) h -(LAPACK's) f(dspev.) 438 1708 y(*) 95 b(Purpose) 438 -1812 y(*) g(=======) 438 2019 y(*) g(pdspev) 46 b(computes) g(all) g -(of) i(the) f(eigenvalues) d(and) j(eigenvectors) e(of) i(a) 438 -2123 y(*) 95 b(real) 47 b(symmetric) e(eigenproblem,) f(of) j(the) g -(form) 438 2330 y(*) 95 b(A*x=\(lambda\)) 44 b(*) k(x.) 438 -2538 y(*) 95 b(Here) 47 b(A) g(is) g(assumed) f(to) h(be) g(symmetric.) -438 2642 y(*) 95 b(A) 47 b(uses) g(packed) f(storage.) 438 -2849 y(*) 95 b(Arguments) 438 2953 y(*) g(=========) 438 -3161 y(*) 47 b(The) g(current) f(code) h(assumes) e(mapA) i(and) g -(mapZ) g(each) f(contain) 438 3264 y(*) h(exactly) f(the) h(same) g -(set) f(of) i(processor) d(id's,) h(though) g(not) h(necessarily) 438 -3368 y(*) g(in) g(the) g(same) g(order.) 438 3576 y(*) g(All) g -(arguments) e(are) i(POINTERS) f(to) h(date) g(of) g(the) g(specified) e -(type) i(unless) 438 3680 y(*) g(otherwise) e(mentioned.) 93 -b(In) 47 b(particular,) e(INTEGER) h(=) h(\(Integer) f(*\)) h(and) 438 -3783 y(*) g(DOUBLE) f(PRECISION) g(=) h(\(DoublePrecision) c(*\)) 438 -4095 y(*) k(In) g(the) g(following) f(let:) 438 4198 -y(*) 190 b(n) 286 b(=) 48 b(dimension) d(of) i(matrix) f(A) 438 -4302 y(*) 190 b(me) 238 b(=) 48 b(this) f(processors) e(id) i(\(=) g -(mxmynd_\(\)\)) 438 4406 y(*) 190 b(nprocs) 46 b(=) i(number) e(of) h -(allocated) e(processors) g(\() j(=) f(mxnprc_\(\)\)) 438 -4510 y(*) 190 b(nvecsA) 46 b(=) i(number) e(of) h(entries) f(in) h -(mapA) g(equal) f(to) h(me) 438 4614 y(*) 620 b(\(=) 47 -b(count_list\() e(me,) i(mapA,) f(n) i(\)\)) 438 4717 -y(*) 190 b(nvecsZ) 46 b(=) i(number) e(of) h(entries) f(in) h(mapZ) g -(equal) f(to) h(me) 438 4821 y(*) 620 b(\(=) 47 b(count_list\() e(me,) i -(mapZ,) f(n) i(\)\)) 438 5029 y(*----------------------) o(----) o -(----) o(---) o(----) o(----) o(---) o(----) o(----) o(---) o(----) o -(----) o(--) 438 5236 y(*) 95 b(n) 334 b(\(input\)) 46 -b(INTEGER) 438 5340 y(*) 477 b(The) 47 b(number) f(of) h(rows) g(and) f -(columns) g(of) h(the) g(matrices) f(A) h(and) g(B.) p -90 rotate dyy eop -%%Page: 21 22 -21 21 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(21) p Fk 438 299 a(*) 477 b(N) 47 -b(>=) g(0.) 438 506 y(*) 95 b(vecA) 190 b(\(input/workspace\)) 43 -b(array) j(of) h(pointers) f(to) h(DoublePrecision) 438 -610 y(*) 1336 b(=) 47 b(\(DoublePrecision) d(**\)) j(dimension) e(\() i -(nvecsA) f(\)) 438 714 y(*) 477 b(On) 47 b(entry,) f(vecA[i],) g(i) h -(=) g(0) h(to) f(nvecsA-1,) e(points) h(to) i(an) 438 -818 y(*) 477 b(array) 46 b(containing) f(the) i(lower) f(triangular) f -(part) i(of) g(the) g(i-th) 438 922 y(*) 477 b(column) 46 -b(of) h(A) g(which) g(is) g(owned) f(by) i(this) e(processor.) 93 -b(The) 438 1025 y(*) 477 b(columns) 46 b(of) h(A) g(owned) g(by) g -(this) f(processer) g(are) h(determined) e(by) i(mapA) 438 -1129 y(*) 477 b(\(See) 46 b(below\).) 438 1337 y(*) 477 -b(On) 47 b(exit,) f(the) h(contents) f(of) h(matrixA) f(are) h -(destroyed.) 438 1544 y(*) 95 b(mapA) 190 b(\(input\)) 46 -b(INTEGER) f(array,) h(dimension) g(\(N\)) 438 1648 y(*) 477 -b(mapA\(i\)) 46 b(=) h(the) g(id) g(of) g(the) g(processor) e(which) i -(owns) f(column) h(i) 438 1752 y(*) 954 b(of) 47 b(the) g(A) h(matrix,) -d(i) j(=) f(0) h(to) f(n-1.) 438 1959 y(*) 95 b(vecZ) 190 -b(\(output\)) 45 b(array) i(of) g(pointers) e(to) j(DoublePrecision) 43 -b(\(DoublePreci-) 390 2063 y(sion) k(**\)) 438 2167 y(*) 906 -b(dimension) 46 b(\() h(nvecsZ) f(\)) 438 2271 y(*) 477 -b(On) 47 b(entry,) f(vecZ[i],) g(i) h(=) g(0) h(to) f(nvecsZ-1,) e -(should) h(point) h(to) g(an) 438 2374 y(*) 477 b(array) 46 -b(of) h(length) f(n.) 438 2582 y(*) 477 b(On) 47 b(exit:) 438 -2790 y(*) 572 b(vecZ[i],) 46 b(i) h(=) h(0) f(to) g(nvecsZ-1,) f -(points) g(to) h(the) g(i-th) f(eigenvector) 438 2893 -y(*) 572 b(\(as) 47 b(determined) e(by) i(the) g(exit) g(values) f(in) h -(mapZ\)) f(owned) h(by) g(this) 438 2997 y(*) 572 b(processor.) 438 -3205 y(*) g(The) 47 b(eigenvectors) e(are) h(normalized) f(such) i -(that:) f(Z'*Z) h(=) h(I.) 438 3412 y(*) 95 b(mapZ) 190 -b(\(input/output\)) 44 b(INTEGER) h(array,) i(dimension) e(\(N\)) 438 -3516 y(*) 477 b(On) 47 b(entry:) 438 3724 y(*) 477 b(mapZ\(i\)) 46 -b(=) h(the) g(id) g(of) g(a) h(processor) d(which) h(has) h(room) g -(for) g(the) 438 3827 y(*) 954 b(i-th) 47 b(eigenvector,) d(i) k(=) f -(0) g(to) h(n-1.) 438 3931 y(*) 477 b(On) 47 b(exit:) 438 -4035 y(*) 572 b(mapZ\(i\)) 46 b(=) h(the) g(id) h(of) f(the) g -(processor) e(which) h(actually) g(owns) g(the) h(i-) 390 -4139 y(th) 438 4242 y(*) 1049 b(eigenvector,) 45 b(i) i(=) h(0) f(to) g -(n-1.) 438 4450 y(*) 95 b(eval) 190 b(\(output\)) 45 -b(DOUBLE) h(PRECISION) g(array,) g(dimension) f(\(N\)) 438 -4554 y(*) 477 b(If) 47 b(INFO) g(=) g(0,) g(the) g(eigenvalues) 93 -b(of) 47 b(the) g(matrix) 438 4658 y(*) 477 b(in) 47 -b(no) g(particular) e(order.) 438 4865 y(*) 95 b(iscratch) 45 -b(\(workspace\)) g(INTEGER) h(array,) g(dimension) 438 -4969 y(*) 524 b(Must) 47 b(be) g(>=) g(that) g(returned) f(from) g -(utility) g(routine) g(memreq_) 438 5176 y(*) 95 b(iscsize) e -(\(input\)) 46 b(INTEGER) 438 5280 y(*) 524 b(The) 47 -b(number) f(of) i(usable) e(elements) f(in) i(array) g("iscratch".) p -90 rotate dyy eop -%%Page: 22 23 -22 22 bop Fs 150 -116 a(22) 3256 b(P) m(eIGS) p Fk 438 -299 a(*) 524 b(Must) 47 b(be) g(>=) g(that) g(returned) f(from) g -(utility) g(routine) g(memreq_) 438 506 y(*) 95 b(dblptr) 141 -b(\(workspace\)) 45 b(DoublePrecision) f(pointer) i(to) 438 -610 y(*) 524 b(DoublePrecision) 44 b(\(DoublePrecision) f(**\),) 438 -714 y(*) 524 b(dblprt[0]) 46 b(must) g(point) h(to) g(the) g(start) f -(of) h(an) h(array) e(consising) f(of) 438 818 y(*) 524 -b(pointers) 46 b(to) h(DoublePrecision) d(\(DoublePrecision) f(*\).) 438 -922 y(*) 524 b(Must) 47 b(be) g(>=) g(that) g(returned) f(from) g -(utility) g(routine) g(memreq_) 438 1129 y(*) 95 b(ibuffsize\(input\)) -43 b(INTEGER) 438 1233 y(*) 524 b(The) 47 b(number) f(of) i(usable) e -(elements) f(in) i(array) g("dblptr".) 438 1337 y(*) 524 -b(Must) 47 b(be) g(>=) g(that) g(returned) f(from) g(utility) g -(routine) g(memreq_) 438 1544 y(*) 95 b(scratch) e(\(workspace\)) 45 -b(DOUBLE) h(PRECISION) g(array,) g(dimension) 438 1648 -y(*) 524 b(Must) 47 b(be) g(>=) g(that) g(returned) f(from) g(utility) g -(routine) g(memreq_) 438 1856 y(*) 95 b(ssize) 189 b(\(input\)) 46 -b(INTEGER) 438 1959 y(*) 524 b(The) 47 b(number) f(of) i(usable) e -(elements) f(in) i(array) g("scratch".) 438 2063 y(*) 524 -b(Must) 47 b(be) g(>=) g(that) g(returned) f(in) h(utility) f(routine) f -(memreq_) 438 2271 y(*) 95 b(INFO) 190 b(\(output\)) 45 -b(INTEGER) 438 2478 y(*) 477 b(=) 47 b(0:) 95 b(successful) 45 -b(exit.) 438 2686 y(*) 477 b(-50) 47 b(<=) g(INFO) f(<) i(0,) f(the) g -(-INFOth) f(argument) f(had) i(an) g(illegal) f(value.) 438 -2893 y(*) 477 b(INFO) 46 b(=) i(-51,) 285 b(Input) 46 -b(data) h(which) f(must) h(be) g(the) g(same) g(on) g(all) 438 -2997 y(*) 1288 b(processors) 45 b(is) i(NOT) g(the) g(same) g(on) g -(all) g(processors) 438 3101 y(*) 1288 b(in) 47 b(mapZ.) 438 -3308 y(*) 477 b(=) 47 b(1,) 620 b(Error) 46 b(computing) g(the) h -(eigenvalues) d(of) k(the) 438 3412 y(*) 1288 b(tridiagonal) 45 -b(eigenproblem.) 92 b(In) 47 b(this) g(case) 438 3516 -y(*) 1288 b('pstebz_') 45 b(returned) h(a) h(non-zero) f(info,) g -(whose) 438 3620 y(*) 1288 b(value) 46 b(was) h(printed) f(to) h -(stderr.) 438 3827 y(*) 477 b(=) 47 b(2,) 620 b(Error) 46 -b(computing) g(the) h(eigenvectors) d(of) j(the) 438 -3931 y(*) 1288 b(tridiagonal) 45 b(eigenproblem.) 92 -b(In) 47 b(this) g(case) 438 4035 y(*) 1288 b('pstein') 46 -b(returned) f(a) j(non-zero) d(info,) i(whose) 438 4139 -y(*) 1288 b(value) 46 b(was) h(printed) f(to) h(stderr.) 438 -4346 y(*) 477 b(Any) 47 b(processor) e(with) i(a) g(negative) f(INFO) g -(stops) h(program) e(execution.) 438 4554 y(*) 477 b(If) 47 -b(-50) g(<=) g(INFO) g(<) g(0,) g(then) g(bad) g(data) f(was) h(passed) -f(to) i(this) e(routine) 438 4658 y(*) 1431 b(and) 47 -b(no) g(attempt) f(is) h(made) g(to) g(make) g(sure) f(that) 438 -4761 y(*) 1431 b(INFO) 47 b(is) g(the) g(same) g(on) g(all) g -(processors.) 438 4969 y(*) 477 b(All) 47 b(other) f(INFO) 285 -b(INFO) 47 b(should) f(be) h(the) g(same) g(on) g(all) g(processors) e -(in) 438 5073 y(*) 1431 b(mapA,Z.) 94 b(If) 47 b(this) g(routine) e -(calls) i(a) g(routine) 438 5176 y(*) 1431 b(which) 47 -b(returns) e(a) j(negative) d(info,) i(then) f(info) 438 -5280 y(*) 1431 b(may) 47 b(not) g(be) g(the) g(same) g(on) g(all) g -(processors.) p 90 rotate dyy eop -%%Page: 23 24 -23 23 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(23) p Fk 438 299 a(*) 1431 b(This,) 47 -b(however,) e(should) h(never) h(happen.) 438 403 y -(*----------------------) o(----) o(----) o(---) o(----) o(----) o(---) -o(----) o(----) o(---) o(----) o(----) o(---) o(---) 438 -610 y(*/) p 90 rotate dyy eop -%%Page: 24 25 -24 24 bop Fs 150 -116 a(24) 3256 b(P) m(eIGS) 275 299 -y(The) 29 b(calling) g(sequence) i(for) f(PDSPEVX) g(in) f(C) h(is:) p -Fk 390 462 a(void) 47 b(pdspevx) e(\() j(ivector,) d(irange,) h(n,) h -(vecA,) g(mapA,) f(lb,) h(ub,) g(ilb,) g(iub,) f(abstol,) 676 -566 y(meigval,) g(vecZ,) g(mapZ,) h(eval,) f(iscratch,) f(iscsize,) 676 -670 y(dblptr,) h(ibuffsize,) f(scratch,) h(ssize,) g(info\)) 629 -774 y(Integer) 475 b(*ivector,) 45 b(*irange,) h(*n,) h(*mapA,) f -(*ilb,) g(*iub,) h(*meigval;) 629 878 y(Integer) 475 -b(*mapZ,) 46 b(*iscratch,) f(*iscsize,) g(*ibuffsize,) g(*ssize,) h -(*info;) 629 981 y(DoublePrecision) 91 b(*lb,) 47 b(*ub,) f(*abstol,) g -(*eval,) g(*scratch;) 629 1085 y(DoublePrecision) 91 -b(**vecA,) 46 b(**vecZ,) g(**dblptr;) 390 1293 y(/*) 438 -1500 y(*) 95 b(Our) 47 b(parallel) e(version) h(of) h(LAPACK's) f -(dspevx.) 438 1812 y(*) 95 b(Purpose) 438 1915 y(*) g(=======) 438 -2123 y(*) g(pdspevx) 46 b(computes) f(some) i(or) g(all) g(of) g(the) g -(eigenvalues) e(and,) h(optionally,) 438 2227 y(*) 95 -b(eigenvectors) 44 b(of) k(a) f(real) g(symmetric) e(eigenproblem,) f -(of) j(the) g(form) 438 2434 y(*) 95 b(A*x=\(lambda\)) 44 -b(*) k(x.) 438 2642 y(*) 95 b(Here) 47 b(A) g(is) g(assumed) f(to) h -(be) g(symmetric.) 438 2746 y(*) 95 b(A) 47 b(uses) g(packed) f -(storage.) 438 2953 y(*) 95 b(Arguments) 438 3057 y(*) g(=========) 438 -3264 y(*) 47 b(The) g(current) f(code) h(assumes) e(mapA) i(and) g -(mapZ) g(each) f(contain) 438 3368 y(*) h(exactly) f(the) h(same) g -(set) f(of) i(processor) d(id's,) h(though) g(not) h(necessarily) 438 -3472 y(*) g(in) g(the) g(same) g(order.) 438 3680 y(*) g(All) g -(arguments) e(are) i(POINTERS) f(to) h(date) g(of) g(the) g(specified) e -(type) i(unless) 438 3783 y(*) g(otherwise) e(mentioned.) 93 -b(In) 47 b(particular,) e(INTEGER) h(=) h(\(Integer) f(*\)) h(and) 438 -3887 y(*) g(DOUBLE) f(PRECISION) g(=) h(\(DoublePrecision) c(*\)) 438 -4198 y(*) k(In) g(the) g(following) f(let:) 438 4302 -y(*) 190 b(n) 286 b(=) 48 b(dimension) d(of) i(matrix) f(A) 438 -4406 y(*) 190 b(me) 238 b(=) 48 b(this) f(processors) e(id) i(\(=) g -(mxmynd_\(\)\)) 438 4510 y(*) 190 b(nprocs) 46 b(=) i(number) e(of) h -(allocated) e(processors) g(\() j(=) f(mxnprc_\(\)\)) 438 -4614 y(*) 190 b(nvecsA) 46 b(=) i(number) e(of) h(entries) f(in) h -(mapA) g(equal) f(to) h(me) 438 4717 y(*) 620 b(\(=) 47 -b(count_list\() e(me,) i(mapA,) f(n) i(\)\)) 438 4821 -y(*) 190 b(nvecsZ) 46 b(=) i(number) e(of) h(entries) f(in) h(mapZ) g -(equal) f(to) h(me) 438 4925 y(*) 620 b(\(=) 47 b(count_list\() e(me,) i -(mapZ,) f(n) i(\)\)) 438 5132 y(*----------------------) o(----) o -(----) o(---) o(----) o(----) o(---) o(----) o(----) o(---) o(----) o -(----) o(--) 438 5236 y(*) 95 b(ivector) 46 b(\(input\)) g(INTEGER) 438 -5340 y(*) 477 b(=) 47 b(0:) 191 b(Compute) 45 b(eigenvalues) g(only;) p -90 rotate dyy eop -%%Page: 25 26 -25 25 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(25) p Fk 438 299 a(*) 477 b(=) 47 -b(1:) 191 b(Compute) 45 b(eigenvalues) g(and) i(eigenvectors.) 438 -506 y(*) 95 b(irange) f(\(input\)) 46 b(INTEGER) 438 -610 y(*) 477 b(=) 47 b(1:) 143 b(all) 47 b(eigenvalues) d(will) j(be) g -(found;) 438 714 y(*) 477 b(=) 47 b(2:) 143 b(all) 47 -b(eigenvalues) d(in) k(the) f(half-open) e(interval) g(\(lb,) i(ub]) 438 -818 y(*) 811 b(will) 46 b(be) i(found;) 438 922 y(*) 477 -b(=) 47 b(3:) 143 b(the) 47 b(ilb-th) f(through) g(iub-th) g -(eigenvalues) e(will) j(be) g(found.) 438 1233 y(*) 95 -b(n) 334 b(\(input\)) 46 b(INTEGER) 438 1337 y(*) 477 -b(The) 47 b(number) f(of) h(rows) g(and) f(columns) g(of) h(the) g -(matrices) f(A) h(and) g(B.) 438 1440 y(*) 477 b(N) 47 -b(>=) g(0.) 438 1648 y(*) 95 b(vecA) 190 b(\(input/workspace\)) 43 -b(array) j(of) h(pointers) f(to) h(DoublePrecision) d(\(Dou-) 390 -1752 y(blePrecision) g(**\)) 438 1856 y(*) 1336 b(dimension) 45 -b(\() j(nvecsA) e(\)) 438 1959 y(*) 477 b(On) 47 b(entry,) f(vecA[i],) g -(i) h(=) g(0) h(to) f(nvecsA-1,) e(points) h(to) i(an) 438 -2063 y(*) 477 b(array) 46 b(containing) f(the) i(lower) f(triangular) f -(part) i(of) g(the) g(i-th) 438 2167 y(*) 477 b(column) 46 -b(of) h(A) g(which) g(is) g(owned) f(by) i(this) e(processor.) 93 -b(The) 438 2271 y(*) 477 b(columns) 46 b(of) h(A) g(owned) g(by) g -(this) f(processer) g(are) h(determined) e(by) i(mapA) 438 -2374 y(*) 477 b(\(See) 46 b(below\).) 438 2582 y(*) 477 -b(On) 47 b(exit,) f(the) h(contents) f(of) h(matrixA) f(are) h -(destroyed.) 438 2790 y(*) 95 b(mapA) 190 b(\(input\)) 46 -b(INTEGER) f(array,) h(dimension) g(\(N\)) 438 2893 y(*) 477 -b(mapA\(i\)) 46 b(=) h(the) g(id) g(of) g(the) g(processor) e(which) i -(owns) f(column) h(i) 438 2997 y(*) 954 b(of) 47 b(the) g(A) h(matrix,) -d(i) j(=) f(0) h(to) f(n-1.) 438 3205 y(*) 95 b(lb) 286 -b(\(input\)) 46 b(DOUBLE) g(PRECISION) 438 3308 y(*) 477 -b(If) 47 b(IRANGE=2,) 93 b(the) 47 b(lower) f(bound) h(of) g(the) g -(interval) e(to) i(be) h(searched) 438 3412 y(*) 477 -b(for) 47 b(eigenvalues.) 92 b(Not) 47 b(referenced) e(if) i(IRANGE) f -(=) h(1) h(or) f(3,) g(but) 438 3516 y(*) 477 b(must) 46 -b(not) h(be) g(a) h(pointer) e(to) h(NULL.) 438 3724 -y(*) 95 b(ub) 286 b(\(input\)) 46 b(DOUBLE) g(PRECISION) 438 -3827 y(*) 477 b(If) 47 b(IRANGE=2,) 93 b(the) 47 b(upper) f(bound) h -(of) g(the) g(interval) e(to) i(be) h(searched) 438 3931 -y(*) 477 b(for) 47 b(eigenvalues.) 92 b(Not) 47 b(referenced) e(if) i -(IRANGE) f(=) h(1) h(or) f(3,) g(but) 438 4035 y(*) 477 -b(must) 46 b(not) h(be) g(a) h(pointer) e(to) h(NULL.) 438 -4242 y(*) 95 b(ilb) 238 b(\(input\)) 46 b(INTEGER) 438 -4346 y(*) 477 b(If) 47 b(IRANGE=3,) 93 b(the) 47 b(index) f(\(from) h -(smallest) e(to) i(largest\)) f(of) h(the) 438 4450 y(*) 477 -b(smallest) 45 b(eigenvalue) g(to) i(be) h(returned.) 93 -b(ilb) 47 b(>=) g(1.) 438 4554 y(*) 477 b(Not) 47 b(referenced) e(if) i -(IRANGE) f(=) h(1) h(or) f(2,) g(but) 438 4658 y(*) 477 -b(must) 46 b(not) h(be) g(a) h(pointer) e(to) h(NULL.) 438 -4865 y(*) 95 b(iub) 238 b(\(input\)) 46 b(INTEGER) 438 -4969 y(*) 477 b(If) 47 b(RANGE=3,) e(the) i(index) g(\(from) f -(smallest) g(to) h(largest\)) e(of) j(the) 438 5073 y(*) 477 -b(largest) 46 b(eigenvalue) f(to) i(be) g(returned.) 93 -b(min\(ilb,N\)) 45 b(<=) i(iub) g(<=) g(N.) 438 5176 -y(*) 477 b(Not) 47 b(referenced) e(if) i(IRANGE) f(=) h(1) h(or) f(2,) g -(but) 438 5280 y(*) 477 b(must) 46 b(not) h(be) g(a) h(pointer) e(to) h -(NULL.) p 90 rotate dyy eop -%%Page: 26 27 -26 26 bop Fs 150 -116 a(26) 3256 b(P) m(eIGS) p Fk 438 -403 a(*) 95 b(abstol) f(\(input\)) 46 b(DOUBLE) g(PRECISION) 438 -506 y(*) 477 b(The) 47 b(absolute) e(error) i(tolerance) e(for) i(the) g -(eigenvalues.) 438 610 y(*) 477 b(An) 47 b(approximate) e(eigenvalue) g -(is) i(accepted) e(as) j(converged) 438 714 y(*) 477 -b(when) 46 b(it) i(is) f(determined) e(to) i(lie) g(in) g(an) g -(interval) f([a,b]) 438 818 y(*) 477 b(of) 47 b(width) f(less) h(than) g -(or) g(equal) f(to) 438 1025 y(*) 859 b(ABSTOL) 46 b(+) h(EPS) g(*) 143 -b(max\() 47 b(|a|,|b|) e(\)) j(,) 438 1233 y(*) 477 b(where) 46 -b(EPS) h(is) g(the) g(machine) f(precision.) 93 b(If) 47 -b(ABSTOL) f(is) h(less) g(than) 438 1337 y(*) 477 b(or) 47 -b(equal) f(to) h(zero,) g(then) 94 b(EPS*|T|) g(will) 46 -b(be) i(used) e(in) h(its) g(place,) 438 1440 y(*) 477 -b(where) 46 b(|T|) h(is) g(the) g(1-norm) f(of) h(the) g(tridiagonal) e -(matrix) h(obtained) 438 1544 y(*) 477 b(by) 47 b(reducing) e(matrix) i -(A) g(to) g(tridiagonal) e(form.) 438 1752 y(*) 477 b(See) 47 -b("Computing) e(Small) h(Singular) g(Values) g(of) h(Bidiagonal) e -(Matrices) 438 1856 y(*) 477 b(with) 46 b(Guaranteed) f(High) i -(Relative) f(Accuracy,") f(by) i(Demmel) f(and) 438 1959 -y(*) 477 b(Kahan,) 46 b(LAPACK) g(Working) g(Note) g(#3.) 438 -2167 y(*) 95 b(meigval) 46 b(\(output\)) f(INTEGER) 438 -2271 y(*) 477 b(The) 47 b(total) f(number) g(of) h(eigenvalues) e -(found.) 94 b(0) 47 b(<=) g(meigval) f(<=) h(N.) 438 -2374 y(*) 477 b(If) 47 b(IRANGE) f(=) h(1,) 143 b(M) 48 -b(=) f(N,) g(and) g(if) g(RANGE) g(=) g(3,) 143 b(M) 47 -b(=) h(IUB-ILB+1.) 438 2582 y(*) 95 b(vecZ) 190 b(\(output\)) 45 -b(array) i(of) g(pointers) e(to) j(DoublePrecision) 43 -b(\(DoublePreci-) 390 2686 y(sion) k(**\)) 438 2790 y(*) 906 -b(dimension) 46 b(\() h(nvecsZ) f(\)) 438 2893 y(*) 477 -b(On) 47 b(entry,) f(vecZ[i],) g(i) h(=) g(0) h(to) f(nvecsZ-1,) e -(should) h(point) h(to) g(an) 438 2997 y(*) 477 b(array) 46 -b(of) h(length) f(n.) 438 3205 y(*) 477 b(On) 47 b(exit:) 438 -3412 y(*) 572 b(vecZ[i],) 46 b(i) h(=) h(0) f(to) g(nvecsZ-1,) f -(points) g(to) h(the) g(i-th) f(eigenvector) 438 3516 -y(*) 572 b(\(as) 47 b(determined) e(by) i(the) g(exit) g(values) f(in) h -(mapZ\)) f(owned) h(by) g(this) 438 3620 y(*) 572 b(processor.) 438 -3827 y(*) g(The) 47 b(eigenvectors) e(are) h(normalized) f(such) i -(that:) f(Z'*Z) h(=) h(I.) 438 4035 y(*) 95 b(mapZ) 190 -b(\(input/output\)) 44 b(INTEGER) h(array,) i(dimension) e(\(N\)) 438 -4139 y(*) 477 b(On) 47 b(entry:) 438 4346 y(*) 477 b(mapZ\(i\)) 46 -b(=) h(the) g(id) g(of) g(a) h(processor) d(which) h(has) h(room) g -(for) g(the) 438 4450 y(*) 954 b(i-th) 47 b(eigenvector,) d(i) k(=) f -(0) g(to) h(n-1) f(\(current) e(code) 438 4554 y(*) 954 -b(requires) 46 b(this) g(even) h(when) f(computing) g(only) g(some) h -(eigenvalues.) 438 4658 y(*) 477 b(On) 47 b(exit:) 438 -4761 y(*) 572 b(mapZ\(i\)) 46 b(=) h(the) g(id) h(of) f(the) g -(processor) e(which) h(actually) g(owns) g(the) h(i-) 390 -4865 y(th) 438 4969 y(*) 1049 b(eigenvector,) 45 b(i) i(=) h(0) f(to) g -(n-1.) 438 5176 y(*) 95 b(eval) 190 b(\(output\)) 45 -b(DOUBLE) h(PRECISION) g(array,) g(dimension) f(\(N\)) 438 -5280 y(*) 477 b(If) 47 b(INFO) g(=) g(0,) g(the) g(eigenvalues) 93 -b(of) 47 b(the) g(matrix) p 90 rotate dyy eop -%%Page: 27 28 -27 27 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(27) p Fk 438 299 a(*) 477 b(in) 47 -b(no) g(particular) e(order.) 438 506 y(*) 95 b(iscratch) 45 -b(\(workspace\)) g(INTEGER) h(array,) g(dimension) 438 -610 y(*) 524 b(Must) 47 b(be) g(>=) g(that) g(returned) f(from) g -(utility) g(routine) g(memreq_) 438 818 y(*) 95 b(iscsize) e(\(input\)) -46 b(INTEGER) 438 922 y(*) 524 b(The) 47 b(number) f(of) i(usable) e -(elements) f(in) i(array) g("iscratch".) 438 1025 y(*) 524 -b(Must) 47 b(be) g(>=) g(that) g(returned) f(from) g(utility) g -(routine) g(memreq_) 438 1233 y(*) 95 b(dblptr) 141 b(\(workspace\)) 45 -b(DoublePrecision) f(pointer) i(to) 438 1337 y(*) 1097 -b(DoublePrecision) 44 b(\(DoublePrecision) f(**\),) 438 -1440 y(*) 524 b(dblprt[0]) 46 b(must) g(point) h(to) g(the) g(start) f -(of) h(an) h(array) e(consising) f(of) 438 1544 y(*) 524 -b(pointers) 46 b(to) h(DoublePrecision) d(\(DoublePrecision) f(*\).) 438 -1648 y(*) 524 b(Must) 47 b(be) g(>=) g(that) g(returned) f(from) g -(utility) g(routine) g(memreq_) 438 1856 y(*) 95 b(ibuffsize\(input\)) -43 b(INTEGER) 438 1959 y(*) 524 b(The) 47 b(number) f(of) i(usable) e -(elements) f(in) i(array) g("dblptr".) 438 2063 y(*) 524 -b(Must) 47 b(be) g(>=) g(that) g(returned) f(from) g(utility) g -(routine) g(memreq_) 438 2271 y(*) 95 b(scratch) e(\(workspace\)) 45 -b(DOUBLE) h(PRECISION) g(array,) g(dimension) 438 2374 -y(*) 524 b(Must) 47 b(be) g(>=) g(that) g(returned) f(from) g(utility) g -(routine) g(memreq_) 438 2582 y(*) 95 b(ssize) 189 b(\(input\)) 46 -b(INTEGER) 438 2686 y(*) 524 b(The) 47 b(number) f(of) i(usable) e -(elements) f(in) i(array) g("scratch".) 438 2790 y(*) 524 -b(Must) 47 b(be) g(>=) g(that) g(returned) f(in) h(utility) f(routine) f -(memreq_) 438 2997 y(*) 95 b(INFO) 190 b(\(output\)) 45 -b(INTEGER) 438 3205 y(*) 477 b(=) 47 b(0:) 95 b(successful) 45 -b(exit.) 438 3412 y(*) 477 b(-50) 47 b(<=) g(INFO) f(<) i(0,) f(the) g -(-INFOth) f(argument) f(had) i(an) g(illegal) f(value.) 438 -3620 y(*) 477 b(INFO) 46 b(=) i(-51,) 285 b(Input) 46 -b(data) h(which) f(must) h(be) g(the) g(same) g(on) g(all) 438 -3724 y(*) 1288 b(processors) 45 b(is) i(NOT) g(the) g(same) g(on) g -(all) g(processors) 438 3827 y(*) 1288 b(in) 47 b(mapZ.) 438 -4035 y(*) 477 b(=) 47 b(1,) 620 b(Error) 46 b(computing) g(the) h -(eigenvalues) d(of) k(the) 438 4139 y(*) 1288 b(tridiagonal) 45 -b(eigenproblem.) 92 b(In) 47 b(this) g(case) 438 4242 -y(*) 1288 b('pstebz_') 45 b(returned) h(a) h(non-zero) f(info,) g -(whose) 438 4346 y(*) 1288 b(value) 46 b(was) h(printed) f(to) h -(stderr.) 438 4554 y(*) 477 b(=) 47 b(2,) 620 b(Error) 46 -b(computing) g(the) h(eigenvectors) d(of) j(the) 438 -4658 y(*) 1288 b(tridiagonal) 45 b(eigenproblem.) 92 -b(In) 47 b(this) g(case) 438 4761 y(*) 1288 b('pstein') 46 -b(returned) f(a) j(non-zero) d(info,) i(whose) 438 4865 -y(*) 1288 b(value) 46 b(was) h(printed) f(to) h(stderr.) 438 -5073 y(*) 477 b(Any) 47 b(processor) e(with) i(a) g(negative) f(INFO) g -(stops) h(program) e(execution.) 438 5280 y(*) 477 b(If) 47 -b(-50) g(<=) g(INFO) g(<) g(0,) g(then) g(bad) g(data) f(was) h(passed) -f(to) i(this) e(routine) p 90 rotate dyy eop -%%Page: 28 29 -28 28 bop Fs 150 -116 a(28) 3256 b(P) m(eIGS) p Fk 438 -299 a(*) 1431 b(and) 47 b(no) g(attempt) f(is) h(made) g(to) g(make) g -(sure) f(that) 438 403 y(*) 1431 b(INFO) 47 b(is) g(the) g(same) g(on) g -(all) g(processors.) 438 610 y(*) 477 b(All) 47 b(other) f(INFO) 285 -b(INFO) 47 b(should) f(be) h(the) g(same) g(on) g(all) g(processors) e -(in) 438 714 y(*) 1431 b(mapA,Z.) 94 b(If) 47 b(this) g(routine) e -(calls) i(a) g(routine) 438 818 y(*) 1431 b(which) 47 -b(returns) e(a) j(negative) d(info,) i(then) f(info) 438 -922 y(*) 1431 b(may) 47 b(not) g(be) g(the) g(same) g(on) g(all) g -(processors.) 438 1025 y(*) 1431 b(This,) 47 b(however,) e(should) h -(never) h(happen.) 438 1129 y(*----------------------) o(----) o(----) o -(---) o(----) o(----) o(---) o(----) o(----) o(---) o(----) o(----) o -(---) o(---) 438 1337 y(*/) p 90 rotate dyy eop -%%Page: 29 30 -29 29 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(29) p Fr 150 166 a(4.3) 68 b(PDSPGV) 44 -b(and) g(PDSPGVX:) g(Generalized) i(Symmetric) 389 299 -y(Eigensystem) h(Solv) l(er) p Fs 275 489 a(This) 26 -b(is) g(the) i(real) g(general) f(symmetric) h(eigensystem) f(problem:) -38 b(Giv) m(en) 28 b(a) g(real) g(symmetric) f(matrix) p -Fo 150 598 a(A) p Fs 33 w(and) 33 b(a) h(p) s(ositiv) m(e) f -(de\014nite) f(real) i(symmetric) f(matrix) p Fo 33 w(B) p -Fs(,) g(\014nd) f(all) h(its) g(eigen-pairs) f(\() p -Fn(\025;) p Fo 15 w(x) p Fs(\)) j(suc) m(h) e(that) p -Fo 150 708 a(Ax) p Fs 25 w(=) p Fn 25 w(\025) p Fo(Bx) p -Fs 30 w(.) 275 840 y(F) -8 b(or) 33 b(one) h(pro) s(cessor) e(w) m(e) i -(use) f(the) g(standard) f(algorithm) p Fm 32 w(\(c.f.) 50 -b(Wilkinson,) 32 b(J.) h(H.,) h(The) e(Algebraic) 150 -949 y(Eigen) m(v) -5 b(alue) 32 b(Problem,) f(page) i(337-339\)) p -Fs(.) 50 b(F) -8 b(or) 33 b(m) m(ulti-pro) s(cessors) e(w) m(e) h(p) s -(erform) f(the) i(reduction) e(to) i(the) 150 1059 y(standard) 23 -b(eigensystem) i(problem) e(b) m(y) h(computing) f(the) i(in) m(v) m -(erse) f(of) g(the) h(lo) m(w) m(er) f(triangular) f(matrix) g(from) 150 -1169 y(the) 34 b(Choleski) e(factorization,) k(and) d(then) g(p) s -(erform) g(matrix) g(conjugation) h(to) g(obtain) p Fo -33 w(L) p Fd 3226 1136 a(T) p Fo 3278 1169 a(AL) p Ff -3402 1136 a(\000) p Fd(T) p Fn 3506 1169 a(:) p Fo 34 -w(Cur-) 150 1278 y(ren) m(tly) -8 b(,) 27 b(the) d(m) m(ulti-pro) s -(cessor) h(reduction) f(algorithm) h(is) f(used) f(ev) m(en) i(when) e -(using) g(only) h(one) g(pro) s(cessor) p Fs(.) 275 1410 -y(In) 33 b(some) i(applications,) e(the) i(matrix) p -Fo 33 w(B) p Fs 34 w(ma) m(y) g(already) f(ha) m(v) m(e) h(b) s(een) f -(factored) h(and) e(the) i(in) m(v) m(erse) f(of) 150 -1520 y(the) f(c) m(holeski) g(factor) h(is) f(stored) g(in) p -Fo 32 w(B) p Fs(.) g(A) g(parameter) p Fo 34 w(ifact) h(=) f(0) p -Fs 34 w(is) f(used) h(as) g(an) g(input) f(to) p Fo 34 -w(p) s(dspgv) p Fs 31 w(to) 150 1629 y(skip) d(the) j(c) m(holeski) e -(factorization) i(\() f(for) f(serial) g(\)) h(and) g(its) f(in) m(v) m -(erse) h(computations) f(\() i(for) e(parallel) f(\).) 43 -b(A) 150 1739 y(v) -5 b(alue) p Fo 30 w(ifact) 31 b(=) f(1) p -Fs 31 w(is) f(used) h(to) h(sp) s(ecify) e(that) p Fo -31 w(B) p Fs 30 w(is) g(not) i(the) g(Choleski) d(factor) k(of) p -Fo 30 w(B) p Fs 30 w(or) f(its) e(in) m(v) m(erse.) 275 -1871 y(In) g(F) -8 b(ortran) 31 b(77) g(the) g(calling) e(sequences) i -(for) f(PDSPGV) g(and) g(PDSPGVX) h(are:) p Fk 581 1997 -a(subroutine) 45 b(pdspgv) h(\(ifact,) g(n,) h(matrixA,) f(mapA,) 1488 -2101 y(matrixB,) f(mapB,) i(matZ,) f(mapZ,) g(eval,) 1488 -2204 y(iscratch,) f(iscsize,) h(dblptr,) f(ibuffsz,) 1488 -2308 y(scratch,) g(rsize,) h(info\)) 581 2516 y(integer) 93 -b(ifact,) 47 b(n,) g(mapA\(*\),) e(mapB\(*\),) h(mapZ\(*\),) f -(iscratch\(*\),) g(iscsize,) 1201 2619 y(ibuffsz,) h(rsize,) g(info;) -581 2827 y(double) g(precision) 93 b(matrixA\(*\),) 45 -b(matrixB\(*\),) f(matZ\(*\),) i(eval\(*\),) g(scratch\(*\);) 581 -2931 y(double) g(precision) 93 b(dblptr\(*\)) 390 3138 -y(c) 47 b(The) g(input) g(arguments) e(are) i(the) g(same) f(as) i(in) f -(the) g(C) g(code) 390 3242 y(c) g(pdspgv) g(except) f(that) g(one) h -(changes) f(the) h(arguments) e(of) i(type) 390 3346 -y(c) 334 b("1-D) 46 b(array) h(of) g(pointers) f(to) h -(DoublePrecision",) c(i.e.,) 390 3450 y(c) k(vecA,) g(vecB,) f(vecZ) h -(and) g(dblptr,) f(to) h(type) 390 3553 y(c) g("1-D) g(array) f(of) i -(double) e(precision) f(numbers") h(and) g(store) h(the) g(data) f(in) -390 3657 y(c) 334 b(these) 46 b(arrays) g(using) h(the) g(packed) f -(storage) f(format) i(described) e(previously.) 390 3761 -y(c) 334 b(Also,) 46 b(when) h(calling) f(from) g(fortran) g(use) h -(FMEMREQ,) f(rather) g(than) g(memreq_,) 390 3865 y(c) 334 -b(to) 47 b(get) g(the) g(required) e(size) i(of) g(workspace) e -(arrays.) 390 3969 y(c) 334 b(Finally,) 45 b(the) i(C) h(code) e -(describes) g(arrays) g(of) h(length) f(n) h(with) g(indices) 390 -4072 y(c) 334 b(of) 47 b(0) g(to) h(n-1,) e(for) h(fortran) f(usage) g -(the) h(indices) f(should) g(be) h(1) h(to) f(n.) 390 -4176 y(c) 581 4302 y(subroutine) e(pdspgvx) h(\(ifact,) g(ivector,) f -(irange,) h(n,) h(matrixA,) f(mapA,) 1488 4406 y(matrixB,) f(mapB,) i -(matZ,) f(mapZ,) g(eval,) 1488 4510 y(iscratch,) f(iscsize,) h(dblptr,) -f(ibuffsz,) 1488 4614 y(scratch,) g(rsize,) h(info\)) 581 -4821 y(integer) 93 b(ifact,) 47 b(n,) g(mapA\(*\),) e(mapB\(*\),) h -(mapZ\(*\),) f(iscratch\(*\),) g(iscsize,) 1201 4925 -y(ibuffsz,) h(rsize,) g(info;) 581 5132 y(double) g(precision) 93 -b(matrixA\(*\),) 45 b(matrixB\(*\),) f(matZ\(*\),) i(eval\(*\),) g -(scratch\(*\);) 581 5236 y(double) g(precision) 93 b(dblptr\(*\)) p -90 rotate dyy eop -%%Page: 30 31 -30 30 bop Fs 150 -116 a(30) 3256 b(P) m(eIGS) p Fk 390 -299 a(c) 47 b(The) g(input) g(arguments) e(are) i(the) g(same) f(as) i -(in) f(the) g(C) g(code) 390 403 y(c) g(pdspgvx) f(except) g(that) h -(one) g(changes) f(the) h(arguments) e(of) i(type) 390 -506 y(c) 334 b("1-D) 46 b(array) h(of) g(pointers) f(to) h -(DoublePrecision",) c(i.e.,) 390 610 y(c) k(vecA,) g(vecB,) f(vecZ) h -(and) g(dblptr,) f(to) h(type) 390 714 y(c) g("1-D) g(array) f(of) i -(double) e(precision) f(numbers") h(and) g(store) h(the) g(data) f(in) -390 818 y(c) 334 b(these) 46 b(arrays) g(using) h(the) g(packed) f -(storage) f(format) i(described) e(previously.) 390 922 -y(c) 334 b(Also,) 46 b(when) h(calling) f(from) g(fortran) g(use) h -(FMEMREQ,) f(rather) g(than) g(memreq_,) 390 1025 y(c) 334 -b(to) 47 b(get) g(the) g(required) e(size) i(of) g(workspace) e -(arrays.) 390 1129 y(c) 334 b(Finally,) 45 b(the) i(C) h(code) e -(describes) g(arrays) g(of) h(length) f(n) h(with) g(indices) 390 -1233 y(c) 334 b(of) 47 b(0) g(to) h(n-1,) e(for) h(fortran) f(usage) g -(the) h(indices) f(should) g(be) h(1) h(to) f(n.) 390 -1337 y(c) p Fs 275 1473 a(In) 29 b(C) h(the) h(calling) e(sequence) h -(for) g(PDSPGV) h(is:) p Fk 390 1604 a(void) 47 b(pdspgv\() e(ifact,) i -(n,) g(vecA,) f(mapA,) g(vecB,) h(mapB,) f(vecZ,) h(mapZ,) 581 -1708 y(eval,) f(iscratch,) g(iscsize,) f(dblptr,) h(ibuffsize,) f -(scratch,) g(ssize,) i(info\)) 629 1812 y(Integer) 475 -b(*ifact,) 46 b(*n,) h(*mapA,) f(*mapB,) g(*mapZ,) g(*iscratch,) 1440 -1915 y(*iscsize,) f(*ibuffsize,) g(*ssize,) h(*info;) 629 -2019 y(DoublePrecision) 91 b(**vecA,) 46 b(**vecB,) g(**vecZ,) f -(*eval,) i(**dblptr,) e(*scratch;) 485 2227 y(/*) 533 -2434 y(*) 95 b(Our) 47 b(parallel) f(version) g(of) h(LAPACK's) e -(dspgv.) 533 2746 y(*) 95 b(Purpose) 533 2849 y(*) g(=======) 533 -3057 y(*) g(pdspgv) 46 b(computes) g(all) h(of) g(the) g(eigenvalues) e -(and) i(eigenvectors) d(of) j(a) 533 3161 y(*) 95 b(real) 47 -b(generalized) e(symmetric-definite) e(eigenproblem,) h(of) j(the) g -(form) 533 3368 y(*) 95 b(A*x=\(lambda\)*B*x.) 533 3576 -y(*) g(Here) 47 b(A) g(and) g(B) h(are) f(assumed) f(to) h(be) g -(symmetric) e(and) i(B) h(is) f(also) 533 3680 y(*) 95 -b(positive) 46 b(definite.) f(The) i(matrices) f(A) h(and) g(B) g(use) g -(packed) f(storage.) 533 3887 y(*) 95 b(Arguments) 533 -3991 y(*) g(=========) 533 4198 y(*) 48 b(NOTE:) e(The) h(current) f -(code) g(assumes) g(mapA,) h(mapB) f(and) h(mapZ) g(each) f(contain) 533 -4302 y(*) 334 b(exactly) 46 b(the) h(same) f(set) h(of) g(processor) f -(id's,) g(though) g(not) h(necessarily) 533 4406 y(*) 334 -b(in) 47 b(the) g(same) g(order.) 533 4614 y(*) h(All) f(arguments) e -(are) i(POINTERS) e(to) i(date) g(of) g(the) g(specified) e(type) i -(unless) 533 4717 y(*) h(otherwise) d(mentioned.) 93 -b(In) 47 b(particular,) e(INTEGER) g(=) j(\(Integer) d(*\)) j(and) 533 -4821 y(*) g(DOUBLE) e(PRECISION) f(=) i(\(DoublePrecision) d(*\)) 533 -5132 y(*) k(In) f(the) g(following) e(let:) 533 5236 -y(*) 191 b(n) 286 b(=) 47 b(dimension) f(of) h(matrices) e(A) j(and) f -(B) 533 5340 y(*) 191 b(me) 238 b(=) 47 b(this) g(processors) e(id) i -(\(=) g(mxmynd_\(\)\)) p 90 rotate dyy eop -%%Page: 31 32 -31 31 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(31) p Fk 533 299 a(*) 191 b(nprocs) 46 -b(=) h(number) f(of) i(allocated) d(processors) g(\() i(=) h -(mxnprc_\(\)\)) 533 403 y(*) 191 b(nvecsA) 46 b(=) h(number) f(of) i -(entries) d(in) j(mapA) e(equal) h(to) g(me) 533 506 -y(*) 620 b(\(=) 48 b(count_list\() c(me,) j(mapA,) g(n) g(\)\)) 533 -610 y(*) 620 b(number) 46 b(of) i(columns) d(of) j(A) f(this) g -(processor) e(has) 533 714 y(*) 191 b(nvecsB) 46 b(=) h(number) f(of) i -(entries) d(in) j(mapB) e(equal) h(to) g(me) 533 818 -y(*) 620 b(\(=) 48 b(count_list\() c(me,) j(mapB,) g(n) g(\)\)) 533 -922 y(*) 620 b(number) 46 b(of) i(vectors) d(this) i(processor) e(has) -533 1025 y(*) 191 b(nvecsZ) 46 b(=) h(number) f(of) i(entries) d(in) j -(mapZ) e(equal) h(to) g(me) 533 1129 y(*) 620 b(\(=) 48 -b(count_list\() c(me,) j(mapZ,) g(n) g(\)\)) 533 1337 -y(*------------------------) o(----) o(---) o(----) o(----) o(---) o -(----) o(----) o(---) o(----) o(----) o(---) o(-) 533 -1544 y(*) 95 b(ifact) 142 b(\(input\)) 46 b(INTEGER) 533 -1648 y(*) 477 b(Specifies) 45 b(whether) h(or) h(not) g(to) h(factor) e -(the) h(B) g(matrix.) 533 1752 y(*) 477 b(=) 48 b(0:) 95 -b(Don't) 46 b(factor) g(B,) h(vecB) g(is) g(already) f(the) h(L) g(in) g -(B) h(=) f(L*L'.) 533 1856 y(*) 764 b(\(for) 46 b(serial) g(\)) i(or) f -(L**\(-1\)) f(for) h(parallel) 533 1959 y(*) 764 b(which) 46 -b(was) h(computed) e(on) j(a) f(previous) f(call) g(to) h(pdspgv.) 533 -2167 y(*) 477 b(=) 48 b(1:) 95 b(Factor) 46 b(B) 533 -2374 y(*) 95 b(n) 334 b(\(input\)) 46 b(INTEGER) 533 -2478 y(*) 477 b(The) 47 b(number) f(of) h(rows) g(and) g(columns) f(of) -h(the) g(matrices) e(A) j(and) f(B.) 533 2582 y(*) 477 -b(N) 48 b(>=) f(0.) 533 2790 y(*) 95 b(vecA) 190 b(\(input/workspace\)) -43 b(array) k(of) g(pointers) e(to) j(DoublePrecision) 43 -b(\(Dou-) 390 2893 y(blePrecision) h(**\)) 533 2997 y(*) 1336 -b(dimension) 46 b(\() h(nvecsA) f(\)) 533 3101 y(*) 477 -b(On) 47 b(entry,) f(vecA[i],) g(i) h(=) h(0) f(to) h(nvecsA-1,) d -(points) h(to) h(an) 533 3205 y(*) 477 b(array) 47 b(containing) e(the) -h(lower) h(triangular) e(part) h(of) i(the) f(i-th) 533 -3308 y(*) 477 b(column) 46 b(of) h(A) h(which) e(is) h(owned) g(by) g -(this) g(processor.) 92 b(The) 533 3412 y(*) 477 b(columns) 46 -b(of) h(A) h(owned) e(by) h(this) g(processer) e(are) i(determined) e -(by) i(mapA) 533 3516 y(*) 477 b(\(See) 47 b(below\).) 533 -3724 y(*) 477 b(On) 47 b(exit,) g(the) g(contents) e(of) i(matrixA) f -(are) h(destroyed.) 533 3931 y(*) 95 b(mapA) 190 b(\(input\)) 46 -b(INTEGER) g(array,) g(dimension) f(\(N\)) 533 4035 y(*) 477 -b(mapA\(i\)) 46 b(=) h(the) g(id) h(of) f(the) g(processor) e(which) h -(owns) h(column) f(i) 533 4139 y(*) 954 b(of) 48 b(the) f(A) g(matrix,) -f(i) h(=) h(0) f(to) g(n-1.) 533 4346 y(*) 95 b(vecB) 190 -b(\(input/output\)) 44 b(array) i(of) i(pointers) d(to) i -(DoublePrecision) d(\(Dou-) 390 4450 y(blePrecision) g(**\)) 533 -4554 y(*) 1336 b(dimension) 46 b(\() h(nvecsB) f(\)) 533 -4658 y(*) 477 b(On) 47 b(entry,) f(vecB[i],) g(i) h(=) h(0) f(to) h -(nvecsB-1,) d(points) h(to) h(an) 533 4761 y(*) 477 b(array) 47 -b(containing) e(the) h(lower) h(triangular) e(part) h(of) i(the) f -(i-th) 533 4865 y(*) 477 b(column) 46 b(of) h(B) h(which) e(is) h -(owned) g(by) g(this) g(processor.) 92 b(The) 533 4969 -y(*) 477 b(columns) 46 b(of) h(B) h(owned) e(by) h(this) g(processer) e -(are) i(determined) e(by) i(mapB) 533 5073 y(*) 477 b(\(See) 47 -b(below\).) 533 5280 y(*) 477 b(On) 47 b(exit) p 90 rotate -dyy eop -%%Page: 32 33 -32 32 bop Fs 150 -116 a(32) 3256 b(P) m(eIGS) p Fk 533 -299 a(*) 573 b(Let) 47 b(L) g(be) g(the) g(triangular) e(factor) h(L) i -(from) e(the) h(Choleski) 533 403 y(*) 573 b(factorization) 44 -b(B) j(=) h(L*L',) e(then) 533 610 y(*) 573 b(if) 47 -b(\(nprocs) f(=) h(1\):) g(vecB) g(contains) 93 b(L,) 477 -b(same) 46 b(storage) g(as) h(B) 533 714 y(*) 573 b(else) 524 -b(:) 47 b(vecB) g(contains) e(\(L) i(inverse\),) f(same) g(storage) g -(as) h(B) 533 1025 y(*) 95 b(mapB) 190 b(\(input\)) 46 -b(INTEGER) g(array,) g(dimension) f(\(N\)) 533 1129 y(*) 477 -b(mapB\(i\)) 46 b(=) h(the) g(id) h(of) f(the) g(processor) e(which) h -(owns) h(column) f(i) 533 1233 y(*) 954 b(of) 48 b(the) f(B) g(matrix,) -f(i) h(=) h(0) f(to) g(n-1.) 533 1440 y(*) 95 b(vecZ) 190 -b(\(output\)) 46 b(array) g(of) h(pointers) f(to) h(DoublePrecision) d -(\(DoublePre-) 390 1544 y(cision) i(**\)) 533 1648 y(*) 907 -b(dimension) 45 b(\() i(nvecsZ) g(\)) 533 1752 y(*) 477 -b(On) 47 b(entry,) f(vecZ[i],) g(i) h(=) h(0) f(to) h(nvecsZ-1,) d -(should) h(point) g(to) h(an) 533 1856 y(*) 477 b(array) 47 -b(of) g(length) f(n.) 533 2063 y(*) 477 b(On) 47 b(exit:) 533 -2271 y(*) 573 b(vecZ[i],) 45 b(i) j(=) f(0) h(to) f(nvecsZ-1,) e -(points) h(to) h(the) g(i-th) g(eigenvector) 533 2374 -y(*) 573 b(\(as) 47 b(determined) e(by) i(the) g(exit) f(values) g(in) i -(mapZ\)) e(owned) g(by) h(this) 533 2478 y(*) 573 b(processor.) 533 -2686 y(*) g(The) 47 b(eigenvectors) d(are) j(normalized) e(such) i -(that:) f(Z'*B*Z) g(=) h(I.) 533 2893 y(*) 95 b(mapZ) 190 -b(\(input/output\)) 44 b(INTEGER) i(array,) g(dimension) f(\(N\)) 533 -2997 y(*) 477 b(On) 47 b(entry:) 533 3205 y(*) 477 b(mapZ\(i\)) 46 -b(=) h(the) g(id) h(of) f(a) g(processor) e(which) i(has) g(room) f -(for) h(the) 533 3308 y(*) 954 b(i-th) 47 b(eigenvector,) e(i) i(=) g -(0) h(to) f(n-1.) 533 3412 y(*) 477 b(On) 47 b(exit:) 533 -3516 y(*) 573 b(mapZ\(i\)) 45 b(=) j(the) f(id) g(of) g(the) g -(processor) e(which) i(actually) e(owns) i(the) g(i-) 390 -3620 y(th) 533 3724 y(*) 1050 b(eigenvector,) 44 b(i) k(=) f(0) h(to) f -(n-1.) 533 3931 y(*) 95 b(eval) 190 b(\(output\)) 46 -b(DOUBLE) g(PRECISION) f(array,) h(dimension) f(\(N\)) 533 -4035 y(*) 477 b(If) 47 b(INFO) g(=) g(0,) h(the) f(eigenvalues) 92 -b(of) 47 b(the) g(matrix) 533 4139 y(*) 477 b(in) 47 -b(no) h(particular) d(order.) 533 4346 y(*) 95 b(iscratch) 46 -b(\(workspace\)) f(INTEGER) g(array,) i(dimension) e(\(??\)) 533 -4554 y(*) 95 b(iscsize) f(\(input\)) 46 b(INTEGER) 533 -4658 y(*) 525 b(The) 47 b(number) f(of) h(usable) f(elements) g(in) h -(array) f("iscratch".) 533 4761 y(*) 525 b(Must) 47 b(be) g(>=) g(???.) -533 4969 y(*) 95 b(dblptr) 142 b(\(workspace\)) 45 b(DoublePrecision) e -(pointer) j(to) h(DoublePrecision) d(\(Dou-) 390 5073 -y(blePrecision) g(**\),) 533 5176 y(*) 525 b(dblprt[0]) 45 -b(must) i(point) f(to) h(the) g(start) g(of) g(an) g(array) f -(consising) g(of) 533 5280 y(*) 525 b(???) 47 b(pointers) e(to) j -(DoublePrecision.) p 90 rotate dyy eop -%%Page: 33 34 -33 33 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(33) p Fk 533 403 a(*) 95 b(ibuffsize\(input\)) 44 -b(INTEGER) 533 506 y(*) 525 b(The) 47 b(number) f(of) h(usable) f -(elements) g(in) h(array) f("dblptr".) 533 610 y(*) 525 -b(Must) 47 b(be) g(>=) g(???.) 533 818 y(*) 95 b(scratch) f -(\(workspace\)) 45 b(DOUBLE) h(PRECISION) f(array,) h(dimension) f -(\(??\)) 533 1025 y(*) 95 b(ssize) 190 b(\(input\)) 46 -b(INTEGER) 533 1129 y(*) 525 b(The) 47 b(number) f(of) h(usable) f -(elements) g(in) h(array) f("scratch".) 533 1233 y(*) 525 -b(Must) 47 b(be) g(>=) g(???.) 533 1440 y(*) 95 b(INFO) 190 -b(\(output\)) 46 b(INTEGER) 533 1648 y(*) 477 b(=) 48 -b(0:) 95 b(successful) 45 b(exit.) 533 1856 y(*) 477 -b(-50) 47 b(<=) g(INFO) g(<) g(0,) h(the) e(-INFOth) g(argument) g(had) -h(an) g(illegal) f(value.) 533 2063 y(*) 477 b(INFO) 47 -b(=) g(-51,) 286 b(Input) 46 b(data) h(which) f(must) h(be) g(the) g -(same) f(on) h(all) 533 2167 y(*) 1289 b(processors) 45 -b(is) i(NOT) g(the) g(same) f(on) h(all) g(processors) 533 -2271 y(*) 1289 b(in) 47 b(mapZ.) 533 2478 y(*) 477 b(=) 48 -b(1,) 620 b(Error) 46 b(choleski) f(factoring) h(B.) 95 -b(In) 47 b(this) f(case) 533 2582 y(*) 1289 b('choleski') 45 -b(returned) g(a) j(non-zero) d(info,) h(whose) 533 2686 -y(*) 1289 b(value) 46 b(was) h(printed) f(to) h(stderr.) 533 -2893 y(*) 477 b(=) 48 b(2,) 620 b(Error) 46 b(computing) f(inverse) h -(of) h(L,) g(the) g(choleski) 533 2997 y(*) 1289 b(factor) 46 -b(of) h(B.) 95 b(In) 47 b(this) g(case) 533 3101 y(*) 1289 -b('inverseL') 45 b(returned) g(a) j(non-zero) d(info,) h(whose) 533 -3205 y(*) 1289 b(value) 46 b(was) h(printed) f(to) h(stderr.) 533 -3412 y(*) 477 b(=) 48 b(3,) 620 b(Error) 46 b(solving) g(the) h -(standard) e(eigenproblem.) 533 3516 y(*) 1289 b(In) 47 -b(this) f(case) 533 3620 y(*) 1289 b('pdspevx') 45 b(returned) g(a) j -(non-zero) d(info,) i(whose) 533 3724 y(*) 1289 b(value) 46 -b(was) h(printed) f(to) h(stderr.) 533 3931 y(*) 477 -b(Any) 47 b(processor) e(with) i(a) g(negative) f(INFO) h(stops) f -(program) g(execution.) 533 4139 y(*) 477 b(If) 47 b(-50) g(<=) g(INFO) -g(<) h(0,) f(then) f(bad) h(data) g(was) g(passed) f(to) h(this) g -(routine) 533 4242 y(*) 1432 b(and) 47 b(no) g(attempt) f(is) h(made) f -(to) i(make) e(sure) h(that) 533 4346 y(*) 1432 b(INFO) 46 -b(is) i(the) e(same) h(on) g(all) g(processors.) 533 -4554 y(*) 477 b(All) 47 b(other) f(INFO) 286 b(INFO) 46 -b(should) g(be) i(the) f(same) f(on) h(all) g(proces-) 390 -4658 y(sors) g(in) 533 4761 y(*) 1432 b(mapA,B,Z.) 93 -b(If) 47 b(this) g(routine) e(calls) i(a) g(routine) 533 -4865 y(*) 1432 b(which) 46 b(returns) g(a) h(negative) f(info,) g(then) -h(info) 533 4969 y(*) 1432 b(may) 47 b(not) g(be) g(the) g(same) f(on) h -(all) g(processors.) 533 5073 y(*) 1432 b(This,) 46 b(however,) g -(should) g(never) g(happen.) 533 5176 y(*) 239 b -(-----------------------) o(---) o(----) o(----) o(---) o(----) o(----) -o(---) o(----) o(----) o(---) o(---) 390 5280 y(-------) p -90 rotate dyy eop -%%Page: 34 35 -34 34 bop Fs 150 -116 a(34) 3256 b(P) m(eIGS) p Fk 533 -299 a(*/) p Fr 150 549 a(4.4) 68 b(Lev) l(el) 46 b(I) t(I) f -(Subroutines) p Fs 275 739 a(This) 39 b(section) j(describ) s(es) e -(the) i(lev) m(el) g(2) g(subroutines.) 72 b(As) 42 b(of) g(this) f -(writing) e(w) m(e) k(presen) m(t) e(a) h(brief) 150 -849 y(summary) 23 b(of) h(what) g(eac) m(h) h(routine) e(do) s(es.) 39 -b(These) 24 b(routines) e(are) j(called) e(in) g(supp) s(ort) f(of) j -(the) f(eigensystem) 150 958 y(solv) m(ers) 30 b(but) g(they) g(can) h -(b) s(e) f(useful) e(for) j(other) f(calculations) g(to) s(o.) 275 -1090 y(Man) m(y) 38 b(of) h(the) f(lev) m(el) g(I) s(I) f(routines) g -(do) h(little) e(or) j(no) f(c) m(hec) m(king) g(of) h(input) d(data,) -41 b(hence) d(are) g(not) h(as) 150 1200 y(robust) 32 -b(against) g(input) e(errors) i(as) h(the) f(lev) m(el) g(I) g -(routines.) 46 b(Also,) 32 b(some) h(of) f(the) h(routines) e(describ) s -(ed) f(in) 150 1310 y(this) 38 b(section) p Fo 38 w(cannot) p -Fs 40 w(curren) m(tly) f(b) s(e) i(called) e(directly) h(from) g -(fortran) g(\(only) h(b) s(ecause) f(the) h(fortran-C) 150 -1419 y(in) m(terface) 31 b(routines) e(ha) m(v) m(e) j(not) e(y) m(et) i -(b) s(een) e(tested\).) 275 1551 y(The) 36 b(lev) m(el) g(I) s(I) g -(routines) g(whic) m(h) f(can) j(curren) m(tly) d(b) s(e) i(called) f -(from) g(fortran) g(are:) 54 b(b) s(ortho,) 38 b(mxm25,) 150 -1661 y(mxm5x,) 30 b(mxm88,) h(ortho,) g(pstebz,) g(resid,) e(residual,) -g(and) g(tresid.) 275 1793 y(The) 35 b(memory) g(requiremen) m(ts) g -(for) h(the) f(lev) m(el) h(I) s(I) f(routines) f(are) i(desrib) s(ed) e -(in) g(the) i(headers) f(for) h(the) 150 1902 y(v) -5 -b(arious) 30 b(routines.) 40 b(The) 30 b(listed) f(memory) i -(requiremen) m(ts) f(are) h(b) s(eliev) m(ed) e(to) i(b) s(e) f(as) h -(large) g(or) g(somewhat) 150 2012 y(larger) k(than) h(what) f(the) h -(v) -5 b(arious) 35 b(routines) f(actually) i(use.) 56 -b(Ho) m(w) m(ev) m(er,) 39 b(this) c(has) g(not) h(curren) m(tly) f(b) s -(een) 150 2122 y(tested.) 275 2254 y(Finally) -8 b(,) 32 -b(b) s(efore) h(calling) e(an) m(y) i(of) h(P) m(eIGS) f(routines,) g -(except) h(the) f(lev) m(el) g(I) g(routines,) g(one) p -Fo 33 w(m) m(ust) g(call) 150 2363 y(the) e(fortran) f(routine) h -(mxinit\(\)) g(\(mxinit) p 1600 2363 28 5 v 34 w(\(\)) g(from) f(C\)) p -Fs 30 w(to) h(initialize) d(the) i(comm) m(unication) g(pac) m(k) -5 -b(age.) p Fg 150 2564 a(4.4.1) 63 b(Choleski) 41 b(F) -10 -b(actorization) 40 b(of) h(P) m(ositiv) m(e) f(De\014nite) h(Symmetric) -464 2689 y(Matrix) p Fs 275 2879 a(This) e(subroutine) g(p) s(erforms) g -(a) j(submatrix) d(Choleski) g(factorization) j(of) f(a) h(symmetric) e -(p) s(ositiv) m(e) 150 2989 y(matrix) 24 b(with) e(a) j(column) e(wrap) -g(using) g(a) h(list) f(of) i(pro) s(cessors.) 38 b(This) 22 -b(co) s(de) j(originated) e(from) h(Mik) m(e) g(Heath) p -Fm 150 3098 a(\(Geist,) 29 b(G.) f(A.,) h(and) e(M.) h(T.) f(Heath,) i -(\\Matrix) f(F) -8 b(actorization) 30 b(on) d(a) h(Hyp) s(ercub) s(e) e -(Multipro) s(cessor,") h(in) 150 3208 y(Hyp) s(ercub) s(e) j(Multipro) s -(cessors) f(1986,) k(SIAM,) e(Philadelphia,) d(1986,) 33 -b(pp.) 42 b(161-180\)) p Fs(.) k(W) -8 b(e) 32 b(mo) s(di\014ed) d(it) -150 3317 y(for) h(our) g(purp) s(oses) f(and) g(are) i(fully) d(resp) s -(onsible) g(for) i(an) m(y) g(bugs.) 275 3450 y(The) f(C) h(syn) m(tax) -h(is:) p Fk 390 3576 a(void) 47 b(choleski\() e(n,) i(vecA,) f(mapA,) h -(iscratch,) e(scratch,) h(info) g(\)) 629 3783 y(Integer) 570 -b(*n,) 47 b(*mapA,) f(*iscratch,) f(*info;) 629 3991 -y(DoublePrecision) 425 b(*scratch;) 629 4198 y(DoublePrecision) 377 -b(**vecA;) 485 4406 y(/*) 533 4510 y(*) 95 b -(==========================) o(===) o(====) o(====) o(===) o(====) o -(====) o(===) o(====) o(====) o(===) o(====) 533 4821 -y(*) g(The) 47 b(original) f(code) g(is) i(due) f(to) g(Mike) f(Heath.) -94 b(George) 46 b(Fann) 533 4925 y(*) 95 b(bastardized) 45 -b(it) i(for) g(our) g(code.) 94 b(We) 47 b(thank) g(Mike) 533 -5029 y(*) 95 b(for) 47 b(his) g(generosity.) 93 b(Any) 47 -b(bugs) f(and) h(problems) f(are) h(introduced) 533 5132 -y(*) 95 b(by) 48 b(us.) p 90 rotate dyy eop -%%Page: 35 36 -35 35 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(35) p Fk 533 299 a(*) 95 b(Currently,) 45 -b(this) i(procedure) e(only) i(handles) f(the) h(case) f(where) h(the) -533 403 y(*) 95 b(lower) 47 b(triangular) e(part) h(of) i(A) f(is) g -(distributed) e(to) i(processors) e(by) i(columns.) 533 -714 y(*) 95 b(Purpose) 533 818 y(*) g(=======) 533 1025 -y(*) g(choleski) 46 b(computes) f(the) i(Cholesky) f(factorization) e -(of) j(a) h(real) e(symmetric) 533 1129 y(*) 95 b(positive) 46 -b(definite) f(matrix) i(A) g(in) g(packed) f(storage) g(format.) 533 -1337 y(*) 95 b(The) 47 b(factorization) d(has) j(the) g(form) 533 -1440 y(*) 239 b(A) 47 b(=) g(L) 96 b(*) 47 b(L') 533 -1544 y(*) 95 b(where) 47 b(L) g(is) g(lower) g(triangular.) 92 -b(On) 47 b(output) f(the) h(matrix) f(A) i(is) f(overwrit-) 390 -1648 y(ten) g(by) 533 1752 y(*) 143 b(the) 47 b(Choleski) f(factor) g -(L.) 533 2063 y(*) 95 b(Arguments) 533 2167 y(*) g(=========) 533 -2374 y(*) g(In) 48 b(the) e(following) g(let:) 533 2582 -y(*) 239 b(me) f(=) 47 b(The) g(id) g(of) g(this) g(processor) 533 -2790 y(*) 239 b(nvecsA) 46 b(=) h(The) g(number) f(of) h(columns) f(of) -h(A) h(owned) e(by) h(this) g(processor.) 533 2893 y(*) 668 -b(In) 47 b(particular,) e(nvecsA) h(=) i(count_list\(me,) 43 -b(mapA,) k(n\).) 533 3101 y(*) 239 b(nprocsA) 45 b(=) j(Number) e(of) h -(distinct) f(processor) f(id's) i(in) g("mapA".) 93 b(In) 533 -3205 y(*) 716 b(particular,) 45 b(nprocs) h(=) h(reduce_list\() e(n,) i -(mapA,) f(iscratch) g(\)) 533 3412 y(*) 95 b(n) 334 b(\(input\)) 46 -b(\(Integer) g(*\)) h(scaler) 533 3516 y(*) 477 b(The) 47 -b(order) f(of) i(the) f(matrix) f(A.) 95 b(n) 47 b(>=) g(0.) 533 -3724 y(*) 95 b(vecA) 190 b(\(input/output\)) 44 b(\(DoublePrecision) f -(**\)) k(array,) f(length) h(\(nvecsA\)) 533 3827 y(*) 477 -b(On) 47 b(entry,) f(the) h(portion) f(of) h(the) g(lower) g -(triangular) e(part) h(of) h(the) 533 3931 y(*) 477 b(symmetric) 45 -b(matrix) i(A) g(owned) f(by) i(this) e(processor.) 533 -4139 y(*) 477 b(vecA[i]) 46 b(points) g(to) h(an) g(array) g -(containing) e(the) i(lower) f(triangular) 533 4242 y(*) 477 -b(part) 47 b(of) g(the) g(i-th) g(column) f(of) h(A) g(which) g(is) g -(owned) f(by) h(this) 533 4346 y(*) 477 b(processor,) 45 -b(i) j(=) f(0) h(to) f(nvecsA.) 533 4554 y(*) 477 b(On) 47 -b(exit,) g(if) g(*info) f(=) i(0,) f(the) g(factor) f(L) h(from) g(the) -g(Cholesky) 533 4658 y(*) 477 b(factorization) 44 b(A) k(=) f -(L*L^\(T\).) 533 4865 y(*) 95 b(mapA) 190 b(\(input\)) 46 -b(\(Integer) g(*\)) h(array,) f(length) g(\(*n\)) 533 -4969 y(*) 477 b(mapA[i]) 46 b(=) h(the) g(id) h(of) f(the) g(processor) -e(which) h(owns) h(column) f(i) h(of) h(A,) 533 5073 -y(*) 477 b(i) 48 b(=) f(0) h(to) f(*n) g(-) g(1.) 533 -5280 y(*) 95 b(iscratch) f(\(integer) 45 b(workspace\)) g(\(Integer) h -(*\)) h(array,) f(length) g(\(2) h(n) h(+) f(1\)) p 90 rotate -dyy eop -%%Page: 36 37 -36 36 bop Fs 150 -116 a(36) 3256 b(P) m(eIGS) p Fk 533 -403 a(*) 95 b(scratch) 142 b(\(DoublePrecision) 43 b(workspace\)) i -(\(DoublePrecision) e(*\)) 48 b(array,) e(length) g(\(n+1\)) 533 -610 y(*) 573 b(scratch) 45 b(must) i(contain) f(at) h(least) f(bufsiz) h -(bytes) f(\(see) h(cmbbrf.h\)) 533 922 y(*) 95 b(info) 286 -b(\(output\)) 45 b(\(Integer) h(*\)) h(scaler) 533 1025 -y(*) 573 b(=) 47 b(0:) g(successful) e(exit) 533 1129 -y(*) 573 b(<) 47 b(0:) g(if) g(info) g(=) h(-k,) e(the) h(k-th) g -(argument) f(had) g(an) i(illegal) d(value) 533 1233 -y(*) 573 b(>) 47 b(0:) g(if) g(info) g(=) h(k,) f(1<=) g(k) g(<=) g(n,) -g(the) g(leading) f(minor) h(of) g(order) 533 1337 y(*) 811 -b(k) 48 b(is) f(not) g(positive) e(definite,) h(and) h(the) f -(factorization) 533 1440 y(*) 811 b(could) 47 b(not) g(be) g -(completed.) 533 1648 y(*) 95 b(==========================) o(===) o -(====) o(====) o(===) o(====) o(====) o(===) o(====) o(====) o(===) o -(====) 533 1752 y(*/) p Fg 150 1971 a(4.4.2) 63 b(In) m(v) m(erse) 40 -b(of) h(Lo) m(w) m(er) f(T) -10 b(riangular) 41 b(Matrix) p -Fs 275 2162 a(The) 36 b(subroutine) p Fo 35 w(in) m(v) m(erseL) p -Fs 38 w(computes) i(the) f(in) m(v) m(erse) g(of) g(a) h(lo) m(w) m(er) -f(triangular) f(matrix) g(in) g(column) 150 2272 y(wrapp) s(ed) k -(form\(according) h(to) h(a) g(list\).) 74 b(On) 40 b(output) h(the) h -(input) e(matrix) h(is) f(o) m(v) m(erwritten) i(with) f(its) 150 -2382 y(output.) 275 2515 y(The) 29 b(C) h(syn) m(tax) h(is:) p -Fk 390 2642 a(void) 47 b(inverseL) e(\() j(msize,) e(col,) g(map,) h -(iwork,) f(buffer,) g(info\)) 629 2746 y(Integer) f(*msize,) h(*map,) h -(*iwork,) e(*info;) 629 2849 y(DoublePrecision) e(**col,) j(*buffer;) -629 3057 y(/*) 724 3161 y(This) h(routine) f(computes) f(the) i -(inverse) f(of) h(a) g(lower) g(triangular) e(matrix.) 724 -3264 y(On) i(output,) f(the) h(lower) f(triangular) f(matrix) h(is) i -(overwritten) c(by) k(its) e(inverse.) 724 3368 y(The) h(matrix) f(is) h -(assume) f(to) i(be) f(column) f(wrapped) g(and) h(distributed) d -(according) 724 3472 y(to) j(the) g(array) g(map.) 94 -b(Thus,) 46 b(map[i]) g(=) i(processor) d(id) i(which) g(holds) f -(column) 724 3576 y(i) i(of) f(the) g(matrix.) 724 3783 -y(Arguments:) 724 3991 y(msize) f(=) i(\(input\)) e(integer,) f(size) i -(of) g(the) g(matrix) 724 4198 y(col) g(=) g(\(input/1-D) e(array) i -(of) g(pointers) f(to) h(DoublePrecision) c(numbers\)) 629 -4302 y(col[j]) j(->) h(the) g(address) f(of) h(the) g(j-th) f(vector) g -(that) h(this) g(processor) e(owns) 724 4510 y(map) i(=) g -(\(input/integer) d(array\)) i(integer) g(array,) g(length) g(n,) i -(such) e(that) h(for) 1058 4614 y(the) g(i-th) g(column,) 629 -4717 y(map[i]) f(=) h(real) g(processor) e(id) i(holding) f(this) h -(column) 724 4925 y(iscratch) f(=) h(\(scratch/integer\)) c(integer) j -(scratch) g(space) g(of) h(size) g(nprocs) 724 5132 y(buffer) f(=) i -(\(scratch\)) d(DoublePrecision) f(precision) h(array) 724 -5340 y(info) 94 b(=) 48 b(\(output/integer\)) p 90 rotate -dyy eop -%%Page: 37 38 -37 37 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(37) p Fk 1106 299 a(if) 47 b(info) g(==) g(0) g -(normal) 1106 403 y(if) g(info) g(==) g(i) g(>) h(0) f(then) g(the) g -(i-th) f(diagonal) g(element) 1010 506 y(\() i(in) f(Fortran) f -(notation) f(\)) j(is) f(smaller) f(than) 1392 610 y(dlamch\("s"\),) f -(the) i(safe) f(inverse) g(limit:) g(overflow) 1392 714 -y(may) h(have) g(occurred.) 629 818 y(*/) p Fg 150 1037 -a(4.4.3) 63 b(Matrix) 40 b(Multiplication) p Fs 275 1227 -a(There) 29 b(are) i(sev) m(eral) f(di\013eren) m(t) g(matrix) f(m) m -(ultiplication) f(routines) h(dep) s(ending) e(on) j(ho) m(w) h(the) f -(data) h(is) 150 1337 y(distributed) 22 b(and) i(the) h(shap) s(e) f -(of) h(the) h(matrix.) 38 b(The) 24 b(F) -8 b(ortran) 26 -b(77) g(calling) d(syn) m(tax) i(is) f(giv) m(en) h(in) f(v) m(ery) h -(little) 150 1447 y(detail.) 49 b(Most) 34 b(of) f(the) h(detail) e -(and) h(descriptions) e(of) i(the) h(routines) e(are) i(included) c -(with) i(the) i(C) e(calling) 150 1556 y(syn) m(tax.) 275 -1689 y(The) d(F) -8 b(ortran) 31 b(77) h(syn) m(tax) f(is:) p -Fk 629 1816 a(SUBROUTINE) 45 b(mxm25) h(\() h(n1,) g(n2,) g(rowQ,) g -(mapQ,) f(m,) h(colW,) g(mapW,) f(colZ,) g(iwork,) g(work\)) 629 -1920 y(INTEGER) 475 b(n1,) 47 b(n2,) g(mapQ\(*\),) e(m,) j(mapW\(*\),) d -(iwork\(*\)) 629 2023 y(Double) h(Precision) f(rowQ\(*\),) h -(colW\(*\),) f(colZ\(*\),) h(work\(*\)) 629 2150 y(SUBROUTINE) f -(mxm5x\() h(n,) h(rowU,) f(mapU,) h(m,) g(colF,) f(mapF,) h(iscratch,) e -(scratch\)) 629 2254 y(Integer) 475 b(n,) 47 b(mapU\(*\),) f -(mapF\(*\),) 93 b(m,) 47 b(iscratch\(*\)) 629 2358 y(Double) f -(Precision) f(colF\(*\),) h(rowU\(*\),) f(scratch\(*\)) 629 -2485 y(SUBROUTINE) g(mxm88) h(\() h(n,) h(colQ,) e(mapQ,) g(m,) i -(colW,) e(mapW,) g(iwork,) g(work) h(\)) 629 2589 y(Integer) 475 -b(n,) 47 b(mapQ\(*\),) f(m,) h(mapW\(*\),) e(iwork\(*\)) 629 -2692 y(Double) h(Precision) f(colQ\(*\),) h(colW\(*\),) f(work\(*\)) 390 -2900 y(C) 95 b(Note) 47 b(that) f(the) h(C) h(routine) e(mxm88) g(has) h -(one) g(more) f(argument,) g(iptr,) g(than) h(the) 390 -3004 y(C) 95 b(Fortran) 46 b(77) h(call) g(syntax) f(listed) g(here.) p -Fs 275 3136 a(The) 28 b(input) f(argumen) m(ts) j(for) e(the) i(ab) s -(o) m(v) m(e) g(routines) e(are) h(the) h(same) f(as) g(in) f(the) h(C) -g(co) s(des) g(listed) f(b) s(elo) m(w) 150 3246 y(except) h(that) f -(one) g(c) m(hanges) h(the) f(argumen) m(ts) g(of) g(t) m(yp) s(e) p -Fk 28 w(") p Fs(1-D) h(arra) m(y) g(of) f(p) s(oin) m(ters) e(to) j -(DoublePrecision) p Fk(") p Fs(,) 150 3356 y(i.e.,) k(ro) m(wQ,) f -(colW,) h(etc,) g(to) g(t) m(yp) s(e) p Fk 32 w(") p -Fs(1-D) g(arra) m(y) g(of) f(double) e(precision) h(n) m(um) m(b) s -(ers) p Fk(") p Fs 30 w(and) g(store) i(the) f(data) 150 -3465 y(in) 26 b(these) j(arra) m(ys) f(using) e(the) i(pac) m(k) m(ed) h -(storage) g(format) f(describ) s(ed) e(previously) -8 -b(.) 38 b(The) 27 b(C) h(co) s(de) g(describ) s(es) 150 -3575 y(arra) m(ys) j(of) f(length) g(n) g(with) f(indices) f(of) j(0) g -(to) g(n-1,) g(for) f(fortran) g(usage) h(the) f(indices) f(should) f -(b) s(e) i(1) h(to) g(n.) 275 3708 y(The) 23 b(double) g(precision) f -(w) m(ork) j(arra) m(ys) f(for) g(the) h(F) -8 b(ortran) 25 -b(77) g(co) s(des) f(m) m(ust) g(b) s(e) g(somewhat) g(larger) g(than) -150 3817 y(listed) 34 b(b) s(elo) m(w) h(in) f(the) i(C) f(calling) f -(syn) m(tax.) 57 b(In) 35 b(particular,) g(let) g(ME,) h(b) s(e) f(the) -h(id) e(of) i(a) g(pro) s(cessor,) h(and) 150 3927 y(let) 30 -b(n) m(v) m(ecsX) h(b) s(e) e(the) h(n) m(um) m(b) s(er) f(of) h(en) m -(tries) g(in) e(arra) m(y) j(mapX) e(equal) h(to) g(ME,) h(where) e(X) h -(=) g(Q,W,U,) h(or) e(F.) 150 4036 y(Then,) h(on) g(pro) s(cessor) g -(ME) g(the) h(extra) g(memory) f(requiremen) m(ts) g(for) g(the) g(F) -8 -b(ortran) 31 b(77) h(routines) d(are:) p Fq 199 4169 -a(\000) p Fs 60 w(MXM25:) 42 b(increase) 31 b(size) f(of) g(w) m(ork) h -(b) m(y) f(n) m(v) m(ecsQ) p Fk(+) p Fs(n) m(v) m(ecsW) p -Fk(+) p Fs(n) m(v) m(ecsZ) p Fq 199 4302 a(\000) p Fs -60 w(MXM5x:) 42 b(increase) 30 b(size) g(of) h(scratc) m(h) g(b) m(y) g -(n) m(v) m(ecsU) p Fk(+) p Fs(n) m(v) m(ecsF) p Fk(+) p -Fs(2) p Fq 199 4435 a(\000) p Fs 60 w(MXM88:) 42 b(increase) 31 -b(size) f(of) g(w) m(ork) h(b) m(y) f(n) m(v) m(ecsQ) p -Fk(+) p Fs(2*n) m(v) m(ecsW) p Fk(+) p Fs(3) 275 4590 -y(The) f(C) h(syn) m(tax) h(is:) p Fk 390 4717 a(void) 47 -b(mxm25) f(\() h(n1,) g(n2,) g(rowQ,) g(mapQ,) f(m,) h(colW,) g(mapW,) f -(colZ,) g(iwork,) g(work\)) 629 4821 y(Integer) f(*n1,) i(*n2,) g -(*mapQ,) f(*m,) h(*mapW,) f(*iwork;) 629 4925 y(DoublePrecision) d -(**rowQ,) j(**colW,) g(**colZ,) g(*work;) 390 5132 y -(/***********************) o(****) o(****) o(***) o(****) o(****) o -(***) o(****) o(****) o(***) o(****) o(**) 438 5236 y(*) 438 -5340 y(*) h(Subroutine) e(mxm25) p 90 rotate dyy eop -%%Page: 38 39 -38 38 bop Fs 150 -116 a(38) 3256 b(P) m(eIGS) p Fk 438 -299 a(*) 533 403 y(This) 47 b(subroutine) e(does) h(the) h(matrix) f -(multiplication) e(Z) k(<-) f(Q*W) 533 610 y(where) g(matrix) f(Q) h -(is) g(a) h(n1) f(x) g(n2) h(general) d(matrix) h(in) i(packed) e -(storage) g(format,) 820 714 y(distributed) e(by) j(rows,) 820 -922 y(matrix) f(W) h(is) g(a) h(general) e(n2) h(x) g(m) h(matrix) e -(in) h(packed) f(storage) g(format,) 820 1025 y(distributed) e(by) j -(columns.) 820 1233 y(and) f(matrix) h(Z) g(is) g(the) g(n1) g(x) h(m) f -(product) f(Q*W,) h(distributed) d(the) j(same) g(as) g(W.) 533 -1440 y(In) g(this) g(version) f(we) h(assume) f(that) h(Q) g(and) g(W) h -(share) e(the) h(same) f(processors) 533 1544 y(\() i(perhaps) d -(different) h(data) g(distributions) f(\)) 533 1752 y(It) i(is) h(ok) f -(to) g(have) g(colZ) f(=) i(colW.) 94 b(However,) 45 -b(in) i(this) 533 1856 y(case) g(each) f(colZ[i]=colW[i]) e(must) j -(point) f(to) h(a) h(vector) e(of) 533 1959 y(length) g(=) i(MAX\() e -(n1,) h(n2) g(\).) 533 2167 y(ARGUMENTS) 533 2271 y(---------) 533 -2374 y(In) g(the) g(following:) 629 2582 y(INTEGER) 475 -b(=) 47 b("pointer) f(to) h(Integer") 629 2686 y(DOUBLE) f(PRECISION) f -(=) i("pointer) f(to) h(DoublePrecision") 629 2893 y(me) 238 -b(=) 47 b(this) g(processor's) e(id) i(\(=) g(mxmynd_\(\)\)) 629 -2997 y(nprocs) f(=) h(number) f(of) h(allocated) f(processors) f(\() i -(=) h(mxnprc_\(\)\)) 629 3101 y(nvecsW) e(=) h(number) f(of) h(entries) -f(in) h(mapW) g(equal) f(to) i(me) 1249 3205 y(\(=) f(count_list\() e -(me,) i(mapW,) f(m) i(\)\)) 629 3308 y(nvecsQ) e(=) h(number) f(of) h -(entries) f(in) h(mapQ) g(equal) f(to) i(me) 1249 3412 -y(\(=) f(count_list\() e(me,) i(mapQ,) f(n1) h(\)\)) 629 -3516 y(nvecsQ_max) e(=) i(maximum) f(number) g(of) h(entries) f(in) h -(mapQ) g(equal) f(to) h(i,) 1249 3620 y(i) h(=) f(0) g(to) h(nprocs-1) -1249 3724 y(\(=) f(max) g(over) g(i) g(of) g(count_list\() e(i,) i -(mapQ,) g(n1) g(\)\)) 629 3827 y(sDP) 190 b(=) 47 b(sizeof\() f -(DoublePrecision) e(\)) 533 4035 y(n1) j(.....) g(\(input\)) f(INTEGER) -963 4139 y(The) h(number) f(of) h(rows) g(in) g(matrix) f(Q) 533 -4346 y(n2) h(.....) g(\(input\)) f(INTEGER) 963 4450 -y(The) h(number) f(of) h(columns) f(in) h(matrix) f(Q) 963 -4554 y(and) h(the) g(number) f(of) h(rows) f(in) i(matrix) e(W) 533 -4761 y(rowQ) h(...) g(\(input\)) f(array) g(of) h(pointers) f(to) h -(DoublePrecision,) 1345 4865 y(length) f(\(nvecsQ\)) 963 -4969 y(The) h(part) f(of) h(matrix) g(Q) g(owned) f(by) i(this) e -(processer) f(stored) 963 5073 y(in) i(packed) f(format,) g(i.e.,) g -(rowQ[i]) g(points) g(to) h(the) g(start) 963 5176 y(of) g(the) g(i-th) -f(row) h(of) h(Q) 963 5280 y(owned) e(by) h(this) g(processor,) e(i) i -(=) h(0) f(to) g(nvecsQ-1.) p 90 rotate dyy eop -%%Page: 39 40 -39 39 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(39) p Fk 533 403 a(mapQ) 47 b(...) g(\(input\)) f -(INTEGER) f(array,) h(length) h(\(n1\)) 963 506 y(The) g(i-th) f(row) h -(of) g(Q) h(is) f(owned) f(by) i(processor) 963 610 y(mapQ[i],) d(i) j -(=) f(0) h(to) f(n1-1.) 533 818 y(m) h(......) e(\(input\)) g(INTEGER) -963 922 y(The) h(number) f(of) h(columns) f(in) h(W.) 533 -1129 y(colW) g(...) g(\(input\)) f(array) g(of) h(pointers) f(to) h -(DoublePrecision,) 1679 1233 y(length) f(\(nvecsW\)) 963 -1440 y(The) h(part) f(of) h(matrix) g(W) g(owned) f(by) i(this) e -(processer) f(stored) 963 1544 y(in) i(packed) f(format) g(by) h -(columns,) f(i.e.,) g(colW[i]) g(points) 963 1648 y(to) h(the) g(first) -f(element) g(of) h(the) g(i-th) g(column) f(of) h(W) 963 -1752 y(owned) f(by) h(this) g(processor,) e(i) i(=) h(0) f(to) g -(nvecsW-1.) 533 1959 y(mapW) g(...) g(\(input\)) f(INTEGER) f(array,) h -(length) h(\(m\)) 963 2063 y(The) g(i-th) f(column) g(of) i(W) f(is) 963 -2167 y(owned) f(by) h(processor) f(mapW[i],) f(i) j(=) f(0) g(to) h -(m-1.) 533 2374 y(colZ) f(...) g(\(output\)) e(array) i(of) g(pointers) -e(to) j(DoublePrecision,) 1392 2478 y(length) e(\(nvecsW\)) 1010 -2686 y(The) h(result) f(matrix) h(Z) g(=) g(Q) h(*) f(W) h(stored) e -(identical) f(to) i(W.) 1010 2893 y(It) h(is) f(ok) g(to) g(have) g -(colZ) f(=) i(colW.) 94 b(However,) 46 b(in) h(this) 1010 -2997 y(case) g(each) g(colZ[i]=colW[i]) c(must) k(point) f(to) i(a) f -(vector) f(of) 1010 3101 y(length) h(=) g(MAX\() g(n1,) g(n2) g(\).) 533 -3308 y(iwork) g(..) g(\(workspace\)) d(INTEGER) i(array,) g(length) g -(\() i(3) f(*) h(n1) f(+) g(2) h(*) f(m) h(\)) 533 3516 -y(work) f(...) g(\(workspace\)) d(DOUBLE) j(PRECISION) e(array,) 1535 -3620 y(length) i(\() g(maximum) f(\() h(n1) g(+) h(m,) f(\(nvecsW) f(+) -h(2) h(*) f(nvecsQ_max\)) e(*) i(n2) h(\)) 390 3724 y(*/) 390 -3887 y(void) f(mxm5x\() f(n,) h(rowU,) f(mapU,) h(m,) g(colF,) f(mapF,) -h(iscratch,) e(scratch\)) 629 3991 y(Integer) g(*n,) i(*mapU,) f -(*mapF,) 94 b(*m,) 47 b(*iscratch;) 629 4095 y(DoublePrecision) c -(**colF,) j(**rowU,) g(*scratch;) 390 4302 y(/***********************) o -(****) o(****) o(***) o(****) o(****) o(***) o(****) o(****) o(***) o -(****) o(**) 438 4406 y(*) 438 4510 y(*) h(Subroutine) e(mxm5x) 438 -4614 y(*) 533 4717 y(This) i(subroutine) e(does) h(the) h(matrix) f -(multiplication) e(F) k(<-) f(U) g(*) h(F) 533 4925 y(where) f(U) g(is) -g(a) h(n) f(x) h(n) f(upper) f(trianguler) f(matrix) h(in) i(packed) e -(storage) g(format,) 533 5029 y(and) h(row) g(distributed,) 533 -5132 y(and) g(matrix) f(F) i(is) f(a) g(general) f(n) i(x) f(m) g -(matrix) g(distributed) d(by) j(columns.) 533 5340 y(ARGUMENTS) p -90 rotate dyy eop -%%Page: 40 41 -40 40 bop Fs 150 -116 a(40) 3256 b(P) m(eIGS) p Fk 533 -299 a(---------) 533 403 y(In) 47 b(the) g(following:) 629 -610 y(INTEGER) 475 b(=) 47 b("pointer) f(to) h(Integer") 629 -714 y(DOUBLE) f(PRECISION) f(=) i("pointer) f(to) h(DoublePrecision") -629 922 y(me) 238 b(=) 47 b(this) g(processor's) e(id) i(\(=) g -(mxmynd_\(\)\)) 629 1025 y(nprocs) f(=) h(number) f(of) h(allocated) f -(processors) f(\() i(=) h(mxnprc_\(\)\)) 629 1129 y(nvecsU) e(=) h -(number) f(of) h(entries) f(in) h(mapU) g(equal) f(to) i(me) 1058 -1233 y(\(=) f(count_list\() e(me,) i(mapU,) f(n) i(\)\)) 629 -1337 y(neleU_max) d(=) i(maximum) f(number) g(of) h(elements) f(of) h -(U) h(owned) e(by) h(any) 1201 1440 y(processor.) 1201 -1544 y(\(=) h(max) e(over) h(i) h(of) f(ci_size_\() e(i,) i(n,) g -(mapU\)) g(\)) 629 1648 y(nvecsF) f(=) h(number) f(of) h(entries) f(in) -h(mapF) g(equal) f(to) i(me) 1058 1752 y(\(=) f(count_list\() e(me,) i -(mapF,) f(m) i(\)\)) 629 1856 y(sDP) 190 b(=) 47 b(sizeof\() f -(DoublePrecision) e(\)) 533 2063 y(n) k(......) e(\(input\)) g(INTEGER) -963 2167 y(The) h(number) f(of) h(rows) g(and) f(columns) g(of) h(U,) h -(and) f(the) f(number) 963 2271 y(of) h(rows) g(of) g(F.) 533 -2478 y(rowU) g(...) g(\(input\)) f(array) g(of) h(pointers) f(to) h -(DoublePrecision,) 1345 2582 y(length) f(\(nvecsU\)) 963 -2686 y(The) h(part) f(of) h(matrix) g(U) g(owned) f(by) i(this) e -(processer) f(stored) 963 2790 y(in) i(packed) f(format,) g(i.e.,) g -(rowU[i]) g(points) g(to) h(the) g(diagonal) 963 2893 -y(element) f(of) h(the) g(i-th) f(row) h(of) g(U) 963 -2997 y(owned) f(by) h(this) g(processor,) e(i) i(=) h(0) f(to) g -(nvecsU-1.) 533 3205 y(mapU) g(...) g(\(input\)) f(INTEGER) f(array,) h -(length) h(\(n\)) 963 3308 y(The) g(i-th) f(row) h(of) g(U) h(is) 963 -3412 y(owned) e(by) h(processor) f(mapU[i],) f(i) j(=) f(0) g(to) h -(n-1.) 533 3620 y(m) g(......) e(\(input\)) g(INTEGER) 963 -3724 y(m) h(is) g(the) g(number) f(of) i(columns) d(in) j(F.) 533 -3931 y(colF) f(...) g(\(input/output\)) d(array) i(of) h(pointers) f -(to) h(DoublePrecision,) 1679 4035 y(length) f(\(nvecsF\)) 963 -4242 y(On) h(Entry:) 1058 4346 y(The) g(part) g(of) g(matrix) f(F) h -(owned) g(by) g(this) g(processer) e(stored) 1058 4450 -y(in) i(packed) f(format) h(by) g(columns,) e(i.e.,) i(colF[i]) e -(points) 1058 4554 y(to) i(the) g(first) g(element) e(of) j(the) f -(i-th) f(column) g(of) h(F) 1058 4658 y(owned) g(by) g(this) f -(processor,) f(i) j(=) f(0) h(to) f(nvecsF-1.) 963 4865 -y(On) g(Exit:) 1058 4969 y(The) g(result) f(matrix) g(U) i(*) f(F) h -(stored) e(in) h(the) g(same) f(manner) h(as) 1058 5073 -y(F) h(on) f(entry.) 533 5280 y(mapF) g(...) g(\(input\)) f(INTEGER) f -(array,) h(length) h(\(m\)) p 90 rotate dyy eop -%%Page: 41 42 -41 41 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(41) p Fk 963 299 a(The) 47 b(i-th) f(column) g(of) -i(F) f(is) 963 403 y(owned) f(by) h(processor) f(mapF[i],) f(i) j(=) f -(0) g(to) h(m-1.) 533 610 y(iscratch) e(..) h(\(workspace\)) e(INTEGER) -g(array,) i(length) f(\() h(3*n+2*m) f(+1) h(\)) 533 -818 y(scratch....) e(\(workspace\)) g(DOUBLE) h(PRECISION) f(array,) -1535 922 y(length) i(\() g(maximum) f(\() h(n+m,) g(mxlbuf_\(\)/sDP) d -(+) k(1,) 2442 1025 y(\(nvecsF) e(*) i(n) f(+) g(2) h(*) f(neleU_max) f -(\)) 390 1129 y(*/) 390 1293 y(void) h(mxm88) f(\() h(n,) h(colQ,) e -(mapQ,) g(m,) i(colW,) e(mapW,) g(iwork,) g(work,) h(iptr\)) 629 -1396 y(Integer) e(*n,) i(*mapQ,) f(*m,) h(*mapW,) f(*iwork;) 629 -1500 y(DoublePrecision) d(**colQ,) j(**colW,) g(*work,) g(**iptr;) 390 -1708 y(/***********************) o(****) o(****) o(***) o(****) o(****) -o(***) o(****) o(****) o(***) o(****) o(**) 438 1812 -y(*) 438 1915 y(*) h(Subroutine) e(mxm88) 438 2019 y(*) 533 -2123 y(This) i(subroutine) e(does) h(the) h(matrix) f(multiplication) e -(W) k(<-) f(Q) g(*) h(W) 533 2330 y(where) f(Q) g(is) g(a) h(n) f(x) h -(n) f(symmetric) e(matrix) h(in) i(packed) e(storage) f(format,) 533 -2434 y(and) i(row) g(\(or) g(equivalently) d(column\)) i(distributed,) -533 2538 y(and) h(matrix) f(W) i(is) f(a) g(general) f(n) i(x) f(m) g -(matrix) g(distributed) d(by) j(columns.) 533 2746 y(ARGUMENTS) 533 -2849 y(---------) 533 2953 y(In) g(the) g(following:) 629 -3161 y(INTEGER) 475 b(=) 47 b("pointer) f(to) h(Integer") 629 -3264 y(DOUBLE) f(PRECISION) f(=) i("pointer) f(to) h(DoublePrecision") -629 3472 y(me) 238 b(=) 47 b(this) g(processor's) e(id) i(\(=) g -(mxmynd_\(\)\)) 629 3576 y(nprocs) f(=) h(number) f(of) h(allocated) f -(processors) f(\() i(=) h(mxnprc_\(\)\)) 629 3680 y(nvecsW) e(=) h -(number) f(of) h(entries) f(in) h(mapW) g(equal) f(to) i(me) 1249 -3783 y(\(=) f(count_list\() e(me,) i(mapW,) f(m) i(\)\)) 629 -3887 y(nvecsQ) e(=) h(number) f(of) h(entries) f(in) h(mapQ) g(equal) f -(to) i(me) 1249 3991 y(\(=) f(count_list\() e(me,) i(mapQ,) f(n) i -(\)\)) 629 4095 y(sDP) 190 b(=) 47 b(sizeof\() f(DoublePrecision) e(\)) -533 4302 y(n) k(......) e(\(input\)) g(INTEGER) 963 4406 -y(n) h(is) g(the) g(dimension) f(of) h(the) g(symmetric) e(matrix) h(Q) -533 4614 y(colQ) h(...) g(\(input\)) f(array) g(of) h(pointers) f(to) h -(DoublePrecision,) 1345 4717 y(length) f(\(nvecsQ\)) 963 -4821 y(The) h(part) f(of) h(matrix) g(Q) g(owned) f(by) i(this) e -(processer) f(stored) 963 4925 y(in) i(packed) f(format,) g(i.e.,) g -(colQ[i]) g(points) g(to) h(the) g(diagonal) 963 5029 -y(element) f(of) h(the) g(i-th) f(column) g(\(or) h(equivalently) e -(row\)) h(of) i(Q) 963 5132 y(owned) e(by) h(this) g(processor,) e(i) i -(=) h(0) f(to) g(nvecsQ-1.) 533 5340 y(mapQ) g(...) g(\(input\)) f -(INTEGER) f(array,) h(length) h(\(n\)) p 90 rotate dyy -eop -%%Page: 42 43 -42 42 bop Fs 150 -116 a(42) 3256 b(P) m(eIGS) p Fk 963 -299 a(The) 47 b(i-th) f(column) g(\(or) h(equivalently) e(row\)) h(of) i -(Q) f(is) 963 403 y(owned) f(by) h(processor) f(mapQ[i],) f(i) j(=) f -(0) g(to) h(n-1.) 533 610 y(m) g(......) e(\(input\)) g(INTEGER) 963 -714 y(m) h(is) g(the) g(number) f(of) i(columns) d(in) j(W.) 533 -922 y(colW) f(...) g(\(input/output\)) d(array) i(of) h(pointers) f(to) -h(DoublePrecision,) 1679 1025 y(length) f(\(nvecsW\)) 963 -1233 y(On) h(Entry:) 1058 1337 y(The) g(part) g(of) g(matrix) f(W) h -(owned) g(by) g(this) g(processer) e(stored) 1058 1440 -y(in) i(packed) f(format) h(by) g(columns,) e(i.e.,) i(colW[i]) e -(points) 1058 1544 y(to) i(the) g(first) g(element) e(of) j(the) f -(i-th) f(column) g(of) h(W) 1058 1648 y(owned) g(by) g(this) f -(processor,) f(i) j(=) f(0) h(to) f(nvecsW-1.) 963 1856 -y(On) g(Exit:) 1058 1959 y(The) g(result) f(matrix) g(Q) i(*) f(W) h -(stored) e(in) h(the) g(same) f(manner) h(as) 1058 2063 -y(W) h(on) f(entry.) 533 2271 y(mapW) g(...) g(\(input\)) f(INTEGER) f -(array,) h(length) h(\(m\)) 963 2374 y(The) g(i-th) f(column) g(of) i -(W) f(is) 963 2478 y(owned) f(by) h(processor) f(mapW[i],) f(i) j(=) f -(0) g(to) h(m-1.) 533 2790 y(iwork) f(..) g(\(workspace\)) d(INTEGER) i -(array,) g(length) g(\() i(2*\(n+m\)+nvecsW+nvecsQ) 42 -b(\)) 533 2997 y(work) 47 b(...) g(\(workspace\)) d(DOUBLE) j -(PRECISION) e(array,) 1535 3101 y(length) i(\() g(maximum) f(\() h -(\(nvecsW+1\)*n,) d(mxlbuf_\(\)/sDP) h(+) i(1) h(\)) 533 -3308 y(iptr) f(...) g(\(workspace) e(\)) i(array) g(of) g(pointers) e -(to) i(DoublePrecision,) 1583 3412 y(length) f(\(nvecsW\)) 390 -3620 y(*/) p Fg 150 3813 a(4.4.4) 63 b(TRED2:) e(Householder) 43 -b(reduction) e(of) g(a) f(symmetric) f(matrix) h(to) 464 -3938 y(tridiagonal) h(form) p Fs 275 4131 a(Let) p Fo -31 w(A) p Fs 30 w(b) s(e) 30 b(a) g(symmetric) g(matrix) g(stored) h -(in) e(pac) m(k) m(ed.) 42 b(Then) 30 b(subroutine) e(TRED2) j -(computes) g(the) 150 4240 y(Householder) e(transformation) h(matrix) g -(Q) g(and) g(the) g(tridiagonal) f(matrix) p Fo 30 w(T) p -Fs 30 w(suc) m(h) h(that) p Fo 31 w(A) p Fs 25 w(=) p -Fo 25 w(QTQ) p Fe 3658 4207 a(T) p Fs 275 4375 a(This) c(co) s(de) i -(originates) f(from) g(Shirish) e(Chinc) m(halk) -5 b(ar.) 37 -b(W) -8 b(e) 30 b(ha) m(v) m(e) f(mo) s(di\014ed) c(it) j(to) g(suit) f -(our) g(purp) s(ose.) 150 4485 y(W) -8 b(e) 32 b(are) e(resp) s -(onsible) e(for) i(in) m(tro) s(ducing) e(an) m(y) j(bugs) e(or) i -(errors.) p Fk 390 4614 a(int) 47 b(tred2) f(\(n,) h(vecA,) g(mapA,) f -(Q,) h(mapQ,) f(diag,) h(upperdiag,) e(iwork,) h(work) h(\)) 629 -4717 y(double) f(**vecA,) 714 b(/*) 47 b(matrix) f(to) h(be) g(reduced) -f(*/) 724 4821 y(**Q,) 763 b(/*) 47 b(Householder) e(matrix) h(*/) 724 -4925 y(*diag,) 619 b(/*) 47 b(diagonal) f(elements) f(of) i -(tri-diagonal) e(matrix) h(*/) 724 5029 y(*upperdiag,) 379 -b(/*) 47 b(upper) f(diagonal) g(elements) g(of) h(tri-diagonal) d(ma-) -390 5132 y(trix) j(*/) 724 5236 y(*work;) 523 b(/*) 48 -b(Householder) c(vector) i(\(temp) h(space) f(of) h(size) g(n) g(dou-) -390 5340 y(bles\)) f(*/) p 90 rotate dyy eop -%%Page: 43 44 -43 43 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(43) p Fk 629 403 a(int) 142 b(*n,) 858 -b(/*) 47 b(problem) f(size) h(*/) 724 506 y(*mapA,) 724 -610 y(*mapQ,) 724 714 y(*iwork;) 475 b(/*) 48 b(integer) d(scratch) h -(work) h(space) f(*/) 485 922 y(/*) 438 1129 y(TRED2) g(:) i(reduction) -d(of) i(a) g(real) g(symmetric) e(matrix) h(to) i(tri-diagonal) c(form) -820 1233 y(Uses) i(Householder) f(reductions.) 438 1440 -y(INPUT:) 581 1544 y(n) 238 b(->) 95 b(integer) 46 b(,) h(matrix) g -(size.) 581 1752 y(**A) 142 b(->) 95 b(\(1-D) 47 b(array) f(of) h -(pointers) f(to) h(doubles\)) f(input) g(matrix) g(to) h(be) g -(reduced.) 581 1959 y(mapA) 94 b(->) h(\(integer) 46 -b(array/) g(input\)) g(integer) g(array) g(of) h(length) f(n) 1488 -2063 y(distribution) e(the) 533 2271 y(**Q) 190 b(->) 95 -b(\(1-D) 47 b(array) f(of) h(pointers) f(to) h(doubles\)) f -(Householder) e(matrix) i(to) i(be) f(stored) 1535 2374 -y(in) h(packed) e(storage) g(format) g(as) h(discussed) e(in) i -(section) f(3.2.) 1535 2478 y(currently) g(assumes) g(that) g(mapA[i]) g -(=) h(mapQ[i]) f(for) h(all) g(i) 533 2686 y(mapQ) 381 -b(->) 95 b(\(integer) 45 b(array/) h(input\)) h(integer) e(array) i(of) -g(length) f(n) 1488 2790 y(distribution) e(the) j(same) g(as) g(mapA) -581 2997 y(OUTPUT:) 581 3205 y(diag[0:n-1]) 426 b(->) 95 -b(diagonal) 46 b(elements) f(of) j(the) f(tri-diagonal) d(matrix) 1535 -3308 y(obtained) i(from) h(A) 581 3412 y(upperdiag[1:n-1]) 186 -b(->) 95 b(upper) 47 b(diagonal) e(elements) h(of) h(the) g -(tri-diagonal) d(matrix) 1535 3516 y(obtained) i(from) h(A.) g -(upperdiag[0]) d(is) j(set) g(to) h(0.0) e(and) 1535 -3620 y(upperdiag[1]) f(to) i(upperdiag[n-1]) d(contains) i(the) g -(desired) 1535 3724 y(result) 581 3931 y(**Q) 190 b(->) 95 -b(Householder) 45 b(matrix) h(\() h(generated) e(by) j(Householder) c -(reflections\)) 1106 4035 y(distributed) h(by) i(rows\(or) f(columns\)) -f(in) i(a) h(wrap) e(fashion) g(\(compact\)) 1106 4139 -y(same) h(distribution) d(as) j(mapA) 581 4346 y(mapQ) 333 -b(\(integer) 45 b(array) i(of) g(length) f(n\)) h(current) f(returns) g -(a) h(copy) g(of) g(mapA,) 1106 4450 y(same) g(distribution) d(as) j -(matrixA) 533 4658 y(*/) p Fg 150 4913 a(4.4.5) 63 b(PSTEBZ) 41 -b(eigen) m(v) -7 b(alues) 41 b(of) g(real) g(symmetric) e(tridiagonal) i -(matrix) p Fs 275 5121 a(Giv) m(en) d(a) h(real) f(symmetric) g -(tridiagonal) e(matrix) p Fo 38 w(T) p Fs(.) j(The) f(subroutine) p -Fo 36 w(PSTEBZ) p Fs 37 w(computes) h(the) 150 5230 y(sp) s(eci\014ed) -31 b(eigen) m(v) -5 b(alues) 32 b(of) p Fo 33 w(T) p -Fs 33 w(b) m(y) g(bisection) g(using) f(Sturm) g(sequence.) 48 -b(The) 32 b(syn) m(tax) h(used) e(is) h(not) h(quit) 150 -5340 y(that) e(of) g(curren) m(t) f(LAP) -8 b(A) m(CK) 30 -b(dstebz) h(\() f(notice) h(that) g(the) f(e-arra) m(y) i(is) d -(di\013eren) m(t) h(\).) p 90 rotate dyy eop -%%Page: 44 45 -44 44 bop Fs 150 -116 a(44) 3256 b(P) m(eIGS) p Fk 676 -299 a(subroutine) 45 b(pstebz\() h(job,) h(n,) g(lb,) g(ub,) g(jjjlb,) f -(jjjub,) g(abstol,) g(d,) h(e,) 629 403 y($) 906 b(mapZ,) 47 -b(neigval,) e(nsplit,) h(eval,) g(iblock,) g(isplit,) 629 -506 y($) 906 b(work,) 47 b(iwork,) f(info\)) 676 714 -y(Integer) 571 b(job,) 47 b(n,) g(jjjlb,) f(jjjub,) g(mapZ\(*\),) g -(neigval,) f(nsplit,) 629 818 y($) 906 b(iblock\(*\),) 45 -b(isplit\(*\),) g(iwork\(*\),) g(info) 676 922 y(Double) h(Precision) -141 b(lb,) 47 b(ub,) g(abstol,) f(d\(*\),) g(e\(*\),) h(eval\(*\),) e -(work\(*\)) 390 1025 y(c) 390 1129 y(c) 238 b(Arguments) 46 -b(are) h(the) f(same) h(as) g(for) g(the) g(C) h(call) e(sequence,) f -(but) i(any) 390 1233 y(c) 238 b(reference) 46 b(to) h("pointer) e(to) j -(data) e(type") h(should) f(be) h(interpreted) e(as) 390 -1337 y(c) 238 b("array) 46 b(of) i(data) e(type".) 94 -b(Also,) 46 b(C) i(routine) e(indexing) f("from) i(0) g(to) g(k-1") g -(should) 390 1440 y(c) 238 b(be) 48 b(interpreted) c(as) j(indexing) f -("from) g(1) i(to) f(k") g(in) g(fortran.) 390 1544 y(c) 390 -1708 y(void) g(pstebz_\() e(job,) i(n,) g(lb,) g(ub,) g(jjjlb,) f -(jjjub,) g(abstol,) g(d,) h(e,) g(mapZ,) g(neigval,) 629 -1812 y(nsplit,) e(eval,) i(iblock,) f(isplit,) f(work,) i(iwork,) f -(info\)) 629 2019 y(Integer) 570 b(*job,) 47 b(*n,) g(*jjjlb,) f -(*jjjub,) f(*mapZ,) h(*neigval,) g(*nsplit,) 1345 2123 -y(*iblock,) f(*isplit,) h(*iwork,) f(*info;) 629 2227 -y(DoublePrecision) 425 b(*lb,) 47 b(*ub,) f(*abstol,) g(*d,) h(*e,) g -(*eval,) f(*work;) 390 2434 y(/*) 438 2538 y(*) 95 b(Parallel) 45 -b(version) h(of) h(LAPACK's) f(DSTEBZ.) 438 2746 y(*) 95 -b(This) 47 b(routine) e(is) j(directly) d(callable) h(from) g(both) h -(FORTRAN) f(and) h(C.) 438 2849 y(*) 95 b(The) 47 b(documentation) d -(below) i(always) g(uses) h(FORTRAN) f(array) g(indexing,) 438 -2953 y(*) 95 b(i.e.,) 46 b(1) i(to) f(N,) g(rather) f(then) h(C) g -(array) g(indexing,) e(i.e.,) 94 b(0) 47 b(to) h(N-1.) 438 -3057 y(*) 95 b(This) 47 b(should) f(be) h(kept) f(in) i(mind) e(when) h -(calling) f(this) g(routine) g(from) h(C.) 438 3161 y(*) 95 -b(Also) 47 b(when) f(calling) g(this) h(routine) e(from) i(C) 438 -3264 y(*) 190 b(INTEGER) 46 b(\(array\)) 523 b(means) 47 -b("pointer) e(to) i(Integer") f(and) 438 3368 y(*) 190 -b(DOUBLE) 46 b(PREICISION) f(\(array\)) h(means) h("pointer) e(to) i -(DoublePrecision") 438 3680 y(*) 95 b(Purpose) 438 3783 -y(*) g(=======) 438 3991 y(*) g(PSTEBZ) 46 b(computes) g(the) g -(eigenvalues) f(of) i(a) h(symmetric) d(tridiagonal) 438 -4095 y(*) 95 b(matrix) 46 b(T.) 95 b(The) 47 b(user) f(may) h(ask) g -(for) g(all) g(eigenvalues,) e(all) h(eigenvalues) 438 -4198 y(*) 95 b(in) 47 b(the) g(half-open) e(interval) h(\(LB,) g(UB],) h -(or) g(the) g(JJJLB-th) f(through) g(JJJUB-th) 438 4302 -y(*) 95 b(eigenvalues.) 438 4510 y(*) g(To) 47 b(avoid) f(overflow,) g -(the) h(matrix) f(must) g(be) i(scaled) e(so) h(that) f(its) 438 -4614 y(*) 95 b(largest) 46 b(element) g(is) h(no) g(greater) f(than) g -(overflow**\(1/2\)) e(*) 438 4717 y(*) 95 b(underflow**\(1/4\)) 43 -b(in) k(absolute) f(value,) g(and) h(for) g(greatest) 438 -4821 y(*) 95 b(accuracy,) 45 b(it) i(should) f(not) h(be) h(much) e -(smaller) g(than) h(that.) 438 5029 y(*) 95 b(See) 47 -b(W.) g(Kahan) f("Accurate) g(Eigenvalues) e(of) k(a) f(Symmetric) e -(Tridiagonal) 438 5132 y(*) 95 b(Matrix",) 45 b(Report) i(CS41,) f -(Computer) f(Science) h(Dept.,) g(Stanford) 438 5236 -y(*) 95 b(University,) 45 b(July) h(21,) h(1966.) p 90 rotate -dyy eop -%%Page: 45 46 -45 45 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(45) p Fk 438 299 a(*) 95 b(Arguments) 438 -403 y(*) g(=========) 438 714 y(*) g(JOB) 238 b(\(input\)) 46 -b(INTEGER) 438 818 y(*) 477 b(=) 47 b(1) 95 b(:) 48 b(\("All"\)) 141 -b(all) 47 b(eigenvalues) e(will) h(be) i(found.) 438 -922 y(*) 477 b(=) 47 b(2) 95 b(:) 48 b(\("Value"\)) d(all) i -(eigenvalues) e(in) i(the) g(half-open) e(interval) 438 -1025 y(*) 1288 b(\(LB,) 47 b(UB]) g(will) f(be) h(found.) 438 -1129 y(*) 477 b(=) 47 b(3) 95 b(:) 48 b(\("Index"\)) d(the) i(JJJLB-th) -f(through) f(JJJUB-th) h(eigenvalues) f(\(of) i(the) 438 -1233 y(*) 1288 b(entire) 46 b(matrix\)) g(will) h(be) g(found.) 438 -1440 y(*) 95 b(N) 334 b(\(input\)) 46 b(INTEGER) 438 -1544 y(*) 477 b(The) 47 b(order) f(of) h(the) g(tridiagonal) e(matrix) h -(T.) 95 b(N) 47 b(>=) g(0.) 438 1752 y(*) 95 b(LB) 286 -b(\(input\)) 46 b(DOUBLE) g(PRECISION) 438 1856 y(*) 95 -b(UB) 286 b(\(input\)) 46 b(DOUBLE) g(PRECISION) 438 -1959 y(*) 477 b(If) 47 b(JOB=2,) f(the) h(lower) f(and) h(upper) g -(bounds) f(of) h(the) g(interval) e(to) 438 2063 y(*) 477 -b(be) 47 b(searched) e(for) i(eigenvalues.) 93 b(Eigenvalues) 44 -b(less) j(than) g(or) g(equal) 438 2167 y(*) 477 b(to) 47 -b(LB,) g(or) g(greater) f(than) g(UB,) h(will) g(not) g(be) g -(returned.) 93 b(LB) 47 b(<) h(UB.) 438 2271 y(*) 477 -b(Not) 47 b(referenced) e(if) i(JOB) g(=) g(1) h(or) f(3.) 438 -2478 y(*) 95 b(JJJLB) 142 b(\(input\)) 46 b(INTEGER) 438 -2582 y(*) 95 b(JJJUB) 142 b(\(input\)) 46 b(INTEGER) 438 -2686 y(*) 477 b(If) 47 b(JOB=3,) f(the) h(indices) f(\(in) h(ascending) -e(order\)) h(of) h(the) 438 2790 y(*) 477 b(smallest) 45 -b(and) i(largest) f(eigenvalues) f(to) i(be) g(returned.) 438 -2893 y(*) 477 b(1) 47 b(<=) g(JJJLB) g(<=) g(JJJUB) f(<=) h(N,) h(if) f -(N) g(>) h(0.) 438 2997 y(*) 477 b(Not) 47 b(referenced) e(if) i(JOB) g -(=) g(1) h(or) f(2.) 438 3205 y(*) 95 b(ABSTOL) f(\(input\)) 46 -b(DOUBLE) g(PRECISION) 438 3308 y(*) 477 b(The) 47 b(absolute) e -(tolerance) g(for) i(the) g(eigenvalues.) 92 b(An) 48 -b(eigenvalue) 438 3412 y(*) 477 b(\(or) 47 b(cluster\)) e(is) i -(considered) e(to) j(be) f(located) f(if) h(it) g(has) g(been) 438 -3516 y(*) 477 b(determined) 45 b(to) i(lie) g(in) g(an) g(interval) f -(whose) g(width) g(is) i(ABSTOL) e(or) 438 3620 y(*) 477 -b(less.) 94 b(If) 47 b(ABSTOL) f(is) h(less) g(than) g(or) g(equal) f -(to) h(zero,) g(then) f(ULP*|T|) 438 3724 y(*) 477 b(will) 46 -b(be) i(used,) e(where) g(|T|) h(means) g(the) f(1-norm) h(of) g(T.) 438 -3931 y(*) 477 b(Eigenvalues) 44 b(will) j(be) g(computed) f(most) g -(accurately) f(when) i(ABSTOL) f(is) 438 4035 y(*) 477 -b(set) 47 b(to) g(twice) f(the) h(underflow) e(threshold) h -(2*DLAMCH\('S'\),) e(not) i(zero.) 438 4242 y(*) 95 b(D) 334 -b(\(input\)) 46 b(DOUBLE) g(PRECISION) f(array,) h(dimension) f(\(N\)) -438 4346 y(*) 477 b(The) 47 b(n) g(diagonal) f(elements) f(of) i(the) g -(tridiagonal) e(matrix) h(T.) 438 4554 y(*) 95 b(E) 334 -b(\(input\)) 46 b(DOUBLE) g(PRECISION) f(array,) h(dimension) f(\(N\)) -438 4658 y(*) 477 b(The) 47 b(first) f(element) g(of) h(E,) g(E\(1\),) g -(is) g(junk,) f(the) h(rest) g(of) g(E,) g(E\(2:N\),) 438 -4761 y(*) 477 b(contains) 45 b(the) i(\(n-1\)) g(off-diagonal) d -(elements) i(of) h(the) g(tridiagonal) 438 4865 y(*) 477 -b(matrix) 46 b(T.) 438 5073 y(*) 95 b(MAPZ) 190 b(\(input\)) 46 -b(INTEGER) f(array,) h(dimension) g(\(N\)) 438 5176 y(*) 477 -b(A) 47 b(list) g(of) g(the) g(ids) g(of) g(the) g(processors) e(which) -h(are) h(to) g(participate) 438 5280 y(*) 477 b(in) 47 -b(the) g(eigenvalue) e(computation.) p 90 rotate dyy -eop -%%Page: 46 47 -46 46 bop Fs 150 -116 a(46) 3256 b(P) m(eIGS) p Fk 438 -403 a(*) 95 b(NEIGVAL) 46 b(\(output\)) f(INTEGER) 438 -506 y(*) 477 b(The) 47 b(actual) f(number) g(of) h(eigenvalues) e -(found.) h(0) h(<=) g(NEIGVAL) f(<=) h(N.) 438 714 y(*) 95 -b(NSPLIT) f(\(output\)) 45 b(INTEGER) 438 818 y(*) 477 -b(The) 47 b(number) f(of) h(diagonal) e(blocks) i(in) g(the) g(matrix) f -(T.) 438 922 y(*) 477 b(1) 47 b(<=) g(NSPLIT) f(<=) i(N.) 438 -1129 y(*) 95 b(EVAL) 190 b(\(output\)) 45 b(DOUBLE) h(PRECISION) g -(array,) g(dimension) f(\(N\)) 438 1233 y(*) 477 b(On) 47 -b(exit,) f(the) h(first) g(NEIGVAL) e(elements) h(of) h(EVAL) g(will) f -(contain) g(the) 438 1337 y(*) 477 b(eigenvalues.) 92 -b(\(PSTEBZ) 46 b(may) h(use) g(the) f(remaining) g(N-NEIGVAL) f -(elements) h(as) 438 1440 y(*) 477 b(workspace.\)) 438 -1544 y(*) g(The) 47 b(eigenvalues) d(will) j(be) g(grouped) f(by) h -(split-off) e(block) i(\(see) f(IBLOCK,) 438 1648 y(*) 477 -b(ISPLIT\)) 46 b(and) g(ordered) g(from) h(smallest) e(to) j(largest) d -(within) i(the) f(block.) 438 1856 y(*) 95 b(IBLOCK) f(\(output\)) 45 -b(INTEGER) h(array,) g(dimension) f(\(N\)) 438 1959 y(*) 477 -b(At) 47 b(each) g(row/column) e(j) i(where) f(E\(j\)) h(is) g(zero) g -(or) g(small,) f(the) 438 2063 y(*) 477 b(matrix) 46 -b(T) h(is) g(considered) e(to) j(split) e(into) h(a) g(block) f -(diagonal) 438 2167 y(*) 477 b(matrix.) 93 b(On) 47 b(exit,) g(if) g -(INFO) g(=) g(0,) g(IBLOCK\(i\)) f(specifies) f(to) i(which) 438 -2271 y(*) 477 b(block) 46 b(\(from) g(1) i(to) f(the) g(number) f(of) h -(blocks\)) f(the) h(eigenvalue) e(EVAL\(i\)) 438 2374 -y(*) 477 b(belongs.) 93 b(\(DSTEBZ) 46 b(may) h(use) g(the) g -(remaining) e(N-NEIGVAL) g(elements) h(as) 438 2478 y(*) 477 -b(workspace.\)) 438 2686 y(*) 95 b(ISPLIT) f(\(output\)) 45 -b(INTEGER) h(array,) g(dimension) f(\(N\)) 438 2790 y(*) 477 -b(The) 47 b(splitting) e(points,) h(at) h(which) f(T) i(breaks) e(up) h -(into) g(submatrices.) 438 2893 y(*) 477 b(The) 47 b(first) f -(submatrix) f(consists) h(of) h(rows/columns) d(1) k(to) f -(ISPLIT\(1\),) 438 2997 y(*) 477 b(the) 47 b(second) f(of) h -(rows/columns) d(ISPLIT\(1\)+1) h(through) h(ISPLIT\(2\),) 438 -3101 y(*) 477 b(etc.,) 46 b(and) h(the) g(NSPLIT-th) e(consists) h(of) h -(rows/columns) 438 3205 y(*) 477 b(ISPLIT\(NSPLIT-1\)+1) 43 -b(through) i(ISPLIT\(NSPLIT\)=N.) 438 3308 y(*) 477 b(\(Only) 46 -b(the) h(first) f(NSPLIT) g(elements) g(will) h(actually) e(be) i -(used,) g(but) 438 3412 y(*) 477 b(since) 46 b(the) h(user) g(cannot) f -(know) g(a) i(priori) e(what) h(value) f(NSPLIT) g(will) 438 -3516 y(*) 477 b(have,) 46 b(N) i(words) e(must) h(be) g(reserved) e -(for) i(ISPLIT.\)) 438 3724 y(*) 95 b(WORK) 190 b(\(workspace\)) 44 -b(DOUBLE) j(PRECISION) e(array,) h(dimension) f(\() j(\)) 438 -3931 y(*) 95 b(IWORK) 142 b(\(workspace\)) 44 b(INTEGER) i(array,) g -(dimension) g(\() h(\)) 438 4139 y(*) 95 b(INFO) 190 -b(\(output\)) 45 b(INTEGER) 438 4346 y(*) 477 b(PSTEBZ) 46 -b(attempts) f(to) j(return) e(the) h(same) f(INFO) h(on) g(all) g -(processors) e(in) i(MAPZ.) 438 4450 y(*) 477 b(Currently,) 45 -b(however,) g(if) i(the) g(input) g(data) f(is) i(invalid,) d(-50) i(<) -g(INFO) g(<) h(0,) 438 4554 y(*) 477 b(then) 46 b(INFO) h(will) g(be) g -(different) e(on) i(different) f(processors.) 438 4761 -y(*) 477 b(=) 47 b(0:) 143 b(successful) 45 b(exit) 438 -4969 y(*) 477 b(<) 47 b(0) h(&) 438 5073 y(*) 477 b(>) 47 -b(-50:) g(if) g(INFO) g(=) g(-i,) g(the) g(i-th) g(argument) e(had) i -(an) g(illegal) f(value) 438 5280 y(*) 477 b(=) 47 b(-51:) g(Then) f -(the) h(input) g(data) f(was) h(not) g(the) g(same) g(on) g(all) g -(processors) e(in) i(MAPZ) p 90 rotate dyy eop -%%Page: 47 48 -47 47 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(47) p Fk 438 403 a(*) 477 b(>) 47 -b(0:) 143 b(some) 46 b(or) i(all) f(of) g(the) g(eigenvalues) d(failed) -i(to) i(converge) d(or) 438 506 y(*) 811 b(were) 46 b(not) h(computed,) -f(or) h(they) f(were) h(computed) f(incorrectly:) 438 -714 y(*) 811 b(=1:) 47 b(routine) f(DSTEBZ3) f(returned) h(a) h -(non-zero) f(info.) 94 b(Meaning) 438 818 y(*) 1002 b(that) 46 -b(on) i(one) e(or) i(more) e(processors) f(some) i(or) g(all) g(of) g -(the) 438 922 y(*) 1002 b(eigenvalues) 44 b(failed) j(to) g(converge) e -(or) i(were) g(not) g(computed) 438 1025 y(*) 1002 b(In) 47 -b(this) g(case) f(the) h(processor) e(with) i(a) g(non-zero) f(info) h -(from) 438 1129 y(*) 1002 b(DSETBZ3) 46 b(prints) g(and) h(error) f -(message) g(to) h(stderr.) 438 1337 y(*) 811 b(=2:) 47 -b(NSPLIT) f(and/or) g(ISPLIT) g(were) h(not) g(the) f(same) h(on) g -(all) g(processors) 438 1544 y(*) 811 b(=3:) 47 b(Relative) e -(processor) h(i) h(computed) f(an) h(eigenvalue) e(larger) h(than) 438 -1648 y(*) 1002 b(the) 47 b(smallest) e(eigenvalue) g(computed) h(by) h -(relative) e(pro-) 390 1752 y(cessor) h(i+1) 438 1856 -y(*) 1002 b(for) 47 b(some) f(i.) 95 b(This) 47 b(should) f(not) h -(occur) f(using) h(the) f(cur-) 390 1959 y(rent) h(algorithms.) 438 -2167 y(*) 811 b(=4:) 47 b(The) g(number) f(of) h(eigenvalues) e(found) h -(in) h(a) h(block) e(of) h(T) h(is) f(bigger) 438 2271 -y(*) 1002 b(then) 46 b(the) h(dimension) f(of) h(the) g(block.) 438 -2582 y(*) 715 b(In) 48 b(theory) e(INFO) g(=) i(2,) f(3,) g(or) g(4) h -(should) e(never) g(occur.) 94 b(If) 47 b(they) g(do) g(occur) 438 -2686 y(*) 715 b(then) 47 b(DSTEBZ3) f(failed) g(to) h(correctly) e -(compute) h(the) h(requested) e(eigenvalues.) 438 2893 -y(*) 715 b(Note) 47 b(that) g(DSTEBZ3) e(is) j(a) f(modification) e(of) -i(LAPACK's) e(DSTEBZ.) 94 b(The) 438 2997 y(*) 715 b(modifications) 45 -b(had) h(to) i(be) f(made) f(to) i(avoid) e(gettings) g(INFOs) g(like) h -(3) g(and) g(4.) 438 3205 y(*/) p Fg 150 3440 a(4.4.6) 63 -b(PSTEIN:) 40 b(eigen) m(v) m(ectors) h(of) g(real) f(symmetric) g -(tridiagonal) h(matrix) p Fs 275 3638 a(Giv) m(en) 23 -b(a) i(real) e(symmetric) g(tridiagonal) g(matrix) p -Fo 23 w(T) p Fs 24 w(and) g(some) i(of) f(its) f(eigen) m(v) -5 -b(alues.) 39 b(The) 23 b(subroutine) p Fo 150 3747 a(PSTEBZ) p -Fs 40 w(computes) 42 b(the) g(sp) s(eci\014ed) e(eigen) m(v) m(ectors) j -(of) p Fo 42 w(T) p Fs(.) f(The) f(syn) m(tax) h(used) f(is) g(not) h -(quit) f(that) h(of) 150 3857 y(curren) m(t) 30 b(LAP) -8 -b(A) m(CK) 31 b(dstein) e(\() i(notice) f(that) h(the) g(e-arra) m(y) g -(is) f(di\013eren) m(t) g(\).) p Fk 390 3991 a(void) 47 -b(pstein) f(\() h(n,) g(dd,) g(ee,) g(meigval,) f(eval,) g(iblock,) g -(nsplit,) g(isplit,) 629 4095 y(mapZ,) g(vecZ,) g(ddwork,) g(iiwork,) g -(ppiwork,) g(info) g(\)) 629 4302 y(Integer) 570 b(*n,) 47 -b(*meigval,) f(*iblock,) f(*nsplit,) h(*isplit,) f(*mapZ,) 1535 -4406 y(*iiwork,) h(*info,) g(**ppiwork;) 629 4510 y(DoublePrecision) 377 -b(*dd,) 47 b(*ee,) g(*eval,) f(**vecZ,) g(*ddwork;) 485 -4717 y(/*) 533 4925 y(*) i(Driver) e(to) h(compute) f(eigenvectors) e -(of) j(a) h(symmetric) d(tridiagonal) g(matrix.) 533 -5029 y(*) j(Basically) d(a) i(parallel) f(version) g(of) h(LAPACK's) e -(DSTEIN.) 533 5236 y(*) 95 b(n) 48 b(.........) d(The) i(dimension) e -(of) i(the) g(matrix.) p 90 rotate dyy eop -%%Page: 48 49 -48 48 bop Fs 150 -116 a(48) 3256 b(P) m(eIGS) p Fk 533 -299 a(*) 95 b(dd) 48 b(........) d(The) i(diagonal) f(of) h(the) g -(matrix.) 533 506 y(*) 95 b(ee) 48 b(........) d(The) i(off-diagonal) d -(of) k(the) f(matrix.) 93 b(ee[0]) 46 b(is) i(junk,) e(the) 533 -610 y(*) 668 b(actual) 46 b(off-diagonal) f(starts) h(at) h(ee[1].) 533 -818 y(*) 95 b(meigval) 46 b(...) h(\(input\)) f(Integer) 533 -922 y(*) 668 b(The) 47 b(number) f(of) h(eigenvalues) e(found) 533 -1129 y(*) 95 b(eval) 47 b(......) f(\(input\)) g(DoublePrecision) e -(array,) i(length) g(\(neigval\)) 533 1233 y(*) 668 b(The) 47 -b(actual) f(eigenvalues.) 92 b(Sorted) 46 b(by) i(split) e(of) h -(block,) 533 1337 y(*) 668 b(and) 47 b(within) f(a) i(block) e(sorted) g -(by) h(value.) 533 1544 y(*) 95 b(iblock) 46 b(....) h(\(input\)) f -(Integer) g(array,) g(length) g(\(neigval\)) 533 1648 -y(*) 668 b(Array) 46 b(from) h(pstebz.) 533 1856 y(*) 95 -b(nsplit) 46 b(....) h(\(input\)) f(Integer) 533 1959 -y(*) 668 b(The) 47 b(number) f(of) h(split) g(points) f(in) h(the) g -(tridiagonal) e(matrix.) 533 2063 y(*) 668 b(From) 47 -b(pstebz.) 533 2271 y(*) 95 b(isplit) 46 b(....) h(\(input\)) f -(Integer) g(array,) g(length) g(\(nsplit\)) 533 2374 -y(*) 668 b(Array) 46 b(from) h(pstebz.) 533 2582 y(*) 95 -b(mapZ) 190 b(\(input/output\)) 44 b(INTEGER) i(array,) g(dimension) f -(\(meigval\)) 533 2686 y(*) 477 b(On) 47 b(entry:) 533 -2893 y(*) 477 b(mapZ\(i\)) 46 b(=) h(the) g(id) h(of) f(a) g(processor) -e(which) i(has) g(room) f(for) h(the) 533 2997 y(*) 954 -b(i-th) 47 b(eigenvector,) e(i) i(=) g(0) h(to) f(meigval-1) 533 -3101 y(*) 477 b(On) 47 b(exit:) 533 3205 y(*) 573 b(mapZ\(i\)) 45 -b(=) j(the) f(id) g(of) g(the) g(processor) e(which) i(actually) e -(owns) i(the) g(i-) 390 3308 y(th) 533 3412 y(*) 1050 -b(eigenvector,) 44 b(i) k(=) f(0) h(to) f(meigval-1.) 533 -3620 y(*) 477 b(The) 47 b(value) f(of) i(mapZ) e(on) h(exit) g(may) g -(be) g(different) e(then) i(on) g(entry.) 533 3827 y(*) 95 -b(vecZ) 190 b(\(output\)) 46 b(array) g(of) h(pointers) f(to) h -(DoublePrecision) d(\(DoublePre-) 390 3931 y(cision) i(**\)) 533 -4035 y(*) 907 b(dimension) 45 b(\() i(nvecsZ) g(\)) 533 -4139 y(*) 477 b(On) 47 b(entry:) 533 4242 y(*) 620 b(vecZ[i],) 46 -b(i) h(=) h(0) f(to) g(nvecsZ-1,) f(should) g(point) g(to) h(an) h -(array) e(of) h(length) f(n.) 533 4450 y(*) 477 b(On) 47 -b(exit:) 533 4658 y(*) 573 b(vecZ[i],) 45 b(i) j(=) f(0) h(to) f -(nvecsZ-1,) e(points) h(to) h(the) g(i-th) g(eigenvector) 533 -4761 y(*) 573 b(\(as) 47 b(determined) e(by) i(the) g(exit) f(values) g -(in) i(mapZ\)) e(owned) g(by) h(this) 533 4865 y(*) 573 -b(processor.) 533 5073 y(*) g(The) 47 b(eigenvectors) d(are) j -(normalized) e(such) i(that:) f(Z'*) h(Z) g(=) h(I.) p -90 rotate dyy eop -%%Page: 49 50 -49 49 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(49) p Fk 533 299 a(*) 95 b(ddwork) 46 -b(....) h(\(workspace\)) e(DoublePrecision) e(array) 533 -403 y(*) 95 b(iiwork) 46 b(....) h(\(workspace\)) e(Integer) h(array,) -533 506 y(*) 95 b(ppiwork) 46 b(...) h(\(workspace\)) e(array) h(of) h -(pointers) f(to) h(Integer,) 533 818 y(*) 95 b(INFO) 47 -b(...) g(\(output\)) e(INTEGER) 533 1025 y(*) 525 b(PSTEIN) 46 -b(attempts) g(to) h(return) f(the) h(same) f(INFO) h(on) g(all) g -(processors) e(in) i(MAPZ.) 533 1129 y(*) 525 b(Currently,) 45 -b(however,) g(if) j(the) f(input) f(data) h(is) g(invalid,) e(-50) i(<) -h(INFO) e(<) i(0,) 533 1233 y(*) 525 b(then) 47 b(INFO) f(will) h(be) g -(different) e(on) i(different) f(processors.) 533 1440 -y(*) 525 b(=) 47 b(0:) 143 b(successful) 45 b(exit) 533 -1648 y(*) 525 b(-50) 47 b(<=) g(INFO) g(<) g(0:) 533 -1752 y(*) 859 b(Then) 47 b(the) g(\(-INFO\)-th) e(argument) g(had) i -(an) g(illegal) f(value) 533 1959 y(*) 525 b(=) 47 b(-51:) g(Then) g -(the) g(input) f(data) h(was) f(not) h(the) g(same) g(on) g(all) g -(proces-) 390 2063 y(sors) g(in) g(MAPZ) 533 2271 y(*) 525 -b(0) 47 b(<) h(INFO) e(<=) i(MEIGVAL:) 533 2374 y(*) 859 -b(Then) 47 b(the) g(INFO-th) e(eigenvector) g(failed) h(to) h -(converge,) f(but) h(all) 533 2478 y(*) 859 b(lower) 46 -b(numbered) g(eigenvectors) e(did) j(converge.) 533 2686 -y(*) 525 b(N) 47 b(<) h(INFO:) 533 2790 y(*) 859 b(Then) 47 -b(the) g(residual,) 533 2893 y(*) 859 b(res) 47 b(==) g(\() h(max_i) e -(|T) h(z_i-lamba_i) e(z_i) i(|) g(/\() g(eps) g(|T|\)) g(\),) 533 -2997 y(*) 859 b(for) 47 b(the) g(tridiagonal) e(eigenproblem) f(was) j -(excessively) e(large.) 533 3101 y(*) 859 b(In) 47 b(particular,) e -(INFO) i(=) g(N) g(+) h(\(Integer\)) d(log10\() h(res) h(\)) 533 -3205 y(*/) p Fg 150 3440 a(4.4.7) 63 b(Residual) 41 b(and) g -(Orthogonalit) m(y) g(c) m(hec) m(ks) p Fs 275 3638 a(This) 35 -b(section) j(describ) s(es) d(routines) i(for) g(computing) f -(residuals) f(for) i(the) h(v) -5 b(arious) 36 b(eigenproblems,) 150 -3748 y(and) 31 b(for) g(testing) h(the) f(orthogonalit) m(y) h(of) g -(computed) f(eigen) m(v) m(ectors.) 46 b(The) 31 b(F) -8 -b(ortran) 32 b(77) g(calling) e(syn) m(tax) 150 3857 -y(is) c(giv) m(en) h(in) e(v) m(ery) i(little) f(detail.) 38 -b(Most) 28 b(of) f(the) g(detail) f(and) g(descriptions) f(of) i(the) g -(routines) e(are) j(included) 150 3967 y(with) h(the) i(C) f(calling) e -(syn) m(tax.) 275 4107 y(The) h(F) -8 b(ortran) 31 b(77) h(syn) m(tax) f -(is:) p Fk 629 4241 a(SUBROUTINE) 45 b(tresid\() g(n,) j(m,) f(d,) g -(e,) g(colZ,) g(mapZ,) f(eval,) g(iwork,) g(work,) h(res,) f(info\)) 629 -4345 y(Integer) 427 b(n,) 47 b(m,) h(mapZ\(*\),) d(iwork\(*\),) g(info) -629 4449 y(DoublePrecision) e(d\(*\),) k(e\(*\),) f(colZ\(*\),) g -(eval\(*\),) f(work\(*\),) h(res) 629 4583 y(SUBROUTINE) f(resid\() h -(n,) h(colA,) f(mapA,) h(m,) g(colZ,) f(mapZ,) h(eval,) f(iwork,) g -(work,) 1488 4687 y(res,) g(info\)) 629 4791 y(Integer) 427 -b(n,) 47 b(mapA\(*\),) f(m,) h(mapZ\(*\),) f(iwork\(*\),) f(info) 629 -4894 y(DoublePrecision) e(colA\(*\),) j(colZ\(*\),) f(eval\(*\),) h -(work\(*\),) f(res) 390 5102 y(C) 95 b(Note) 47 b(that) f(the) h(C) h -(routine) e(resid) g(has) h(one) g(more) f(argument,) g(ibuffptr,) f -(than) i(the) 390 5206 y(C) 95 b(Fortran) 46 b(77) h(call) g(syntax) f -(listed) g(here.) 629 5340 y(SUBROUTINE) f(residual\() g(n,) i(colA,) f -(mapA,) h(colB,) f(mapB,) h(m,) g(colZ,) f(mapZ,) g(eval,) p -90 rotate dyy eop -%%Page: 50 51 -50 50 bop Fs 150 -116 a(50) 3256 b(P) m(eIGS) p Fk 1631 -299 a(iwork,) 46 b(work,) g(res,) h(info\)) 629 403 y(Integer) 427 -b(n,) 47 b(mapA\(*\),) f(mapB\(*\),) g(m,) h(mapZ\(*\),) e(iwork\(*\),) -h(info) 629 506 y(DoublePrecision) d(colA\(*\),) j(colB\(*\),) f -(colZ\(*\),) h(eval\(*\),) f(work\(*\),) h(res) 390 714 -y(C) 95 b(Note) 47 b(that) f(the) h(C) h(routine) e(residual) f(has) i -(one) g(more) g(argument,) e(ibuffptr,) g(than) i(the) 390 -818 y(C) 95 b(Fortran) 46 b(77) h(call) g(syntax) f(listed) g(here.) 629 -945 y(SUBROUTINE) f(ortho\() h(n,) h(m,) g(colZ,) f(mapZ,) h(iwork,) f -(work,) g(ort,) h(info\)) 629 1049 y(Integer) e(n,) j(m,) f(mapZ\(*\),) -e(iwork\(*\),) h(info) 629 1153 y(DoublePrecision) d(colZ\(*\),) j -(work\(*\),) 93 b(ort) 390 1360 y(C) i(Note) 47 b(that) f(the) h(C) h -(routine) e(ortho) g(has) h(one) g(more) f(argument,) g(ibuffptr,) f -(than) i(the) 390 1464 y(C) 95 b(Fortran) 46 b(77) h(call) g(syntax) f -(listed) g(here.) 629 1592 y(SUBROUTINE) f(bortho\() g(n,) j(colB,) e -(mapB,) g(m,) i(colZ,) e(mapZ,) g(iwork,) g(work,) h(ort,) f(info\)) 629 -1695 y(Integer) 427 b(n,) 47 b(mapB\(*\),) f(m,) h(mapZ\(*\),) f -(iwork\(*\),) f(info) 629 1799 y(DoublePrecision) e(colB\(*\),) j -(colZ\(*\),) f(work\(*\),) 94 b(ort) 390 2007 y(C) h(Note) 47 -b(that) f(the) h(C) h(routine) e(bortho) g(has) h(one) g(more) f -(argument,) f(ibuffptr,) h(than) g(the) 390 2110 y(C) 95 -b(Fortran) 46 b(77) h(call) g(syntax) f(listed) g(here.) p -Fs 275 2244 a(The) 28 b(input) f(argumen) m(ts) j(for) e(the) i(ab) s -(o) m(v) m(e) g(routines) e(are) h(the) h(same) f(as) g(in) f(the) h(C) -g(co) s(des) g(listed) f(b) s(elo) m(w) 150 2353 y(except) h(that) f -(one) g(c) m(hanges) h(the) f(argumen) m(ts) g(of) g(t) m(yp) s(e) p -Fk 28 w(") p Fs(1-D) h(arra) m(y) g(of) f(p) s(oin) m(ters) e(to) j -(DoublePrecision) p Fk(") p Fs(,) 150 2463 y(i.e.,) k(ro) m(wQ,) f -(colW,) h(etc,) g(to) g(t) m(yp) s(e) p Fk 32 w(") p -Fs(1-D) g(arra) m(y) g(of) f(double) e(precision) h(n) m(um) m(b) s -(ers) p Fk(") p Fs 30 w(and) g(store) i(the) f(data) 150 -2572 y(in) 26 b(these) j(arra) m(ys) f(using) e(the) i(pac) m(k) m(ed) h -(storage) g(format) f(describ) s(ed) e(previously) -8 -b(.) 38 b(The) 27 b(C) h(co) s(de) g(describ) s(es) 150 -2682 y(arra) m(ys) j(of) f(length) g(n) g(with) f(indices) f(of) j(0) g -(to) g(n-1,) g(for) f(fortran) g(usage) h(the) f(indices) f(should) f -(b) s(e) i(1) h(to) g(n.) 275 2815 y(The) d(w) m(ork) h(arra) m(ys) h -(for) e(the) i(F) -8 b(ortran) 29 b(77) h(co) s(des) f(m) m(ust) g(b) s -(e) g(somewhat) g(larger) g(than) f(listed) g(b) s(elo) m(w) g(in) 150 -2925 y(the) i(C) f(calling) f(syn) m(tax.) 41 b(In) 29 -b(particular,) f(let) i(ME,) g(b) s(e) f(the) h(id) e(of) i(a) g(pro) s -(cessor,) f(and) g(let) h(n) m(v) m(ecsX) h(b) s(e) e(the) 150 -3034 y(n) m(um) m(b) s(er) c(of) h(en) m(tries) f(in) g(arra) m(y) h -(mapX) g(equal) f(to) i(ME,) f(where) g(X) g(=) f(Q,W,U,) i(or) f(F.) g -(Then,) h(on) e(pro) s(cessor) 150 3144 y(ME) 31 b(the) f(extra) h -(memory) f(requiremen) m(ts) g(for) g(the) h(F) -8 b(ortran) 31 -b(77) g(routines) e(are:) p Fq 199 3277 a(\000) p Fs -60 w(TRESID:) h(increase) g(size) g(of) h(w) m(ork) f(b) m(y) g(n) m(v) -m(ecsZ) p Fk(+) p Fs(1) p Fq 199 3411 a(\000) p Fs 60 -w(RESID:) g(increase) g(size) h(of) f(w) m(ork) h(b) m(y) f(n) m(v) m -(ecsA) p Fk(+) p Fs(3*n) m(v) m(ecsZ) p Fk(+) p Fs(4) p -Fq 199 3544 a(\000) p Fs 60 w(RESIDUAL:) g(increase) g(size) h(of) f(w) -m(ork) h(b) m(y) f(n) m(v) m(ecsA) p Fk(+) p Fs(n) m(v) m(ecsB) p -Fk(+) p Fs(4*n) m(v) m(ecsZ) p Fk(+) p Fs(6) p Fq 199 -3677 a(\000) p Fs 60 w(OR) -8 b(THO:) 30 b(increase) g(size) h(of) f(w) -m(ork) h(b) m(y) f(2*n) m(v) m(ecsZ) p Fk(+) p Fs(2) p -Fq 199 3810 a(\000) p Fs 60 w(BOR) -8 b(THO:) 31 b(increase) f(size) g -(of) g(w) m(ork) h(b) m(y) f(n) m(v) m(ecsB) p Fk(+) p -Fs(4*n) m(v) m(ecsZ) p Fk(+) p Fs(5) 275 3967 y(The) f(C) h(syn) m(tax) -h(is:) p Fk 390 4095 a(void) 47 b(tresid\() e(n,) j(m,) f(d,) g(e,) g -(colZ,) g(mapZ,) f(eval,) g(iwork,) g(work,) h(res,) f(info\)) 629 -4198 y(Integer) f(*n,) i(*m,) g(*mapZ,) f(*iwork,) g(*info;) 629 -4302 y(DoublePrecision) d(*d,) k(*e,) g(**colZ,) f(*eval,) g(*work,) g -(*res;) 390 4510 y(/*) 724 4614 y(this) h(subroutine) e(computes) g -(the) i(residual) 724 4821 y(res) g(=) g(max_\(i\)) f(|) i(T) f -(z_\(i\)) g(-) g(\\lambda_\(i\)) e(z_\(i\)) h(|/\() h(|) g(T) h(|) f(*) -h(ulp) f(\)) 724 5029 y(where) f(T) i(is) f(an) g(n-by-n) 94 -b(tridiagonal) 45 b(matrix,) 772 5132 y(\() i(\\lambda_\(i\)) e(,) i -(z_\(i\)) g(\)) g(is) g(a) h(standard) d(eigen-pair,) g(and) 724 -5236 y(ULP) i(=) g(\(machine) f(precision\)) f(*) i(\(machine) f -(base\)) p 90 rotate dyy eop -%%Page: 51 52 -51 51 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(51) p Fk 724 299 a(|T|) 47 b(is) g(the) g(1-norm) f -(of) h(T) 724 403 y(|T) g(z_\(i\)) g(....) f(|) i(is) f(the) g -(infinity-norm) 724 506 y(res) g(is) g(reasonable) e(if) i(it) h(is) f -(of) g(order) f(about) h(50) g(or) g(less.) 533 714 y(Arguments) 533 -818 y(---------) 533 922 y(In) g(the) g(following:) 629 -1129 y(INTEGER) 475 b(=) 47 b("pointer) f(to) h(Integer") 629 -1233 y(DOUBLE) f(PRECISION) f(=) i("pointer) f(to) h(DoublePrecision") -629 1440 y(me) 238 b(=) 47 b(this) g(processor's) e(id) i(\(=) g -(mxmynd_\(\)\)) 629 1544 y(nprocs) f(=) h(number) f(of) h(allocated) f -(processors) f(\() i(=) h(mxnprc_\(\)\)) 629 1648 y(nvecsZ) e(=) h -(number) f(of) h(entries) f(in) h(mapZ) g(equal) f(to) i(me) 1249 -1752 y(\(=) f(count_list\() e(me,) i(mapZ,) f(n) i(\)\)) 629 -1856 y(sDP) 190 b(=) 47 b(sizeof\() f(DoublePrecision) e(\)) 533 -2167 y(n.......) i(\(input\)) g(INTEGER) 963 2271 y(dimension) f(of) i -(the) g(matrix) f(T) 533 2478 y(m.......) g(\(input\)) g(INTEGER) 963 -2582 y(number) g(of) h(eigenvalues/eigenvectors) 533 -2790 y(d.......) f(\(input\)) g(DOUBLE) g(PRECISION) f(array,) h -(length) g(\(n\)) 963 2893 y(diagonal) f(of) i(T) 533 -3101 y(e.......) f(\(input\)) g(DOUBLE) g(PRECISION) f(array,) h -(length) g(\(n\)) 963 3205 y(e[0]) g(=) i(junk,) 963 -3308 y(e[1:n-1]) d(=) j(sub-diagonal) c(of) j(T) 1392 -3412 y(=) h(super-diagonal) c(of) j(T) 533 3620 y(colZ) g(...) g -(\(input\)) f(array) g(of) h(pointers) f(to) h(DoublePrecision,) 1345 -3724 y(length) f(\(nvecsZ\)) 963 3827 y(The) h(part) f(of) h(matrix) g -(Z) g(owned) f(by) i(this) e(processer,) f(stored) 963 -3931 y(in) i(packed) f(format,) g(i.e.,) g(colZ[i]) g(points) g(to) h -(the) g(start) 963 4035 y(of) g(the) g(i-th) f(column) h(of) g(matrix) f -(Z) h(owned) g(by) g(this) 963 4139 y(processor,) e(i) i(=) h(0) f(to) g -(nvecsZ-1.) 533 4346 y(mapZ) g(...) g(\(input\)) f(INTEGER) f(array,) h -(length) h(\(m\)) 963 4450 y(The) g(i-th) f(column) g(of) i(matrix) e -(Z) h(is) g(owned) g(by) g(processor) 963 4554 y(mapZ[i],) e(i) j(=) f -(0) h(to) f(m-1.) 533 4761 y(eval....) f(\(input\)) g(DOUBLE) g -(PRECISION) f(array,) h(length) g(\(m\)) 963 4865 y(the) h(eigenvalues) -533 5073 y(iwork...) f(\(workspace\)) e(INTEGER) i(array,) g -(length\(m\)) 533 5280 y(work....) g(\(workspace\)) e(DOUBLE) j -(PRECISION) e(array,) p 90 rotate dyy eop -%%Page: 52 53 -52 52 bop Fs 150 -116 a(52) 3256 b(P) m(eIGS) p Fk 1535 -299 a(length\() 46 b(mxlbuf_\(\)) g(/) h(sDP) g(+) g(1) h(\)) 533 -506 y(res.....) e(\(output\)) f(INTEGER) 963 610 y(the) i(residual) e -(described) g(above.) 533 818 y(info....) h(\(output\)) f(INTEGER) 963 -922 y(=) i(0,) g(not) g(currently) f(used) 390 1025 y(*/) 390 -1189 y(void) h(resid\() f(n,) h(colA,) f(mapA,) h(m,) g(colZ,) f(mapZ,) -h(eval,) f(ibuffptr,) f(iwork,) h(work,) 963 1293 y(res,) g(info\)) 629 -1396 y(Integer) f(*n,) i(*mapA,) f(*m,) h(*mapZ,) f(*iwork,) g(*info;) -629 1500 y(DoublePrecision) d(**colA,) j(**colZ,) g(*eval,) g -(**ibuffptr,) f(*work,) h(*res;) 390 1708 y(/*) 533 1812 -y(this) h(subroutine) e(computes) g(the) i(residual) 533 -2019 y(res) g(=) h(max_\(i\)) d(|) j(A) f(z_\(i\)) g(-) g -(\\lambda_\(i\)) e(z_\(i\)) h(|/\() h(|) h(A) f(|) g(*) h(ulp) f(\)) 533 -2227 y(where) 533 2330 y(A) h(is) f(an) g(n-by-n) f(symmetric) f -(matrix,) h(in) h(packed) f(storage) g(format,) 533 2434 -y(column) g(\(or) h(equivalently) e(row\)) h(distributed) 533 -2642 y(\(lambda_i,) f(z_i\)) i(is) g(a) g(standard) f(eigen-pair) f(of) -i(A) h(and) 533 2746 y(Z) g(is) f(an) g(n-by-m) f(matrix) g(of) h -(eigenvectors,) e(in) i(packed) f(storage) g(format,) 533 -2849 y(column) g(distributed) 533 3057 y(ULP) h(=) h(\(machine) d -(precision\)) g(*) j(\(machine) d(base\)) 533 3264 y(|A) i(z_\(i\)) g -(...) g(|) g(is) g(the) g(infinity-norm,) 533 3368 y(|A|) g(is) g(the) g -(1-norm) f(of) h(A,) 533 3472 y(res) g(is) g(reasonable) e(if) i(it) h -(is) f(of) g(order) f(about) h(50) g(or) g(less.) 533 -3680 y(Arguments) 533 3783 y(---------) 533 3887 y(In) g(the) g -(following:) 629 4095 y(INTEGER) 475 b(=) 47 b("pointer) f(to) h -(Integer") 629 4198 y(DOUBLE) f(PRECISION) f(=) i("pointer) f(to) h -(DoublePrecision") 629 4406 y(me) 238 b(=) 47 b(this) g(processor's) e -(id) i(\(=) g(mxmynd_\(\)\)) 629 4510 y(nprocs) f(=) h(number) f(of) h -(allocated) f(processors) f(\() i(=) h(mxnprc_\(\)\)) 629 -4614 y(nvecsA) e(=) h(number) f(of) h(entries) f(in) h(mapA) g(equal) f -(to) i(me) 1249 4717 y(\(=) f(count_list\() e(me,) i(mapA,) f(n) i -(\)\)) 629 4821 y(nvecsZ) e(=) h(number) f(of) h(entries) f(in) h(mapZ) -g(equal) f(to) i(me) 1249 4925 y(\(=) f(count_list\() e(me,) i(mapZ,) f -(m) i(\)\)) 629 5029 y(sDP) 190 b(=) 47 b(sizeof\() f(DoublePrecision) e -(\)) 533 5340 y(n.......) i(\(input\)) g(INTEGER) p 90 rotate -dyy eop -%%Page: 53 54 -53 53 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(53) p Fk 963 299 a(dimension) 45 -b(of) i(the) g(matrix) f(A) 533 506 y(colA) h(...) g(\(input\)) f -(array) g(of) h(pointers) f(to) h(DoublePrecision,) 1345 -610 y(length) f(\(nvecsA\)) 963 714 y(The) h(part) f(of) h(matrix) g(A) -g(owned) f(by) i(this) e(processer) f(stored) 963 818 -y(in) i(packed) f(format,) g(i.e.,) g(colA[i]) g(points) g(to) h(the) g -(diagonal) 963 922 y(element) f(of) h(the) g(i-th) f(column) g(\(or) h -(equivalently) e(row\)) h(of) i(A) 963 1025 y(owned) e(by) h(this) g -(processor,) e(i) i(=) h(0) f(to) g(nvecsA-1.) 533 1233 -y(mapA) g(...) g(\(input\)) f(INTEGER) f(array,) h(length) h(\(n\)) 963 -1337 y(The) g(i-th) f(column) g(\(or) h(equivalently) e(row\)) h(of) i -(A) f(is) 963 1440 y(owned) f(by) h(processor) f(mapA[i],) f(i) j(=) f -(0) g(to) h(n-1.) 533 1648 y(m.......) e(\(input\)) g(INTEGER) 963 -1752 y(number) g(of) h(columns) f(of) h(Z,) g(i.e.) g(#) g(of) g -(eigenvalues/eigenvectors) 533 1959 y(colZ) g(...) g(\(input\)) f -(array) g(of) h(pointers) f(to) h(DoublePrecision,) 1345 -2063 y(length) f(\(nvecsZ\)) 963 2167 y(The) h(part) f(of) h(matrix) g -(Z) g(owned) f(by) i(this) e(processer,) f(stored) 963 -2271 y(in) i(packed) f(format,) g(i.e.,) g(colZ[i]) g(points) g(to) h -(the) g(start) 963 2374 y(of) g(the) g(i-th) f(column) h(of) g(matrix) f -(Z) h(owned) g(by) g(this) 963 2478 y(processor,) e(i) i(=) h(0) f(to) g -(nvecsZ-1.) 533 2686 y(mapZ) g(...) g(\(input\)) f(INTEGER) f(array,) h -(length) h(\(m\)) 963 2790 y(The) g(i-th) f(column) g(of) i(matrix) e -(Z) h(is) g(owned) g(by) g(processor) 963 2893 y(mapZ[i],) e(i) j(=) f -(0) h(to) f(m-1.) 533 3101 y(eval....) f(\(input\)) g(DOUBLE) g -(PRECISION) f(array,) h(length) g(\(m\)) 963 3205 y(the) h(eigenvalues) -533 3412 y(ibuffptr) f(\(workspace\)) e(array) j(of) g(pointers) f(to) h -(DoublePrecision,) 1535 3516 y(length) g(\(2) g(*) g(nvecsZ) f(+) i -(1\)) 533 3724 y(iwork...) e(\(workspace\)) e(INTEGER) i(array,) 1535 -3827 y(length\() g(m) i(+) f(maximum\() f(nprocs,) g(n+nvecsA,) f -(i_mxm88) h(\)\)) 1535 3931 y(where) h(i_mxm88) f(=) h -(2*\(n+m\)+nvecsA+nvecsZ) 533 4139 y(work....) f(\(workspace\)) e -(DOUBLE) j(PRECISION) e(array,) 1535 4242 y(length\() h(nvecsZ) g(*) i -(n) f(+) h(maximum\() d(d_mxm88,) 2729 4346 y(n) i(+) h(1) f(+) g -(mxlbuf_\(\)) f(/) h(sDP) g(+) h(1) f(\)) 1535 4450 y(where) g(d_mxm88) -f(=) h(maximum) f(\() h(\(nvecsZ+1\)*n,) 2776 4554 y(mxlbuf_\(\)/sDP) e -(+) i(1) g(\)) 533 4761 y(res.....) f(\(output\)) f(DOUBLE) h -(PRECISION) 963 4865 y(the) h(residual) e(described) g(above.) 533 -5073 y(info....) h(\(output\)) f(INTEGER) 963 5176 y(=) i(0,) g(not) g -(currently) f(used) p 90 rotate dyy eop -%%Page: 54 55 -54 54 bop Fs 150 -116 a(54) 3256 b(P) m(eIGS) p Fk 438 -299 a(*/) 390 462 y(void) 47 b(residual\() e(n,) i(colA,) f(mapA,) h -(colB,) f(mapB,) h(m,) g(colZ,) f(mapZ,) g(eval,) 1154 -566 y(ibuffptr,) f(iwork,) h(work,) g(res,) h(info\)) 629 -670 y(Integer) e(*n,) i(*mapA,) f(*mapB,) h(*m,) f(*mapZ,) h(*iwork,) e -(*info;) 629 774 y(DoublePrecision) e(**colA,) j(**colB,) g(**colZ,) g -(*eval,) g(**ibuffptr,) f(*work,) h(*res;) 390 981 y(/*) 533 -1189 y(This) h(subroutine) e(computes) g(the) i(residual) 533 -1396 y(res) g(=) h(max_\(i\)) d(|) j(A) f(z_\(i\)) g(-) g -(\\lambda_\(i\)) e(B) i(z_\(i\)) g(|/\() g(|) g(A) g(|) h(*) f(ulp) g -(\)) 533 1604 y(where) 533 1812 y(A) h(is) f(an) g(n-by-n) f(symmetric) -f(matrix,) h(in) h(packed) f(storage) g(format,) 533 -1915 y(column) g(\(or) h(equivalently) e(row\)) h(distributed) 533 -2123 y(B) i(is) f(an) g(n-by-n) f(symmetric) f(matrix,) h(in) h(packed) -f(storage) g(format,) 533 2227 y(column) g(\(or) h(equivalently) e -(row\)) h(distributed) 533 2434 y(\(lambda_i,) f(z_i\)) i(is) g(a) g -(generalized) e(eigen-pair) g(and) 533 2538 y(Z) j(is) f(an) g(n-by-m) f -(matrix) g(of) h(eigenvectors,) e(in) i(packed) f(storage) g(format,) -533 2642 y(column) g(distributed) 533 2849 y(ULP) h(=) h(\(machine) d -(precision\)) g(*) j(\(machine) d(base\)) 533 3057 y(|A) i(z_\(i\)) g -(...) g(|) g(is) g(the) g(infinity-norm,) 533 3161 y(|A|) g(is) g(the) g -(1-norm) f(of) h(A,) 533 3368 y(res) g(is) g(reasonable) e(if) i(it) h -(is) f(of) g(order) f(about) h(50) g(or) g(less.) 533 -3576 y(Arguments) 533 3680 y(---------) 533 3783 y(In) g(the) g -(following:) 629 3991 y(INTEGER) 475 b(=) 47 b("pointer) f(to) h -(Integer") 629 4095 y(DOUBLE) f(PRECISION) f(=) i("pointer) f(to) h -(DoublePrecision") 629 4302 y(me) 238 b(=) 47 b(this) g(processor's) e -(id) i(\(=) g(mxmynd_\(\)\)) 629 4406 y(nprocs) f(=) h(number) f(of) h -(allocated) f(processors) f(\() i(=) h(mxnprc_\(\)\)) 629 -4510 y(nvecsA) e(=) h(number) f(of) h(entries) f(in) h(mapA) g(equal) f -(to) i(me) 1058 4614 y(\(=) f(count_list\() e(me,) i(mapA,) f(n) i -(\)\)) 629 4717 y(nvecsB) e(=) h(number) f(of) h(entries) f(in) h(mapB) -g(equal) f(to) i(me) 1058 4821 y(\(=) f(count_list\() e(me,) i(mapB,) f -(n) i(\)\)) 629 4925 y(nvecsZ) e(=) h(number) f(of) h(entries) f(in) h -(mapZ) g(equal) f(to) i(me) 1058 5029 y(\(=) f(count_list\() e(me,) i -(mapZ,) f(m) i(\)\)) 629 5132 y(sDP) 190 b(=) 47 b(sizeof\() f -(DoublePrecision) e(\)) p 90 rotate dyy eop -%%Page: 55 56 -55 55 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(55) p Fk 533 299 a(n.......) 46 -b(\(input\)) g(INTEGER) 963 403 y(size) g(of) i(the) e(symmetric) g -(matrices) f(A) j(and) f(B,) 963 506 y(and) g(the) g(number) f(of) h -(rows) f(in) i(Z.) 533 714 y(colA) f(...) g(\(input\)) f(array) g(of) h -(pointers) f(to) h(DoublePrecision,) 1345 818 y(length) f(\(nvecsA\)) -963 922 y(The) h(part) f(of) h(matrix) g(A) g(owned) f(by) i(this) e -(processer) f(stored) 963 1025 y(in) i(packed) f(format,) g(i.e.,) g -(colA[i]) g(points) g(to) h(the) g(diagonal) 963 1129 -y(element) f(of) h(the) g(i-th) f(column) g(\(or) h(equivalently) e -(row\)) h(of) i(A) 963 1233 y(owned) e(by) h(this) g(processor,) e(i) i -(=) h(0) f(to) g(nvecsA-1.) 533 1440 y(mapA) g(...) g(\(input\)) f -(INTEGER) f(array,) h(length) h(\(n\)) 963 1544 y(The) g(i-th) f -(column) g(\(or) h(equivalently) e(row\)) h(of) i(A) f(is) 963 -1648 y(owned) f(by) h(processor) f(mapA[i],) f(i) j(=) f(0) g(to) h -(n-1.) 533 1856 y(colB) f(...) g(\(input\)) f(array) g(of) h(pointers) f -(to) h(DoublePrecision,) 1345 1959 y(length) f(\(nvecsB\)) 963 -2063 y(The) h(part) f(of) h(matrix) g(B) g(owned) f(by) i(this) e -(processer) f(stored) 963 2167 y(in) i(packed) f(format,) g(i.e.,) g -(colB[i]) g(points) g(to) h(the) g(diagonal) 963 2271 -y(element) f(of) h(the) g(i-th) f(column) g(\(or) h(equivalently) e -(row\)) h(of) i(B) 963 2374 y(owned) e(by) h(this) g(processor,) e(i) i -(=) h(0) f(to) g(nvecsB-1.) 533 2582 y(mapB) g(...) g(\(input\)) f -(INTEGER) f(array,) h(length) h(\(n\)) 963 2686 y(The) g(i-th) f -(column) g(\(or) h(equivalently) e(row\)) h(of) i(B) f(is) 963 -2790 y(owned) f(by) h(processor) f(mapB[i],) f(i) j(=) f(0) g(to) h -(n-1.) 533 2997 y(m.......) e(\(input\)) g(INTEGER) 963 -3101 y(number) g(of) h(columns) f(of) h(Z,) g(i.e.,) g(#) g(of) g -(eigenvalues/eigenvectors) 533 3308 y(colZ) g(...) g(\(input\)) f -(array) g(of) h(pointers) f(to) h(DoublePrecision,) 1345 -3412 y(length) f(\(nvecsZ\)) 963 3516 y(The) h(part) f(of) h(matrix) g -(Z) g(owned) f(by) i(this) e(processer,) f(stored) 963 -3620 y(in) i(packed) f(format,) g(i.e.,) g(colZ[i]) g(points) g(to) h -(the) g(start) 963 3724 y(of) g(the) g(i-th) f(column) h(of) g(matrix) f -(Z) h(owned) g(by) g(this) 963 3827 y(processor,) e(i) i(=) h(0) f(to) g -(nvecsZ-1.) 533 4035 y(mapZ) g(...) g(\(input\)) f(INTEGER) f(array,) h -(length) h(\(m\)) 963 4139 y(The) g(i-th) f(column) g(of) i(matrix) e -(Z) h(is) g(owned) g(by) g(processor) 963 4242 y(mapZ[i],) e(i) j(=) f -(0) h(to) f(m-1.) 533 4450 y(eval....) f(\(input\)) g(DOUBLE) g -(PRECISION) f(array,) h(length) g(\(m\)) 963 4554 y(the) h(eigenvalues) -533 4761 y(ibuffptr) f(\(workspace\)) e(array) j(of) g(pointers) f(to) h -(DoublePrecision,) 1535 4865 y(length) g(\(3) g(*) g(nvecsZ) f(+) i -(3\)) 533 5073 y(iwork...) e(\(workspace\)) e(INTEGER) i(array,) 1535 -5176 y(length\() g(m) i(+) f(nvecsA+nvecsB+nvecsZ+) 1917 -5280 y(MAX\() g(i_mxm88,) e(nprocs,) h(nvecsA) g(+) i(n) f(\)) p -90 rotate dyy eop -%%Page: 56 57 -56 56 bop Fs 150 -116 a(56) 3256 b(P) m(eIGS) p Fk 1535 -299 a(where) 47 b(i_mxm88) f(=) h(2*\(n+m\)+nvecsA+nvecsZ+nve) o(csB) -533 506 y(work....) f(\(workspace\)) e(DOUBLE) j(PRECISION) e(array,) -1535 610 y(length\() h(2*nvecsZ) g(*) h(n) h(+) f(maximum\() f -(d_mxm88,) 2681 714 y(n) h(+) h(1) f(+) h(mxlbuf_\(\)) d(/) i(sDP) g(+) -h(1) f(\)) 1535 818 y(where) g(d_mxm88) f(=) h(maximum) f(\() h -(\(nvecsZ+1\)*n,) 2776 922 y(mxlbuf_\(\)/sDP) e(+) i(1) g(\)) 533 -1129 y(res.....) f(\(output\)) f(INTEGER) 963 1233 y(the) i(residual) e -(described) g(above.) 533 1440 y(info....) h(\(output\)) f(INTEGER) 963 -1544 y(=) i(0,) g(not) g(currently) f(used) 438 1752 -y(*/) 390 1915 y(void) h(ortho\() f(n,) h(m,) g(colZ,) f(mapZ,) h -(ibuffptr,) e(iwork,) h(work,) h(ort,) f(info\)) 629 -2019 y(Integer) f(*n,) i(*m,) g(*mapZ,) f(*iwork,) g(*info;) 629 -2123 y(DoublePrecision) d(**colZ,) j(**ibuffptr,) f(*work,) 94 -b(*ort;) 390 2330 y(/*) 533 2538 y(This) 47 b(subroutine) e(computes) g -(the) i(infinity-norm) d(measure:) 533 2746 y(ort) j(=) h(max_i) e(|) h -(\(Z^t.Z\)_i) f(-) h(I_i) g(|) g(/) h(ULP,) 533 2953 -y(for) f(the) g(standard) f(symmetric) f(eigensystem) g(problem) g -(where) 629 3161 y(Z) i(is) g(N-by-M) 629 3264 y(I) g(is) g(M-by-M.) 629 -3368 y(Z_i) g(is) g(an) g(eigenvector,) 629 3472 y(\(Z^t.Z\)_i) e(is) i -(the) g(i-th) g(column) f(of) h(Z^t.Z) 629 3576 y(I_i) g(is) g(the) g -(i-th) f(column) g(of) i(the) e(m-by-m) h(identity) e(matrix) 629 -3680 y(ULP) i(=) g(\(machine) f(precision\)) f(*) i(\(machine) f -(base\)) 629 3783 y(|.|) h(is) g(the) g(infinity-norm.) 533 -3991 y(res) g(is) g(reasonable) e(if) i(it) h(is) f(of) g(order) f -(about) h(50) g(or) g(less.) 533 4302 y(MUST) g(have) f(M) i(<=) f(N.) -95 b(If) 47 b(M) h(>) f(N) h(then) e(program) g(exits.) 533 -4406 y(This) h(is) g(not) g(a) g(limitation) e(of) j(this) e -(subroutine) f(as) i(M) h(>) f(N) 533 4510 y(implies) f(the) h(columns) -f(of) h(Z) g(are) g(linearly) f(dependent,) f(which) 533 -4614 y(implies) h("ort") g(will) h(always) f(be) h(large) g(in) g(this) -f(case.) 533 4821 y(Arguments) 533 4925 y(---------) 533 -5029 y(In) h(the) g(following:) 629 5236 y(INTEGER) 475 -b(=) 47 b("pointer) f(to) h(Integer") 629 5340 y(DOUBLE) f(PRECISION) f -(=) i("pointer) f(to) h(DoublePrecision") p 90 rotate -dyy eop -%%Page: 57 58 -57 57 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(57) p Fk 629 403 a(me) 238 b(=) 47 -b(this) g(processor's) e(id) i(\(=) g(mxmynd_\(\)\)) 629 -506 y(nprocs) f(=) h(number) f(of) h(allocated) f(processors) f(\() i -(=) h(mxnprc_\(\)\)) 629 610 y(nvecsZ) e(=) h(number) f(of) h(entries) f -(in) h(mapZ) g(equal) f(to) i(me) 1249 714 y(\(=) f(count_list\() e -(me,) i(mapZ,) f(m) i(\)\)) 629 818 y(nvecsZ_max) d(=) i(maximum) f -(number) g(of) h(entries) f(in) h(mapZ) g(equal) f(to) h(i,) 1249 -922 y(i) h(=) f(0) g(to) h(nprocs-1) 1249 1025 y(\(=) f(max) g(over) g -(i) g(of) g(count_list\() e(i,) i(mapZ,) g(m) g(\)\)) 629 -1129 y(sDP) 190 b(=) 47 b(sizeof\() f(DoublePrecision) e(\)) 533 -1440 y(n.......) i(\(input\)) g(INTEGER) 963 1544 y(Number) g(of) h -(rows) g(in) g(Z) 533 1752 y(m.......) f(\(input\)) g(INTEGER) 963 -1856 y(number) g(of) h(columns) f(in) h(Z) g(\(i.e.,) g(#) g(of) 963 -1959 y(eigenvalues/eigenvector) o(s\).) 963 2063 y(Must) f(have) h(m) g -(<=) h(n.) 533 2271 y(colZ) f(...) g(\(input\)) f(array) g(of) h -(pointers) f(to) h(DoublePrecision,) 1345 2374 y(length) f(\(nvecsZ\)) -963 2478 y(The) h(part) f(of) h(matrix) g(Z) g(owned) f(by) i(this) e -(processer,) f(stored) 963 2582 y(in) i(packed) f(format,) g(i.e.,) g -(colZ[i]) g(points) g(to) h(the) g(start) 963 2686 y(of) g(the) g(i-th) -f(column) h(of) g(matrix) f(Z) h(owned) g(by) g(this) 963 -2790 y(processor,) e(i) i(=) h(0) f(to) g(nvecsZ-1.) 533 -2997 y(mapZ) g(...) g(\(input\)) f(INTEGER) f(array,) h(length) h -(\(m\)) 963 3101 y(The) g(i-th) f(column) g(of) i(matrix) e(Z) h(is) g -(owned) g(by) g(processor) 963 3205 y(mapZ[i],) e(i) j(=) f(0) h(to) f -(m-1.) 533 3412 y(ibuffptr) f(\(workspace\)) e(array) j(of) g(pointers) -f(to) h(DoublePrecision,) 1535 3516 y(length\(nvecsZ\)) 533 -3724 y(iwork...) f(\(workspace\)) e(INTEGER) i(array,) g(length\() g(7) -i(*) f(m) h(\)) 533 3931 y(work....) e(\(workspace\)) e(DOUBLE) j -(PRECISION) e(array,) 1535 4035 y(length\() h(nvecsZ) g(*) i(n) f(+) h -(maximum\() d(d_mxm25,) 2872 4139 y(mxlbuf_\(\)) g(/) j(sDP) e(+) i(1) f -(\)) 1535 4242 y(where) g(d_mxm25) f(=) h(maximum) f(\() h(2*m,) 2776 -4346 y(\(nvecsZ) f(+) i(2*nvecsZ_max\)*n) 43 b(\)) 533 -4554 y(ort.....) j(\(output\)) f(INTEGER) 963 4658 y(the) i(residual) e -(described) g(above.) 533 4865 y(info....) h(\(output\)) f(INTEGER) 963 -4969 y(=) i(0,) g(not) g(currently) f(used) 438 5176 -y(*/) 390 5340 y(void) h(b_ortho) e(\() j(n,) f(colB,) f(mapB,) h(m,) g -(colZ,) f(mapZ,) h(ibuffptr,) e(iwork,) h(work,) g(ort,) h(info\)) p -90 rotate dyy eop -%%Page: 58 59 -58 58 bop Fs 150 -116 a(58) 3256 b(P) m(eIGS) p Fk 629 -299 a(Integer) 45 b(*n,) i(*mapB,) f(*m,) h(*mapZ,) f(*iwork,) g -(*info;) 629 403 y(DoublePrecision) d(**colB,) j(**colZ,) g -(**ibuffptr,) f(*work,) 93 b(*ort;) 390 610 y(/*) 533 -714 y(This) 47 b(subroutine) e(computes) g(the) 95 b(infinity-norm) 44 -b(measure:) 533 922 y(ort) j(=) h(max_i) e(|) h(\(Z^t.B.Z\)_i) e(-) j -(I_i) e(|) i(/) f(ULP,) 533 1129 y(for) g(the) g(generalized) e -(symmetric) g(eigensystem) g(problem) h(where) 629 1337 -y(Z) h(is) g(N-by-M) f(and) h(distributed) e(by) i(columns) 629 -1440 y(B) g(is) g(N-by-N) f(symmetric) g(and) h(in) g(packed) f -(storage) 629 1544 y(I) h(is) g(M-by-M.) 629 1648 y(Z_i) g(is) g(an) g -(eigenvector,) 629 1752 y(\(Z^t.B.Z\)_i) d(is) k(the) e(i-th) h(column) -f(of) h(Z^t.B.Z) 629 1856 y(I_i) g(is) g(the) g(i-th) f(column) g(of) i -(the) e(m-by-m) h(identity) e(matrix) 629 1959 y(ULP) i(=) g(\(machine) -f(precision\)) f(*) i(\(machine) f(base\)) 629 2063 y(|.|) h(is) g(the) -g(infinity-norm.) 533 2271 y(res) g(is) g(reasonable) e(if) i(it) h(is) -f(of) g(order) f(about) h(50) g(or) g(less.) 533 2478 -y(MUST) g(have) f(M) i(<=) f(N.) 95 b(If) 47 b(M) h(>) f(N) h(then) e -(program) g(exits.) 533 2582 y(This) h(is) g(not) g(a) g(limitation) e -(of) j(this) e(subroutine) f(as) i(M) h(>) f(N) 533 2686 -y(implies) f(the) h(columns) f(of) h(Z) g(are) g(linearly) f -(dependent,) f(which) 533 2790 y(implies) h("ort") g(will) h(always) f -(be) h(large) g(in) g(this) f(case.) 533 2997 y(Arguments) 533 -3101 y(---------) 533 3205 y(In) h(the) g(following:) 629 -3412 y(INTEGER) 475 b(=) 47 b("pointer) f(to) h(Integer") 629 -3516 y(DOUBLE) f(PRECISION) f(=) i("pointer) f(to) h(DoublePrecision") -629 3724 y(me) 238 b(=) 47 b(this) g(processor's) e(id) i(\(=) g -(mxmynd_\(\)\)) 629 3827 y(nprocs) f(=) h(number) f(of) h(allocated) f -(processors) f(\() i(=) h(mxnprc_\(\)\)) 629 3931 y(nvecsZ) e(=) h -(number) f(of) h(entries) f(in) h(mapZ) g(equal) f(to) i(me) 1249 -4035 y(\(=) f(count_list\() e(me,) i(mapZ,) f(n) i(\)\)) 629 -4139 y(nvecsZ_max) d(=) i(maximum) f(number) g(of) h(entries) f(in) h -(mapZ) g(equal) f(to) h(i,) 1249 4242 y(i) h(=) f(0) g(to) h(nprocs-1) -1249 4346 y(\(=) f(max) g(over) g(i) g(of) g(count_list\() e(i,) i -(mapZ,) g(n) g(\)\)) 629 4450 y(sDP) 190 b(=) 47 b(sizeof\() f -(DoublePrecision) e(\)) 533 4761 y(n.......) i(\(input\)) g(INTEGER) 963 -4865 y(Number) g(of) h(rows) g(and) g(columns) e(in) j(B,) f(and) 963 -4969 y(the) g(number) f(of) h(rows) g(in) g(Z) 533 5176 -y(colB) g(...) g(\(input\)) f(array) g(of) h(pointers) f(to) h -(DoublePrecision,) 1345 5280 y(length) f(\(nvecsB\)) p -90 rotate dyy eop -%%Page: 59 60 -59 59 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28 -b(Syn) m(tax) 2456 b(59) p Fk 963 299 a(The) 47 b(part) f(of) h(matrix) -g(B) g(owned) f(by) i(this) e(processer) f(stored) 963 -403 y(in) i(packed) f(format,) g(i.e.,) g(colB[i]) g(points) g(to) h -(the) g(diagonal) 963 506 y(element) f(of) h(the) g(i-th) f(column) g -(\(or) h(equivalently) e(row\)) h(of) i(B) 963 610 y(owned) e(by) h -(this) g(processor,) e(i) i(=) h(0) f(to) g(nvecsB-1.) 533 -818 y(mapB) g(...) g(\(input\)) f(INTEGER) f(array,) h(length) h(\(n\)) -963 922 y(The) g(i-th) f(column) g(\(or) h(equivalently) e(row\)) h(of) -i(B) f(is) 963 1025 y(owned) f(by) h(processor) f(mapB[i],) f(i) j(=) f -(0) g(to) h(n-1.) 533 1233 y(m.......) e(\(input\)) g(INTEGER) 963 -1337 y(number) g(of) h(columns) f(in) h(Z) g(\(i.e.,) g(#) g(of) 963 -1440 y(eigenvalues/eigenvector) o(s\).) 963 1544 y(Must) f(have) h(m) g -(<=) h(n.) 533 1752 y(colZ) f(...) g(\(input\)) f(array) g(of) h -(pointers) f(to) h(DoublePrecision,) 1345 1856 y(length) f(\(nvecsZ\)) -963 1959 y(The) h(part) f(of) h(matrix) g(Z) g(owned) f(by) i(this) e -(processer,) f(stored) 963 2063 y(in) i(packed) f(format,) g(i.e.,) g -(colZ[i]) g(points) g(to) h(the) g(start) 963 2167 y(of) g(the) g(i-th) -f(column) h(of) g(matrix) f(Z) h(owned) g(by) g(this) 963 -2271 y(processor,) e(i) i(=) h(0) f(to) g(nvecsZ-1.) 533 -2478 y(mapZ) g(...) g(\(input\)) f(INTEGER) f(array,) h(length) h -(\(m\)) 963 2582 y(The) g(i-th) f(column) g(of) i(matrix) e(Z) h(is) g -(owned) g(by) g(processor) 963 2686 y(mapZ[i],) e(i) j(=) f(0) h(to) f -(m-1.) 533 2893 y(ibuffptr) f(\(workspace\)) e(array) j(of) g(pointers) -f(to) h(DoublePrecision,) 1535 2997 y(length\() f(3*nvecsZ) g(+) h(1\)) -533 3205 y(iwork...) f(\(workspace\)) e(INTEGER) i(array,) 1535 -3308 y(length\() g(n+m) h(+) h(MAX\(nprocs,) c(3*n+2*m+nvecsB+nvecsZ) e -(\)) 533 3516 y(work....) k(\(workspace\)) e(DOUBLE) j(PRECISION) e -(array,) 1535 3620 y(length\() h(nvecsZ) g(*) i(\(n+m\)) e(+) i -(maximum\() d(d_mxm25,) h(d_mxm88,) 3158 3724 y(mxlbuf_\(\)) f(/) j -(sDP) f(+) g(1) h(\)) 1535 3827 y(where) f(d_mxm25) f(=) h(maximum\() f -(n+m,) 2729 3931 y(\(nvecsZ) f(+) j(2*nvecsZ_max\)*n) c(\)) 1822 -4035 y(d_mxm88) i(=) h(maximum) f(\() h(\(nvecsZ+1\)*n,) 2776 -4139 y(mxlbuf_\(\)/sDP) e(+) i(1) g(\)) 533 4346 y(ort.....) f -(\(output\)) f(INTEGER) 963 4450 y(the) i(residual) e(described) g -(above.) 533 4658 y(info....) h(\(output\)) f(INTEGER) 963 -4761 y(=) i(0,) g(not) g(currently) f(used) 438 4865 -y(*/) p 90 rotate dyy eop -%%Page: 60 61 -60 60 bop Fs 150 -116 a(60) 3256 b(P) m(eIGS) p 90 rotate -dyy eop -%%Page: 61 62 -61 61 bop Fs 150 -116 a(Chapter) 30 b(5:) 41 b(Utilites) 2752 -b(61) p Fp 150 299 a(5) 80 b(Utilites) p Fs 275 527 a(P) m(eIGS) 26 -b(has) g(a) h(few) f(utilites) e(that) j(ma) m(y) g(assist) f(y) m(ou) g -(in) f(allo) s(cating) h(scratc) m(h) h(space,) h(\014nd) d(arra) m(y) h -(index) 150 637 y(of) 31 b(matrix) e(elemen) m(ts) i(stored) f(in) g -(1-D) h(arra) m(ys.) p Fr 150 891 a(5.1) 68 b(FMEMREQ) 45 -b(and) f(memreq) p 1891 891 41 6 v 49 w(:) 68 b(Scratc) l(h) 45 -b(Memory) g(Size) p Fs 275 1083 a(Since) 38 b(scratc) m(h) j(space) f -(ma) m(y) h(v) -5 b(ary) 39 b(dep) s(ending) e(on) j(data) g -(distribution) c(of) k(the) g(matrices,) j(P) m(eIGS) 150 -1192 y(pro) m(vides) f(a) h(subroutine) p Fo 40 w(FMEMREQ) p -Fs 43 w(and) p Fo 42 w(memreq) p 2118 1192 28 5 v Fs -76 w(for) f(determining) f(on) i(eac) m(h) g(pro) s(cessor) g(the) 150 -1302 y(amoun) m(t) 31 b(of) f(scratc) m(h) i(storage) g(space) f(that) f -(is) g(required) e(to) k(complete) e(the) h(computation) 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b(\(output/integer) c(array\)) i(length) g -(n) 390 2893 y(c) 390 3057 y(int) h(fil_mapvec_) e(\() i(me,) g(n,) g -(map,) g(mapvec\)) 629 3161 y(int) g(*me,) f(*n,) h(*map,) f(*mapvec;) -485 3264 y(/*) 581 3368 y(from) h(the) f(map) h(array) g(construct) e -(a) i(shorter) 581 3472 y(array) f(with) h(information) e(about) h(the) -h(vectors) f(stored) g(on) h(this) g(processor) 581 3680 -y(mapvec[i]) e(=) j(j) 581 3783 y(i) f(=) h(the) f(i-th) f(vector) g -(stored) h(on) g(this) f(processor) 581 3887 y(j) h(=) h(the) f(real) f -(column/row) f(indx) i(of) g(the) g(i-th) g(vector) 581 -4095 y(returns) f(the) h(number) f(of) h(vectors) f(on) h(this) g -(processor) e(given) 581 4198 y(by) i(map) g(and) g(also) g(the) f -(mapvec) h(list) 581 4406 y(argument:) 581 4614 y(me) 429 -b(=) 47 b(\(input/integer\)) d(node) j(id) 581 4821 y(n) 525 -b(=) 47 b(\(input/integer\)) d(dimension) h(of) i(the) g(matrix) 581 -5029 y(map) 333 b(=) 48 b(\(input/integer) c(array\)) i(distribution) e -(of) j(the) g(columns) f(of) h(the) g(matrix) 1917 5132 -y(length) f(n) 581 5340 y(mapvec) 94 b(=) 47 b(\(output/integer) d -(array\)) i(length) g(n) p 90 rotate dyy eop -%%Page: 66 67 -66 66 bop Fs 150 -116 a(66) 3256 b(P) m(eIGS) p Fk 581 -403 a(*/) 390 635 y(void) 47 b(sfnorm\() e(n,) j(colA,) e(mapA,) g -(norm,) h(iwork,) f(work,) g(info\)) 629 739 y(Integer) f(*n,) i -(*mapA,) f(*iwork,) g(*info;) 629 843 y(DoublePrecision) d(**colA,) j -(*work,) g(*norm;) 485 1050 y(/*) 581 1154 y(computes) f(the) i(F-norm) -f(of) i(a) f(symmetric) e(n-by-n) h(matrix) h(A,) g(where) 581 -1362 y(F-norm\(A\)) e(=) j(sqrt\() e(sum_i,j) g(a_i,j^2) g(\)) 581 -1569 y(n) 334 b(=) 47 b(size) g(of) g(the) g(matrix) 581 -1673 y(colA) 190 b(=) 47 b(DoublePrecision) d(pointer) i(to) h(the) g -(columns) 581 1777 y(mapA) 190 b(=) 47 b(distribution) e(of) i(the) g -(columns) 581 1880 y(iwork) 142 b(=) 47 b(integer) f(scratch) g(space) -581 1984 y(work) 190 b(=) 47 b(DoublePrecision) d(precision) h(scratch) -h(space) 581 2192 y(*/) p 90 rotate dyy eop -%%Page: 67 68 -67 67 bop Fs 150 -116 a(Chapter) 30 b(6:) 41 b(Error) 29 -b(Handling) 2437 b(67) p Fp 150 299 a(6) 80 b(Error) 54 -b(Handling) p Fs 275 533 a(Since) 40 b(the) i(P) m(eIGS) g(routines) e -(are) i(designed) f(to) h(w) m(ork) g(with) e(lists) g(of) i(pro) s -(cessors,) i(and) d(this) f(list) 150 643 y(of) 45 b(pro) s(cessors) e -(ma) m(y) i(not) g(b) s(e) f(all) f(the) i(pro) s(cessors) f(allo) s -(cated) g({) h(there) g(ma) m(y) g(t) m(w) m(o) g(P) m(eIGS) g -(routines) 150 752 y(running) 34 b(on) i(t) m(w) m(o) h(di\013eren) m -(t) f(sets) h(of) f(pro) s(cessors) g(sim) m(ultaneously) e({) j -(global) f(c) m(hec) m(king) h(of) f(data) h(do) s(es) 150 -862 y(not) f(w) m(ork.) 59 b(Instead,) 38 b(the) e(set) h(of) f(pro) s -(cessor) g(ids) f(app) s(earing) f(in) h(mapA,) i(mapB,) f(and/or) g -(mapZ) g(are) 150 971 y(used) 28 b(to) h(determine) f(a) p -Fk 28 w(") p Fs(master) p Fk(") p Fs 29 w(pro) s(cessor) g(list.) 39 -b(P) m(eIGS) 28 b(then) h(tries) f(to) h(ha) m(v) m(e) g(all) f(pro) s -(cessors) g(in) f(this) p Fk 150 1081 a(") p Fs(master) p -Fk(") p Fs 30 w(list) i(return) g(the) i(same) g(INF) m(O) g(whenev) m -(er) f(p) s(ossible.) 275 1215 y(All) 22 b(of) i(the) g(lev) m(el) g(1) -g(and) p Fo 24 w(some) g(of) g(the) g(lev) m(el) i(2) e(routines) p -Fs 25 w(do) g(extensiv) m(e) g(c) m(hec) m(king) h(of) f(the) g(input) e -(data.) 150 1325 y(In) 34 b(particular,) h(they) h(mak) m(e) g(sure) e -(that) i(the) f(input) f(data) h(on) g(a) h(pro) s(cessor) f(is) p -Fk 34 w(") p Fs(v) -5 b(aild) p Fk(") p Fs(.) 53 b(If) 34 -b(an) m(y) i(input) 150 1435 y(data) e(is) f(in) m(v) -5 -b(alid) 31 b(on) i(a) h(pro) s(cessor,) g(then) g(that) g(pro) s -(cessor) f(prin) m(ts) f(a) i(negativ) m(e) h(v) -5 b(alue) 33 -b(of) g(INF) m(O) h(to) h(the) 150 1544 y(standard) 25 -b(error) h(output) f(unit) g(and) g(terminates) h(program) g -(execution.) 39 b(In) 25 b(this) g(case) i(other) f(pro) s(cessors) 150 -1654 y(are) h(not) f(informed) f(of) h(the) h(error) f(and) g(ma) m(y) h -(con) m(tin) m(ue) f(program) h(execution.) 39 b(If) 26 -b(some) h(pro) s(cessors) f(ha) m(v) m(e) 150 1763 y(in) m(v) -5 -b(alid) 32 b(data) k(and) e(some) h(ha) m(v) m(e) h(v) -5 -b(alid) 33 b(data,) j(then) f(some) g(of) g(the) g(pro) s(cessors) f -(will) e(con) m(tin) m(ue) j(running) 150 1873 y(and) 30 -b(will) d(ha) m(v) m(e) 32 b(to) f(b) s(e) f(killed) e(b) m(y) i(the) h -(user.) 275 2007 y(If) i(all) g(of) h(the) g(input) f(data) h(on) g -(eac) m(h) h(pro) s(cessor) f(is) f(v) -5 b(alid,) 34 -b(then) f(the) i(pro) s(cessors) e(in) g(the) p Fk 34 -w(") p Fs(master) p Fk(") p Fs 150 2117 a(pro) s(cessor) d(list) f -(compare) j(their) d(data) i(to) h(mak) m(e) f(sure) f(it) g(is) g -(consisten) m(t) h(across) g(the) g(pro) s(cessors.) 41 -b(If) 30 b(the) 150 2227 y(input) 24 b(data) j(is) f(not) g(consisten) m -(t) h(on) f(all) f(pro) s(cessors,) i(then) f(the) h(pro) s(cessors) f -(with) f(incosisen) m(t) g(data) i(prin) m(t) 150 2336 -y(a) 39 b(negativ) m(e) i(INF) m(O) e(and) f(an) h(error) g(message) h -(to) g(the) f(standard) f(error) h(output) f(unit) g(indicating) f(the) -150 2446 y(nature) 26 b(of) h(the) g(problem) e(to) j(standard) e -(error.) 39 b(With) 26 b(inconsisten) m(t) g(data) h(all) f(pro) s -(cessors) g(in) f(the) p Fk 27 w(") p Fs(mas-) 150 2555 -y(ter) p Fk(") p Fs 32 w(list) 31 b(try) h(to) g(return) f(the) h(same) -h(v) -5 b(alue) 31 b(of) h(INF) m(O) h(and) e(terminate) h(program) g -(execution) g(together.) 150 2665 y(Ho) m(w) m(ev) m(er,) 39 -b(with) c(some) h(t) m(yp) s(es) g(of) g(data) h(inconsistencies) d(it) -h(is) g(not) h(p) s(ossible) d(to) k(exit) f(gracefully) f(and) 150 -2775 y(some) c(pro) s(cessors) f(will) d(con) m(tin) m(ue) k(running.) -38 b(These) 30 b(pro) s(cessors) g(m) m(ust) g(b) s(e) g(killed) e(b) m -(y) i(the) h(user.) 275 2909 y(All) k(P) m(eIGS) i(routines) e(return) h -(a) h(p) s(ositiv) m(e) e(INF) m(O) i(error) g(co) s(de) f(if) g -(something) g(go) s(es) h(wrong) f(in) g(the) 150 3019 -y(computation.) 57 b(The) 35 b(v) -5 b(alue) 35 b(of) h(INF) m(O) g -(should) e(b) s(e) h(the) h(same) g(on) g(all) e(participating) g(pro) s -(cessors) i(and) 150 3128 y(can) 30 b(b) s(e) f(used) g(to) i -(determine) e(what) g(w) m(en) m(t) i(wrong.) 40 b(Program) 30 -b(execution) g(is) f(not) h(stopp) s(ed) e(for) i(p) s(ositiv) m(e) 150 -3238 y(INF) m(Os.) p 90 rotate dyy eop -%%Page: 68 69 -68 68 bop Fs 150 -116 a(68) 3256 b(P) m(eIGS) p 90 rotate -dyy eop -%%Page: 69 70 -69 69 bop Fs 150 -116 a(Chapter) 30 b(7:) 41 b(BUGS) 2790 -b(69) p Fp 150 299 a(7) 80 b(BUGS) p Fs 275 533 a(In) 29 -b(this) f(c) m(hapter) j(w) m(e) f(describ) s(e) e(some) i(p) s -(ossible) d(problems) h(asso) s(ciated) j(with) d(our) h(implemen) m -(tation) 150 643 y(of) i(the) f(P) m(eIGS) h(eigensolv) m(er.) 330 -777 y(1\)) c(If) g(the) g(user) f(wishes) f(to) i(solv) m(e) g(only) f -(for) h(a) g(fraction) f(of) h(the) g(eigen-pairs) f(the) g(curren) m -(t) h(co) s(de) g(asks) 330 887 y(for) g(\() g(but) g(needs) f(only) h -(the) g(minim) m(um) d(memory) j(space) h(\)) f(the) g(same) h(memory) f -(space) h(as) f(for) g(a) g(full) 330 996 y(eigen-system) i(solv) m(e) f -(to) h(satisfy) f(the) g(error) g(c) m(hec) m(king) h(routines) e(and) g -(to) i(prev) m(en) m(t) g(race) g(condition.) 330 1106 -y(W) -8 b(e) 32 b(are) e(w) m(orking) g(on) g(elimanating) f(this) h -(restriction.) 330 1240 y(2\)) k(The) f(in) m(v) m(erse) g(iteration) g -(with) f(mo) s(di\014ed) f(Gram) i(Sc) m(hmidt) f(curren) m(t) h(do) s -(es) g(a) h(\014xed) f(n) m(um) m(b) s(er) f(of) 330 -1350 y(com) m(bined) h(iterations.) 50 b(This) 32 b(pro) s(cess) h(can) -h(theoretically) f(fail) g(to) h(con) m(v) m(erge) i(to) e(an) g(eigen) -m(v) m(ector) 330 1460 y(on) c(a) h(degenerate) h(eigen-sub-space.) 330 -1594 y(3\)) c(The) f(error) g(rep) s(orting) f(is) h(b) s(eing) f(done) -h(on) h(all) e(pro) s(cessors.) 39 b(One) 27 b(should) f(just) h(mak) m -(e) h(pro) s(cessor) 330 1704 y(0) j(rep) s(ort) f(errors.) 330 -1838 y(4\)) f(The) f(C) g(co) s(des) h(calling) e(C) h(co) s(de) g -(needs) g(a) h(fortran) f(driv) m(er) f(so) i(that) g(the) g -(mxsubs.cpp) d(co) s(des) j(get) 330 1948 y(initialized) e(correctly) -8 -b(...SUN) 32 b(common) f(blo) s(c) m(k) f(is) f(...) 330 -2082 y(5\)) 37 b(When) f(solving) f(a) h(tridiagonal) f(problem) f -(with) h(n) g(=) h(2053) i(on) e(four) f(pro) s(cessors) h(of) g(an) g -(In) m(tel) 330 2192 y(P) -8 b(ARA) m(GON) 34 b(w) m(e) e(sp) s -(oradically) e(get) j(large) g(residuals.) 44 b(The) 32 -b(problem) e(is) i(in) f(mxm25,) i(the) g(eigen-) 330 -2301 y(v) m(ector) 43 b(bac) m(k-transformation.) 75 -b(W) -8 b(e) 43 b(ha) m(v) m(e) g(not) f(b) s(een) f(able) g(to) h -(\014nd) e(an) m(y) i(problems) e(with) h(the) 330 2411 -y(P) m(eIGS) 29 b(co) s(de,) g(and) f(b) s(eliev) m(e) g(that) h(the) g -(errors) f(o) s(ccuring) f(here) i(are) g(caused) f(b) m(y) h(a) g -(system) g(problem) 330 2521 y(ha) m(ving) f(to) g(do) g(with) f(the) i -(use) e(of) p Fk 29 w(") p Fs(virtual) p Fk(") p Fs 25 -w(memory) h(on) g(the) h(no) s(des) e(\(this) g(problem) g(exceeds) i -(the) 330 2630 y(ph) m(ysical) g(memory) h(a) m(v) -5 -b(ailable) 30 b(on) g(a) h(no) s(de\).) 330 2765 y(W) -8 -b(e) 36 b(appreciate) f(an) m(y) g(advice) f(and) g(rep) s(orts) g(of) h -(bugs.) 53 b(W) -8 b(e) 35 b(ask) g(the) g(user) f(to) h(mail) f(us) f -(all) h(of) h(the) 330 2874 y(input) i(parameters) j(and) e(the) h -(parallel) f(\() h(or) g(serial) f(\)) h(en) m(vironmen) m(t) g(\() g -(as) h(w) m(ell) e(as) h(\)) g(op) s(erating) 330 2984 -y(system) 31 b(v) m(ersion) e(n) m(um) m(b) s(er.) 330 -3118 y(There) 40 b(are) h(lik) m(ely) e(to) i(b) s(e) f(unkno) m(wn) f -(bugs) h(in) g(the) g(co) s(de) h(and) f(w) m(e) h(strongly) f -(recommend) g(that) 330 3228 y(the) d(user) f(run) f(the) h(residual) f -(and) h(orthogonalit) m(y) h(c) m(hec) m(king) g(routines) e(to) j(c) m -(hec) m(k) g(the) e(results) g(of) 330 3337 y(computations) 30 -b(whenev) m(er) g(practical.) p 90 rotate dyy eop -%%Page: 70 71 -70 70 bop Fs 150 -116 a(70) 3256 b(P) m(eIGS) p 90 rotate -dyy eop -%%Page: 71 72 -71 71 bop Fs 150 -116 a(Index) 3286 b(71) p Fp 330 299 -a(Index) p Fr 150 614 a(B) p Fj 330 736 a(BUGS) p Fc -21 w(.) 12 b(.) g(.) h(.) f(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h -(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g -(.) h(.) f(.) g(.) h(.) f(.) p Fj 46 w(69) p Fr 150 980 -a(C) p Fj 330 1102 a(C) 26 b(co) r(de:) 35 b(b) p 666 -1102 24 4 v 27 w(ortho) p Fc 23 w(.) 13 b(.) f(.) g(.) h(.) f(.) g(.) h -(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g -(.) g(.) h(.) p Fj 48 w(57) 330 1193 y(C) 26 b(co) r(de:) 35 -b(c) n(holeski) p Fc 17 w(.) 13 b(.) g(.) f(.) g(.) h(.) f(.) g(.) g(.) -h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g -(.) p Fj 43 w(34) 330 1285 y(C) 26 b(co) r(de:) 35 b(ci) p -678 1285 V 28 w(en) n(try) p Fc 18 w(.) 12 b(.) g(.) h(.) f(.) g(.) h -(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) f -(.) g(.) h(.) f(.) p Fj 44 w(63) 330 1376 y(C) 26 b(co) r(de:) 35 -b(ci) p 678 1376 V 28 w(size) p 825 1376 V Fc 43 w(.) 12 -b(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h -(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) p Fj -40 w(64) 330 1468 y(C) 26 b(co) r(de:) 35 b(\014l) p -687 1468 V 28 w(map) n(v) n(ec) p 966 1468 V Fc 43 w(.) 13 -b(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g -(.) h(.) f(.) g(.) h(.) f(.) p Fj 43 w(65) 330 1559 y(C) 26 -b(co) r(de:) 35 b(in) n(v) n(erseL) p Fc 9 w(.) 12 b(.) h(.) f(.) g(.) h -(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) f -(.) g(.) h(.) f(.) g(.) p Fj 35 w(36) 330 1650 y(C) 26 -b(co) r(de:) 35 b(memreq) p 892 1650 V Fc 44 w(.) 12 -b(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h -(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p Fj 44 w(62) 330 -1742 y(C) 26 b(co) r(de:) 35 b(mxm25) p Fc 7 w(.) 10 -b(.) j(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f -(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) p Fj -32 w(37) 330 1833 y(C) 26 b(co) r(de:) 35 b(mxm5x) p -Fc 21 w(.) 13 b(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g -(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) p -Fj 49 w(39) 330 1925 y(C) 26 b(co) r(de:) 35 b(mxm88) p -Fc 7 w(.) 10 b(.) j(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f -(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) p -Fj 32 w(41) 330 2016 y(C) 26 b(co) r(de:) 35 b(ortho) p -Fc 22 w(.) 12 b(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) f(.) g(.) h -(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p -Fj 47 w(56) 330 2107 y(C) 26 b(co) r(de:) 35 b(p) r(dsp) r(ev) p -Fc 21 w(.) 12 b(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h -(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) p Fj 48 w(18,) 26 -b(20) 330 2199 y(C) g(co) r(de:) 35 b(p) r(dsp) r(evx) p -Fc 9 w(.) 11 b(.) h(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g -(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p -Fj 34 w(24) 330 2290 y(C) 26 b(co) r(de:) 35 b(p) r(dspgv) p -Fc 10 w(.) 11 b(.) i(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f -(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) p -Fj 35 w(30) 330 2382 y(C) 26 b(co) r(de:) 35 b(pstebz) p -Fc 22 w(.) 13 b(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g -(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p -Fj 48 w(44) 330 2473 y(C) 26 b(co) r(de:) 35 b(pstein) p -Fc 11 w(.) 12 b(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h -(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) f(.) g(.) h(.) p -Fj 36 w(47) 330 2564 y(C) 26 b(co) r(de:) 35 b(resid) p -Fc 14 w(.) 13 b(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g -(.) h(.) f(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h -(.) p Fj 39 w(52) 330 2656 y(C) 26 b(co) r(de:) 35 b(residual) p -Fc 17 w(.) 13 b(.) g(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f -(.) g(.) h(.) f(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) p -Fj 43 w(54) 330 2747 y(C) 26 b(co) r(de:) 35 b(sfnorm) p -Fc 15 w(.) 12 b(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h -(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) p -Fj 40 w(66) 330 2839 y(C) 26 b(co) r(de:) 35 b(tred2) p -Fc 24 w(.) 12 b(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h -(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p -Fj 49 w(42) 330 2930 y(C) 26 b(co) r(de:) 35 b(tresid) p -Fc 17 w(.) 13 b(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g -(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) p -Fj 43 w(50) 330 3021 y(C) 26 b(input) p Fc 16 w(.) 12 -b(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g -(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h -(.) f(.) g(.) p Fj 42 w(11) 330 3113 y(C) 26 b(routine) g(c) n(holeski) -p Fc 6 w(.) 13 b(.) g(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f -(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p -Fj 32 w(34) 330 3204 y(c) n(holeski) 26 b(factorization) p -Fc 11 w(.) 15 b(.) d(.) h(.) f(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g -(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) p Fj 36 w(34) p -Fr 150 3449 a(E) p Fj 330 3570 a(eigensystem:regular) 27 -b(symmetric) p Fc 13 w(.) 10 b(.) i(.) h(.) f(.) g(.) h(.) f(.) g(.) h -(.) f(.) p Fj 38 w(18) 330 3662 y(error) 26 b(handling) p -Fc 16 w(.) 13 b(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g -(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) p -Fj 42 w(67) p Fr 150 3919 a(F) p Fj 330 4040 a(F77) 27 -b(co) r(de:) 34 b(b) r(ortho) p Fc 18 w(.) 13 b(.) f(.) g(.) h(.) f(.) g -(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f -(.) g(.) h(.) p Fj 43 w(50) 330 4132 y(F77) 27 b(co) r(de:) 34 -b(CI) p 777 4132 V 28 w(ENTR) -6 b(Y) p Fc 11 w(.) 11 -b(.) i(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f -(.) g(.) g(.) h(.) p Fj 36 w(63) 330 4223 y(F77) 27 b(co) r(de:) 34 -b(ci) p 749 4223 V 29 w(size) p Fc 10 w(.) 13 b(.) f(.) h(.) f(.) g(.) h -(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g -(.) h(.) f(.) g(.) p Fj 36 w(64) 330 4315 y(F77) 27 b(co) r(de:) 34 -b(FIL) p 820 4315 V 28 w(MAPVEC) p Fc 8 w(.) 12 b(.) h(.) f(.) g(.) h -(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p -Fj 33 w(64) 330 4406 y(F77) 27 b(co) r(de:) 34 b(FMEMREQ) p -Fc 15 w(.) 13 b(.) g(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f -(.) g(.) h(.) f(.) g(.) h(.) p Fj 40 w(61) 330 4497 y(F77) 27 -b(co) r(de:) 34 b(mxm25) p Fc 7 w(.) 11 b(.) i(.) f(.) g(.) h(.) f(.) g -(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f -(.) g(.) p Fj 33 w(37) 330 4589 y(F77) 27 b(co) r(de:) 34 -b(mxm5x) p Fc 6 w(.) 10 b(.) j(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g -(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) p -Fj 32 w(37) 330 4680 y(F77) 27 b(co) r(de:) 34 b(mxm88) p -Fc 7 w(.) 11 b(.) i(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f -(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) p -Fj 33 w(37) 2205 614 y(F77) 26 b(co) r(de:) 35 b(ortho) p -Fc 23 w(.) 12 b(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h -(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) p -Fj 48 w(50) 2205 707 y(F77) 26 b(co) r(de:) 35 b(PDSPEV) p -Fc 8 w(.) 13 b(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g -(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) p Fj 34 w(18) 2205 -799 y(F77) 26 b(co) r(de:) 35 b(p) r(dsp) r(evx) p Fc -9 w(.) 12 b(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) f(.) g -(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p Fj 35 w(18) 2205 -891 y(F77) 26 b(co) r(de:) 35 b(p) r(dspgv) p Fc 10 w(.) 12 -b(.) h(.) f(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h -(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p Fj 36 w(29) 2205 -983 y(F77) 26 b(co) r(de:) 35 b(PDSPGVX) p Fc 12 w(.) 12 -b(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g -(.) h(.) f(.) g(.) p Fj 38 w(29) 2205 1075 y(F77) 26 -b(co) r(de:) 35 b(PSTEBZ) p Fc 14 w(.) 14 b(.) e(.) g(.) h(.) f(.) g(.) -h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p -Fj 40 w(43) 2205 1167 y(F77) 26 b(co) r(de:) 35 b(resid) p -Fc 14 w(.) 13 b(.) g(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f -(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p -Fj 40 w(49) 2205 1260 y(F77) 26 b(co) r(de:) 35 b(residual) p -Fc 18 w(.) 13 b(.) f(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h -(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) p Fj -43 w(49) 2205 1352 y(F77) 26 b(co) r(de:) 35 b(tresid) p -Fc 18 w(.) 13 b(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) f(.) g(.) h(.) f -(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) p -Fj 43 w(49) 2205 1444 y(fortran) 26 b(input) p Fc 18 -w(.) 12 b(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f -(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p -Fj 44 w(10) p Fr 2025 1705 a(G) p Fj 2205 1829 a(generalized) 27 -b(symmetrix) c(eigensolv) n(er) p Fc 12 w(.) 14 b(.) e(.) g(.) h(.) f -(.) g(.) h(.) p Fj 37 w(29) p Fr 2025 2090 a(I) p Fj -2205 2213 a(in) n(v) n(erse) 25 b(of) i(lo) n(w) n(er) f(triangular) h -(matrix) p Fc 19 w(.) 12 b(.) g(.) h(.) f(.) g(.) h(.) f(.) p -Fj 45 w(36) p Fr 2025 2475 a(M) p Fj 2205 2598 a(matrix) 25 -b(m) n(ultiplication) p Fc 24 w(.) 12 b(.) g(.) h(.) f(.) g(.) h(.) f -(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) p -Fj 50 w(37) 2205 2690 y(MPI) 26 b(Use) p Fc 15 w(.) 13 -b(.) f(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f -(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h -(.) f(.) p Fj 41 w(13) p Fr 2025 2939 a(O) p Fj 2205 -3062 a(o) n(v) n(erview) p Fc 20 w(.) h(.) f(.) g(.) h(.) f(.) g(.) h -(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g -(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) p -Fj 47 w(3) p Fr 2025 3311 a(P) p Fj 2205 3434 a(pstebz) p -Fc 21 w(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f -(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) f(.) g -(.) h(.) f(.) g(.) h(.) f(.) p Fj 47 w(43) 2205 3526 -y(pstein) p Fc 9 w(.) h(.) f(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) -h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g -(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p Fj 35 w(47) p -Fr 2025 3788 a(R) p Fj 2205 3911 a(residual) 26 b(and) g(orthogonalit) n -(y) g(c) n(hec) n(ks) p Fc 21 w(.) 13 b(.) f(.) g(.) h(.) f(.) g(.) h -(.) p Fj 47 w(49) p Fr 2025 4172 a(S) p Fj 2205 4296 -a(symmetric) 24 b(input) p Fc 15 w(.) 11 b(.) i(.) f(.) g(.) g(.) h(.) f -(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h -(.) f(.) g(.) p Fj 41 w(11) p Fr 2025 4557 a(T) p Fj -2205 4680 a(tred2) p Fc 22 w(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) -g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h -(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p -Fj 48 w(42) p 90 rotate dyy eop -%%Page: 72 73 -72 72 bop Fs 150 -116 a(72) 3256 b(P) m(eIGS) p 90 rotate -dyy eop -%%Page: -1 74 --1 73 bop Fs 3725 -116 a(i) p Fp 330 299 a(T) -13 b(able) 54 -b(of) g(Con) l(ten) l(ts) p Fr 330 641 a(1) 135 b(P) l(eIGS:) 45 -b(an) g(o) l(v) l(erview) p Fb 27 w(.) 21 b(.) f(.) f(.) h(.) f(.) g(.) -h(.) f(.) h(.) f(.) h(.) f(.) g(.) h(.) f(.) h(.) f(.) h(.) f(.) g(.) p -Fr 72 w(3) p Fs 449 778 a(1.1) 92 b(Problems) 29 b(that) i(P) m(eIGS) g -(can) f(Solv) m(e) p Fa 8 w(.) 15 b(.) g(.) h(.) f(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) p Fs 38 w(3) 449 888 y(1.2) 92 -b(Computers) 29 b(for) h(whic) m(h) g(P) m(eIGS) g(is) g(Suitable) p -Fa 24 w(.) 15 b(.) g(.) g(.) g(.) g(.) h(.) f(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) p Fs 56 w(3) 449 997 -y(1.3) 92 b(BLAS) 30 b(and) g(Floating) g(P) m(oin) m(t) h -(Computations) p Fa 23 w(.) 14 b(.) h(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) p Fs 53 w(3) 449 -1107 y(1.4) 92 b(Algorithms) p Fa 26 w(.) 15 b(.) g(.) g(.) g(.) g(.) g -(.) g(.) h(.) f(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) h(.) f(.) g(.) p -Fs 57 w(4) 449 1216 y(1.5) 92 b(P) m(ortabilit) m(y) p -Fa 13 w(.) 15 b(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) h(.) f(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) p Fs 43 w(4) 449 1326 y(1.6) 92 -b(Supp) s(ort) p Fa 22 w(.) 15 b(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) h(.) f -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) p -Fs 54 w(5) 449 1435 y(1.7) 92 b(Thanks) p Fa 15 w(.) 14 -b(.) h(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) h(.) f(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) p Fs 45 w(5) p Fr 330 1678 -a(2) 135 b(Installation) p Fb 24 w(.) 22 b(.) d(.) h(.) f(.) g(.) h(.) f -(.) h(.) f(.) h(.) f(.) g(.) h(.) f(.) h(.) f(.) h(.) f(.) g(.) h(.) f -(.) h(.) f(.) h(.) f(.) g(.) h(.) f(.) p Fr 69 w(7) 330 -1948 y(3) 135 b(Con) l(ten) l(t:) 61 b(Co) t(de) 45 b(F) -11 -b(unctionalities) 46 b(and) f(Data) 599 2081 y(Structure) p -Fb 13 w(.) 19 b(.) h(.) f(.) h(.) f(.) g(.) h(.) f(.) h(.) f(.) h(.) f -(.) g(.) h(.) f(.) h(.) f(.) h(.) f(.) h(.) f(.) g(.) h(.) f(.) h(.) f -(.) h(.) f(.) g(.) p Fr 58 w(9) p Fs 449 2218 a(3.1) 92 -b(Summary) p Fa 15 w(.) 14 b(.) h(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) -g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) h(.) f(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) p Fs 45 w(9) 449 -2327 y(3.2) 92 b(Data) 32 b(La) m(y) m(out) p Fa 18 w(.) 17 -b(.) e(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) h(.) f(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) p -Fs 47 w(10) 748 2437 y(3.2.1) 93 b(F) -8 b(ortran) 31 -b(Data) h(Structure) p Fa 27 w(.) 15 b(.) g(.) g(.) g(.) g(.) g(.) g(.) -g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) h(.) f(.) g(.) g -(.) g(.) p Fs 57 w(10) 748 2546 y(3.2.2) 93 b(C) 29 b(Data) k -(Structure) p Fa 16 w(.) 14 b(.) h(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) h -(.) f(.) g(.) g(.) g(.) g(.) g(.) p Fs 45 w(11) 748 2656 -y(3.2.3) 93 b(MPI) 30 b(Use) p Fa 16 w(.) 15 b(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) h(.) f(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) p Fs 45 w(13) p Fr 330 2898 a(4) 135 -b(Calling) 46 b(Syn) l(tax) p Fb 16 w(.) 20 b(.) f(.) g(.) h(.) f(.) h -(.) f(.) h(.) f(.) h(.) f(.) g(.) h(.) f(.) h(.) f(.) h(.) f(.) g(.) h -(.) f(.) h(.) f(.) h(.) p Fr 60 w(15) p Fs 449 3035 a(4.1) 92 -b(Lev) m(el) 31 b(I) f(Subroutines) p Fa 12 w(.) 12 b(.) j(.) h(.) f(.) -g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) h(.) p Fs 41 w(15) 449 3145 y(4.2) 92 b(PDSPEV:) 30 -b(Real) h(Symmetric) e(Eigensystem) h(Solv) m(er) p Fa -26 w(.) 15 b(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) p -Fs 56 w(18) 449 3254 y(4.3) 92 b(PDSPGV) 30 b(and) g(PDSPGVX:) h -(Generalized) f(Symmetric) 631 3364 y(Eigensystem) g(Solv) m(er) p -Fa 27 w(.) 15 b(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) h(.) f(.) g(.) g(.) p -Fs 56 w(29) 449 3474 y(4.4) 92 b(Lev) m(el) 31 b(I) s(I) e(Subroutines) -p Fa 16 w(.) 13 b(.) i(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) h(.) f(.) g(.) g(.) g(.) g(.) p Fs -45 w(34) 748 3583 y(4.4.1) 93 b(Choleski) 28 b(F) -8 -b(actorization) 32 b(of) f(P) m(ositiv) m(e) f(De\014nite) 930 -3693 y(Symmetric) f(Matrix) p Fa 25 w(.) 15 b(.) g(.) g(.) g(.) h(.) f -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) p -Fs 55 w(34) 748 3802 y(4.4.2) 93 b(In) m(v) m(erse) 30 -b(of) h(Lo) m(w) m(er) g(T) -8 b(riangular) 29 b(Matrix) p -Fa 28 w(.) 16 b(.) f(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) p Fs 58 w(36) 748 3912 y(4.4.3) 93 b(Matrix) 30 b(Multiplication) p -Fa 17 w(.) 12 b(.) j(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) h(.) f(.) g(.) g(.) g(.) g(.) g(.) g(.) p -Fs 46 w(37) 748 4022 y(4.4.4) 93 b(TRED2:) 41 b(Householder) 29 -b(reduction) g(of) i(a) g(symmetric) 930 4131 y(matrix) e(to) i -(tridiagonal) e(form) p Fa 16 w(.) 14 b(.) i(.) f(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) p Fs 45 w(42) 748 4241 y(4.4.5) 93 b(PSTEBZ) 29 -b(eigen) m(v) -5 b(alues) 30 b(of) g(real) g(symmetric) g(tridiagonal) -930 4350 y(matrix) p Fa 21 w(.) 14 b(.) h(.) g(.) g(.) g(.) g(.) g(.) g -(.) h(.) f(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) p Fs 51 w(43) 748 4460 y(4.4.6) 93 -b(PSTEIN:) 29 b(eigen) m(v) m(ectors) j(of) f(real) f(symmetric) g -(tridiagonal) 930 4570 y(matrix) p Fa 21 w(.) 14 b(.) h(.) g(.) g(.) g -(.) g(.) g(.) g(.) h(.) f(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) p Fs 51 w(47) 748 -4679 y(4.4.7) 93 b(Residual) 28 b(and) i(Orthogonalit) m(y) g(c) m(hec) -m(ks) p Fa 16 w(.) 17 b(.) e(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) -g(.) g(.) g(.) p Fs 46 w(49) p Fr 330 4922 a(5) 135 b(Utilites) p -Fb 13 w(.) 22 b(.) d(.) h(.) f(.) h(.) f(.) h(.) f(.) g(.) h(.) f(.) h -(.) f(.) h(.) f(.) g(.) h(.) f(.) h(.) f(.) h(.) f(.) g(.) h(.) f(.) h -(.) f(.) h(.) f(.) g(.) h(.) p Fr 58 w(61) p Fs 449 5059 -a(5.1) 92 b(FMEMREQ) 31 b(and) e(memreq) p 1671 5059 -28 4 v 33 w(:) 41 b(Scratc) m(h) 31 b(Memory) g(Size) p -Fa 25 w(.) 15 b(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) p -Fs 55 w(61) 449 5168 y(5.2) 92 b(General) 30 b(Utilities) p -Fa 26 w(.) 15 b(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) h(.) f(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) p -Fs 57 w(62) 748 5278 y(5.2.1) 93 b(CI) p 1130 5278 V -32 w(ENTR) -8 b(Y) 30 b(and) g(ci) p 1758 5278 V 32 w(en) m(try) p -1997 5278 V Fa 48 w(.) 15 b(.) g(.) g(.) g(.) g(.) g(.) h(.) f(.) g(.) g -(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) p -Fs 44 w(63) p 90 rotate dyy eop -%%Page: -2 75 --2 74 bop Fs 150 -116 a(ii) 3294 b(P) m(eIGS) p Fr 330 -83 a(6) 135 b(Error) 45 b(Handling) p Fb 29 w(.) 20 b(.) g(.) f(.) h(.) -f(.) h(.) f(.) g(.) h(.) f(.) h(.) f(.) h(.) f(.) g(.) h(.) f(.) h(.) f -(.) h(.) f(.) g(.) h(.) p Fr 74 w(67) 330 353 y(7) 135 -b(BUGS) p Fb 40 w(.) 19 b(.) h(.) f(.) h(.) f(.) h(.) f(.) g(.) h(.) f -(.) h(.) f(.) h(.) f(.) g(.) h(.) f(.) h(.) f(.) h(.) f(.) h(.) f(.) g -(.) h(.) f(.) h(.) f(.) h(.) f(.) g(.) p Fr 86 w(69) 330 -623 y(Index) p Fb 41 w(.) g(.) g(.) h(.) f(.) h(.) f(.) h(.) f(.) g(.) h -(.) f(.) h(.) f(.) h(.) f(.) g(.) h(.) f(.) h(.) f(.) h(.) f(.) g(.) h -(.) f(.) h(.) f(.) h(.) f(.) g(.) h(.) f(.) h(.) f(.) h(.) p -Fr 85 w(71) p 90 rotate dyy eop -%%Trailer -end -userdict /end-hook known{end-hook}if -%%EOF From 2a3cb34c29a13b149ce705c5a0354abf27d2c586 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 26 Nov 2022 20:19:47 -0800 Subject: [PATCH 034/134] use OpenBLAS DYNAMIC_ARCH only on x86 --- src/libext/openblas/build_openblas.sh | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index 7963f68531..706b4c0cc4 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -65,8 +65,10 @@ if [[ "${NWCHEM_TARGET}" == "LINUX" ]]; then else binary=64 fi -if [ -n "${USE_DYNAMIC_ARCH}" ]; then - FORCETARGET+="DYNAMIC_ARCH=1 DYNAMIC_OLDER=1" +if [[ -n "${USE_DYNAMIC_ARCH}" ]] || [[ "${USE_HWOPT}" == "n" ]]; then + if [[ "$arch" == "x86_64" ]]; then + FORCETARGET+="DYNAMIC_ARCH=1 DYNAMIC_OLDER=1" + fi fi #cray ftn wrapper if [[ ${FC} == ftn ]]; then From 63e97f1916c05069fc7378a1ca4bc472b7b26444 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 23 Nov 2022 16:28:59 -0800 Subject: [PATCH 035/134] FC=gfortran when FC is not set --- src/libext/openblas/build_openblas.sh | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index 706b4c0cc4..a01ed93cf3 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -144,6 +144,9 @@ else LAPACK_FPFLAGS_VAL+=" -fdefault-integer-8" fi fi +if [[ -z "${FC}" ]]; then + FC=gfortran +fi if [[ -z "${CC}" ]]; then CC=cc fi From 70aab8838f86416ffd705bbb516a409456f4e640 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 18 Nov 2022 11:35:19 -0800 Subject: [PATCH 036/134] stop when using cuda input option and code was not compiled with TCE_CUDA=1 --- src/tce/tce_input.F | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/tce/tce_input.F b/src/tce/tce_input.F index 87edd6d46b..b427b2fbb2 100644 --- a/src/tce/tce_input.F +++ b/src/tce/tce_input.F @@ -1136,12 +1136,17 @@ ! TCE_CUDA Number of CUDA devices per node ! else if (inp_compare(.false.,test,'cuda')) then +#if defined(TCE_CUDA) || defined(TCE_HIP) if (.not.inp_i(icuda)) 1 call errquit('tce_input: no icuda',0,INPUT_ERR) if (.not.rtdb_put(rtdb,'tce:cuda',mt_int,1,icuda)) 1 call errquit('tce_input: failed writing to rtdb',0, 2 RTDB_ERR) +#else + call errquit('cuda option needs TCE_CUDA compiled code', + A 0, INPUT_ERR) +#endif ! ! MAXITER (the maximum number of Davidson iterations) ! From acb44fc9709f380e92a762e879432cf6d960e5f9 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 21 Nov 2022 17:18:55 -0800 Subject: [PATCH 037/134] set NWCHEM_LINK_CUDA=1 when TCE_OPENACC+1 --- src/config/makefile.h | 18 ++++++++++-------- 1 file changed, 10 insertions(+), 8 deletions(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index 50fa87a1d9..f99e34adf8 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -3455,14 +3455,6 @@ else CORE_LIBS += $(BLASOPT) endif -ifdef NWCHEM_LINK_CUDA - ifeq ($(_FC),pgf90) - CORE_LIBS += -acc -cuda -cudalib=cublas - endif - ifeq ($(_FC),gfortran) - CORE_LIBS += -fopenacc -lcublas - endif -endif ifdef BLASOPT @@ -3737,6 +3729,7 @@ ifdef TCE_OPENACC FOPTIONS += -acc LDOPTIONS += -acc endif + NWCHEM_LINK_CUDA=1 endif ifndef HIP @@ -3753,6 +3746,15 @@ ifdef USE_F90_ALLOCATABLE DEFINES += -DUSE_F90_ALLOCATABLE endif +ifdef NWCHEM_LINK_CUDA + ifeq ($(_FC),pgf90) + CORE_LIBS += -acc -cuda -cudalib=cublas + endif + ifeq ($(_FC),gfortran) + CORE_LIBS += -fopenacc -lcublas + endif +endif + ifdef GWCMPLX ifdef GWEN errorgw: From 81af0a71dad32f4335f65235733365b46b48aba0 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 28 Nov 2022 12:45:01 -0800 Subject: [PATCH 038/134] cross compile --- src/libext/openblas/build_openblas.sh | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index a01ed93cf3..c793858a80 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -185,6 +185,13 @@ else THREADOPT="1" MYNTS="128" fi +# cross compilation +GOTMINGW64=$("$CC" -dM -E - /dev/null |grep MINGW64|cut -c21) +if [[ "${GOTMINGW64}" == "1" ]]; then + FORCETARGET+=HOSTCC=\"gcc\" + THREADOPT="0" + MYNTS="1" +fi #we want openblas to use pthreads and not openmp. #but NWChem and OpenBLAS both use USE_OPENMP From a0f6fcbb2340c9c1de90e8c9b25b295492c31f69 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 2 Dec 2022 14:16:08 -0800 Subject: [PATCH 039/134] mp2_copyback by default for better scaling --- src/mp2_grad/mp2_back_transform.F | 20 +++----------------- 1 file changed, 3 insertions(+), 17 deletions(-) diff --git a/src/mp2_grad/mp2_back_transform.F b/src/mp2_grad/mp2_back_transform.F index 77d6cd2157..1d69db43a5 100644 --- a/src/mp2_grad/mp2_back_transform.F +++ b/src/mp2_grad/mp2_back_transform.F @@ -55,7 +55,8 @@ c integer l_c_t, k_c_t integer l_act, k_act, l_actsh, k_actsh integer twopdmunit - integer junk, ninseg, ierr, i, j, ish, ishlo, ishhi, shmax, tdim + integer junk(2), ninseg, ierr, i, j, ish, ishlo, ishhi, shmax, + t tdim integer nsh, natoms, nactive, nblock c integer k_scr, l_scr, k_lab, l_lab, k_eri, l_eri, leneri, lenscr @@ -475,7 +476,7 @@ c end do ! End of a call ga_sync() if (.not. rtdb_get(rtdb, 'mp2:copyback', mt_log, 1, mp2cpybck)) - $ mp2cpybck=.false. + $ mp2cpybck=.true. if(mp2cpybck) then call mp2_copyback(g_buf,g_buf_trans) @@ -1158,27 +1159,12 @@ c check for boundaries of buff() write(6,*) ga_nodeid(),' i_1.gt.ihi ',i_1,ihi call errquit(' mp2copybck: i boundary passed ',0,0) endif -#if 0 - call ga_get(g_a_trans,i_0,i_1, - A jlo,jhi,buff(i_0,jlo),i_ld) -#else call ga_get(g_a_trans,i_0,i_1, A jlo,jhi,buff,i_ld) call ga_put(g_a, i_0, i_1, jlo, jhi, buff, i_ld) -#endif enddo endif c everybody needs to have the buffer filled call ga_sync() -cold if(dowork) call ga_put(g_a, ilo, ihi, jlo, jhi, buff, ihi-ilo+1) - call ga_sync() -#if 0 - call ga_sync() - tr=ga_ddot(g_a,g_a) - tr_tr=ga_ddot(g_a_trans,g_a_trans) - if(abs(tr-tr_tr).gt.1d-6)then - if(ga_nodeid().eq.0)write(6,*) 'tr ',tr,' tr_tr ',tr_tr - endif -#endif return end From 2fcf97e6969cf0294fe00df263c733ab3139efbb Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 2 Dec 2022 14:16:51 -0800 Subject: [PATCH 040/134] more time profiling --- src/mp2_grad/mp2_energy.F | 20 +++++++++++++++++++- 1 file changed, 19 insertions(+), 1 deletion(-) diff --git a/src/mp2_grad/mp2_energy.F b/src/mp2_grad/mp2_energy.F index 309b0cfdf7..1156530570 100644 --- a/src/mp2_grad/mp2_energy.F +++ b/src/mp2_grad/mp2_energy.F @@ -717,6 +717,10 @@ c endif endif call pstat_on(ps_laifock) + if (doprint) then + write(6,111) ' Start laifock', util_wallsec() + call util_flush(6) + end if call mp2_lai_fock_uhf_prepar( $ g_p_ab_a,g_p_ab_b,g_p_ij_a,g_p_ij_b, $ noa,nob,nva,nvb,g_tmpa, g_tmpb,nmo) @@ -725,6 +729,10 @@ c $ noa,nob,nva,nvb,g_lai_a,g_lai_b,rtdb,tol2e_fock) call mp2_lai_fock_uhf_tidy(g_tmpa, g_tmpb) call pstat_off(ps_laifock) + if (doprint) then + write(6,111) ' Done laifock', util_wallsec() + call util_flush(6) + end if c if (omatrix) then call ga_print(g_lai_a) @@ -782,11 +790,20 @@ c if(.not.ga_create(mt_dbl,nmo,nmo,'tot beta dens',nmo,0, $ g_p_tot_b))call errquit( $ 'mp2_energy: ga_create failed',0, GA_ERR) -c +c + if (doprint) then + write(6,111) ' Start make_tot_dens', util_wallsec() + call util_flush(6) + end if + call mp2_make_tot_dens(g_p_ij_a,g_p_ij_b,g_p_ab_a,g_p_ab_b, $ g_rhs,g_p_tot_a,g_p_tot_b,noa,nva,nob,nvb,nbf,nmo, $ int_mb(k_map_a), int_mb(k_map_b), $ g_vecs_a,g_vecs_b,basis,scftype) + if (doprint) then + write(6,111) ' Done make_tot_dens', util_wallsec() + call util_flush(6) + end if c if (otrace) then call mp2_print_trace_norm(g_p_tot_a,'g_p_tot_a',nmo) @@ -931,6 +948,7 @@ c endif c call ga_sync + 111 format(a,' at ', f10.1,'s') c end subroutine mp2_print_trace_norm(g, text, n) From c15b2125cf36b71400ac1b9f7b19af33f89d93ab Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 2 Dec 2022 14:17:51 -0800 Subject: [PATCH 041/134] removed copy patch --- src/mp2_grad/mp2_make_tot_dens.F | 73 ++++++++++++++++++++++++++------ 1 file changed, 59 insertions(+), 14 deletions(-) diff --git a/src/mp2_grad/mp2_make_tot_dens.F b/src/mp2_grad/mp2_make_tot_dens.F index dcdff3e219..45fa16a229 100644 --- a/src/mp2_grad/mp2_make_tot_dens.F +++ b/src/mp2_grad/mp2_make_tot_dens.F @@ -26,6 +26,8 @@ character*256 p_a_ao character*256 p_b_ao integer base + integer l_buf,k_buf + integer ilo,ihi,jlo,jhi,dowork c call util_file_name('p_a_ao',.true.,.true.,p_a_ao) call util_file_name('p_b_ao',.true.,.true.,p_b_ao) @@ -48,22 +50,48 @@ c$$$ call ga_put(g_p_tot_a,i,i,a+noa,a+noa,temp,1) c$$$ end do c$$$ end do c + call ga_distribution(g_p_tot_a, ga_nodeid(), + T ilo, ihi, jlo, jhi) +c check if distrib by columns + if ((ilo.eq.0).and.(ihi.eq.-1)) then + dowork=0 + else + if(ilo.ne.1.and.ihi.ne.nmo) call + R errquit(' mp2maketotdens bug ',0,0) + dowork=1 + endif ioff = 0 - do i = 1+ga_nodeid(),noa,ga_nnodes() ! Loop thru SCF order + if(dowork.eq.1) then + do i = 1,noa + ii = map_a(i) + if(ii.ge.jlo.and.ii.le.jhi) then do a = 1,nva - ii = map_a(i) aa = map_a(a+noa)-noa ia = ioff+a+(i-1)*nva call ga_get(g_rhs,ia,ia,1,1,xx,1) call ga_put(g_p_tot_a,aa+noa,aa+noa,ii,ii,xx,1) call ga_put(g_p_tot_a,ii,ii,aa+noa,aa+noa,xx,1) end do + endif end do -c - call ga_copy_patch('n',g_p_ij_a,1,noa,1,noa,g_p_tot_a, - $ 1,noa,1,noa) - call ga_copy_patch('n',g_p_ab_a,1,nva,1,nva,g_p_tot_a, - $ noa+1,nmo,noa+1,nmo) + if (.not. ma_push_get(mt_dbl, nmo, 'mp2: maket', + $ l_buf, k_buf)) call errquit + $ ('mp2: insufficient memory : bug ', nmo, MA_ERR) + + do i=jlo,jhi + if(i.le.nob) then + call ga_get(g_p_ij_a,1,noa,i,i,dbl_mb(k_buf),noa) + call ga_put(g_p_tot_a,1,noa,i,i,dbl_mb(k_buf),noa) + else + call ga_get(g_p_ab_a,1,nva,i-noa,i-noa,dbl_mb(k_buf),nva) + call ga_put(g_p_tot_a,noa+1,nmo,i,i,dbl_mb(k_buf),nva) + endif + enddo + if (.not. ma_pop_stack(l_buf)) call errquit + $ ('mp2: pop_stack failed ', nmo, MA_ERR) + endif + call ga_mask_sync(.true.,.false.) + call ga_sync() c if (scftype .eq. 'UHF') then base = (nva*noa) @@ -71,15 +99,18 @@ c base = 0 ! Alpha is the same as beta end if ioff = base - do i = 1+ga_nodeid(),nob,ga_nnodes() ! Loop thru SCF order + if (dowork.eq.1) then + do i = 1,nob + ii = map_b(i) + if(ii.ge.jlo.and.ii.le.jhi) then do a = 1,nvb - ii = map_b(i) aa = map_b(a+nob)-nob ia = ioff+a+(i-1)*nvb call ga_get(g_rhs,ia,ia,1,1,xx,1) call ga_put(g_p_tot_b,aa+nob,aa+nob,ii,ii,xx,1) call ga_put(g_p_tot_b,ii,ii,aa+nob,aa+nob,xx,1) end do + endif end do c$$$ call ga_copy_patch('n',g_rhs,base+1,base+(nvb*nob), c$$$ $ 1,1,g_p_tot_b,nob+1,nmo,1,nob) @@ -90,11 +121,25 @@ c$$$ call ga_get(g_rhs,indx,indx,1,1,temp,1) c$$$ call ga_put(g_p_tot_b,i,i,a+nob,a+nob,temp,1) c$$$ end do c$$$ end do -c - call ga_copy_patch('n',g_p_ij_b,1,nob,1,nob,g_p_tot_b, - $ 1,nob,1,nob) - call ga_copy_patch('n',g_p_ab_b,1,nvb,1,nvb,g_p_tot_b, - $ nob+1,nmo,nob+1,nmo) +c + if (.not. ma_push_get(mt_dbl, nmo, 'mp2: maket', + $ l_buf, k_buf)) call errquit + $ ('mp2: insufficient memory : bug ', nmo, MA_ERR) + + do i=jlo,jhi + if(i.le.nob) then + call ga_get(g_p_ij_b,1,nob,i,i,dbl_mb(k_buf),nob) + call ga_put(g_p_tot_b,1,nob,i,i,dbl_mb(k_buf),nob) + else + call ga_get(g_p_ab_b,1,nvb,i-nob,i-nob,dbl_mb(k_buf),nvb) + call ga_put(g_p_tot_b,nob+1,nmo,i,i,dbl_mb(k_buf),nvb) + endif + enddo + if (.not. ma_pop_stack(l_buf)) call errquit + $ ('mp2: pop_stack failed ', nmo, MA_ERR) + + endif + call ga_sync() c *ga:1:0 if(.not.ga_create(mt_dbl,nmo,nbf,'scratch',0,0,g_scratch)) From 84482224b2c2a746a515d7f1f01a71671a804c4a Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 2 Dec 2022 14:18:32 -0800 Subject: [PATCH 042/134] replaced ga_transpose --- src/mp2_grad/mp2_make_tot_wdens.F | 45 +++++++++++++++++++++++++++++-- 1 file changed, 43 insertions(+), 2 deletions(-) diff --git a/src/mp2_grad/mp2_make_tot_wdens.F b/src/mp2_grad/mp2_make_tot_wdens.F index a59215b2e2..a7a4da599f 100644 --- a/src/mp2_grad/mp2_make_tot_wdens.F +++ b/src/mp2_grad/mp2_make_tot_wdens.F @@ -46,7 +46,7 @@ c call ga_copy_patch('n',g_w_ai_a,1,noa_hi,1,nva,g_w_tot_a, $ 1, noa_hi, noa_hi+1, nmo) c - call ga_transpose(g_w_ai_a,g_w_ai_a_tr) + call mp2_transpwai(g_w_ai_a,g_w_ai_a_tr) call ga_copy_patch('n',g_w_ai_a_tr,1,nva,1,noa_hi,g_w_tot_a, $ noa_hi+1,nmo,1,noa_hi) call ga_copy_patch('n',g_w_ij_a,1,noa_hi,1,noa_hi,g_w_tot_a, @@ -55,7 +55,7 @@ c $ noa_hi+1,nmo,noa_hi+1,nmo) call ga_copy_patch('n',g_w_ai_b,1,nob_hi,1,nvb,g_w_tot_b, $ 1, nob_hi, nob_hi+1,nmo) - call ga_transpose(g_w_ai_b,g_w_ai_b_tr) + call mp2_transpwai(g_w_ai_b,g_w_ai_b_tr) call ga_copy_patch('n',g_w_ai_b_tr,1,nvb,1,nob_hi,g_w_tot_b, $ nob_hi+1,nmo,1,nob_hi) call ga_copy_patch('n',g_w_ij_b,1,nob_hi,1,nob_hi,g_w_tot_b, @@ -148,3 +148,44 @@ c c end + subroutine mp2_transpwai(g,g_tr) + implicit none +#include "mafdecls.fh" +#include "global.fh" +#include "errquit.fh" + integer g,g_tr +c + integer ilo,ihi,jlo,jhi + integer i,j + integer k_buf,l_buf + integer n_row,n_col,gtype + integer dowork +c + call ga_inquire(g_tr, gtype, n_row, n_col) + call ga_distribution(g_tr, ga_nodeid(), + T ilo, ihi, jlo, jhi) + if ((ilo.eq.0).and.(ihi.eq.-1)) then + dowork=0 + else +c check if distrib by columns + if(ilo.ne.1.and.ihi.ne.n_row) call + R errquit(' mp2transpwai bug ',0,0) + dowork=1 + endif + if(dowork.eq.1) then + if (.not. ma_push_get(mt_dbl, n_row, 'mp2: wdens', + $ l_buf, k_buf)) call errquit + $ ('mp2: insufficient memory : bug ', n_row, MA_ERR) + do j=jlo,jhi + call ga_get(g,j,j,1,n_row,dbl_mb(k_buf),1) + if (.not.ma_verify_allocator_stuff()) stop ' ma ck 2b' + call ga_put(g_tr,1,n_row,j,j,dbl_mb(k_buf),n_row) + if (.not.ma_verify_allocator_stuff()) stop ' ma ck 2b' + enddo + if (.not. ma_pop_stack(l_buf)) call errquit + $ ('mp2transp pop_stack failed ', n_row, MA_ERR) + + endif + call ga_sync() + return + end From adb5e4167145c3e9b49623c4a8a0e6fd16a64a9c Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 30 Nov 2022 16:16:10 -0800 Subject: [PATCH 043/134] removed unnecessary files --- src/rimp2_grad/doc/GNUmakefile | 2 +- src/rimp2_grad/doc/README | 11 ----------- 2 files changed, 1 insertion(+), 12 deletions(-) diff --git a/src/rimp2_grad/doc/GNUmakefile b/src/rimp2_grad/doc/GNUmakefile index 64a48cb745..47bebd47f0 100644 --- a/src/rimp2_grad/doc/GNUmakefile +++ b/src/rimp2_grad/doc/GNUmakefile @@ -1,6 +1,6 @@ # $Id$ -rimp2-grad.dvi dvi: rimp2-grad.tex changebar.sty subeqnarray.sty geometry.sty +rimp2-grad.dvi dvi: rimp2-grad.tex latex rimp2-grad latex rimp2-grad diff --git a/src/rimp2_grad/doc/README b/src/rimp2_grad/doc/README index a1a82492a3..218aa230cd 100644 --- a/src/rimp2_grad/doc/README +++ b/src/rimp2_grad/doc/README @@ -2,14 +2,3 @@ This directory contains rimp2-grad.tex RI-MP2 frozen core gradient equations, as a superset of Robert Harrison's writeup of the exact MP2 frozen core gradient. - -changebar.bug, changebar.dtx, changebar.ins, chbar.sh, manifest.txt - Standard latex changebar package (from CTAN) - -geometry.sty - Standard latex page geometry package (from CTAN) - -subeqnarray.dtx, subeqnarray.ins - Standard latex subequation array package (from CTAN) - -Eventually, these standard styles from CTAN From 45fe17623d8ab5f6baec3cb935a91d60fadb258d Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 5 Dec 2022 12:06:20 -0800 Subject: [PATCH 044/134] added uhf mp2 case --- travis/run_qas.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/travis/run_qas.sh b/travis/run_qas.sh index c5f24973b9..3b366ddc9d 100755 --- a/travis/run_qas.sh +++ b/travis/run_qas.sh @@ -167,7 +167,7 @@ fi if [[ ! $(grep -i mp2_input $TRAVIS_BUILD_DIR/src/stubs.F| awk '/mp2_input/') ]]; then if [[ ! $(grep -i ccsd_input $TRAVIS_BUILD_DIR/src/stubs.F| awk '/ccsd_input/') ]]; then cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ccsdt_w3pvdz ccsdt_ompt_w3pvdz - cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs n2_ccsd h2mp2 auh2o aump2 + cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs n2_ccsd h2mp2 grad_ozone auh2o aump2 fi fi if [[ ! $(grep -i pspw $TRAVIS_BUILD_DIR/src/stubs.F| awk '/pspw_input/') ]]; then From bf42d53dfa8cfd650a48f84fc7274779380770c1 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 5 Dec 2022 12:08:09 -0800 Subject: [PATCH 045/134] bug fix for commit 518b2b72b14fd73e46cb03964715b4d7125f3a46 --- src/mp2_grad/mp2_make_tot_dens.F | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/mp2_grad/mp2_make_tot_dens.F b/src/mp2_grad/mp2_make_tot_dens.F index 45fa16a229..c1f15fc28f 100644 --- a/src/mp2_grad/mp2_make_tot_dens.F +++ b/src/mp2_grad/mp2_make_tot_dens.F @@ -79,7 +79,7 @@ c check if distrib by columns $ ('mp2: insufficient memory : bug ', nmo, MA_ERR) do i=jlo,jhi - if(i.le.nob) then + if(i.le.noa) then call ga_get(g_p_ij_a,1,noa,i,i,dbl_mb(k_buf),noa) call ga_put(g_p_tot_a,1,noa,i,i,dbl_mb(k_buf),noa) else From ff1c7f973961e95afb1f751f783dc0dba2c636f4 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 6 Dec 2022 11:32:34 -0800 Subject: [PATCH 046/134] cleanup to address https://github.com/nwchemgit/nwchem/issues/698 --- .../lr_tddft_grad/tddft_grad_compute_g.F | 10 +-- .../lr_tddft_grad/tddft_grad_compute_p.F | 2 +- .../lr_tddft_grad/tddft_grad_compute_r.F | 76 +++++++++++++------ .../lr_tddft_grad/tddft_grad_compute_t.F | 2 +- .../lr_tddft_grad/tddft_grad_compute_w.F | 4 +- src/nwdft/lr_tddft_grad/tddft_grad_solve.F | 2 +- src/nwdft/lr_tddft_grad/tddft_gradient.F | 8 +- 7 files changed, 70 insertions(+), 34 deletions(-) diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F b/src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F index ec6fa43c42..bf6b74d0fb 100644 --- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F +++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F @@ -616,7 +616,7 @@ c call tddft_grad_compute_dao(ipol,nao,nocc,g_mo,g_d) c DEBUG c call ga_print(g_d) - if (tddft_grad_util_print('tddft grad g',print_debug)) then + if (util_print('tddft grad g',print_debug)) then if (oroot) write(LuOut,*)'DEBUG: '//pname//'D' call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) endif @@ -640,7 +640,7 @@ c enddo c DEBUG c call ga_print(g_p_ao) - if (tddft_grad_util_print('tddft grad g',print_debug)) then + if (util_print('tddft grad g',print_debug)) then if (oroot) write(LuOut,*)'DEBUG: '//pname//'P' c call tddft_grad_print_array(ipol,1,g_p_ao,dble(ipol)) call tddft_grad_print_array(ipol,1,g_d(3),dble(ipol)) @@ -798,7 +798,7 @@ c c Daniel (11-30-12): Print X+Y and X-Y in the AO basis c DEBUG c call ga_print(g_d(5)) - if (tddft_grad_util_print('tddft grad g',print_debug)) then + if (util_print('tddft grad g',print_debug)) then if (oroot) write(LuOut,*)'DEBUG: '//pname//'(X+Y)' call tddft_grad_print_array(ipol,1,g_d(5),dble(ipol)) endif @@ -818,7 +818,7 @@ c Daniel (11-30-12): Print W (note, this contains the ground state c density matrix contribution as well). c DEBUG c call ga_print(g_wp_ao) - if (tddft_grad_util_print('tddft grad g',print_debug)) then + if (util_print('tddft grad g',print_debug)) then if (oroot) write(LuOut,*)'DEBUG: '//pname//'W' call tddft_grad_print_array(1,1,g_wp_ao,dble(ipol)) endif @@ -1140,7 +1140,7 @@ c Daniel (4-8-13): Need conditional statement here for CAM functionals c c Print results if so required c - if (tddft_grad_util_print('tddft grad terms',print_high)) then + if (util_print('tddft grad terms',print_high)) then if (oroot) then write(LuOut,5)ir 5 format(' The Excited State Energy Gradient by Terms', diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_compute_p.F b/src/nwdft/lr_tddft_grad/tddft_grad_compute_p.F index 15aef30c36..efe230cc89 100644 --- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_p.F +++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_p.F @@ -102,7 +102,7 @@ c call nga_scale_patch(g_tp(ip),blo,bhi,0.5d0) enddo c - if (tddft_grad_util_print(pname,print_debug)) then + if (util_print(pname,print_debug)) then oroot = ga_nodeid().eq.0 if (oroot) write(LuOut,*)'DEBUG: '//pname//'P' call tddft_grad_print_array(ipol,nroots,g_tp,dble(ipol)) diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_compute_r.F b/src/nwdft/lr_tddft_grad/tddft_grad_compute_r.F index 14daed1c75..a2a80a1a41 100644 --- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_r.F +++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_r.F @@ -120,17 +120,21 @@ c c c Daniel (2-8-13): This is a local TDA variable, so that we don't need c to change the global tda variable. - logical tdaloc + logical tdaloc, tdaloc_rtdb + logical oprint + integer g_r_x(2),g_r_org(2) c double precision Exc(2) ! Exchange-correlation energy c pname="tddft_grad_compute_r: " iwhich = 0 ! call to tddft_nga_cont() + write(6,*) ' 0 tda ',tda c c 1. Do the T contributions c c 1.1. Create global array to hold Tuv c + oprint=util_print('tddft_grad_r',print_debug) idim(1) = nroot*ipol idim(2) = nao idim(3) = nao @@ -180,6 +184,7 @@ c fock_xc:triplet here for restricted triplet calculations to work. c call tddft_nga_cont(rtdb,ihdl_geom,ihdl_bfao,g_tuv,g_apbt,g_ambt, +nao,ipol,tol2e,tda,oskel,kfac,lhashf,.false.,nroot,iwhich,lhascd) + write(6,*) ' 2 tda ',tda c Daniel (2-26-13): Reset fock_xc:triplet here for restricted triplet c calculations to work. if (otriplet) then @@ -217,11 +222,11 @@ c c c 1. Done T contributions cDEBUG -c if (tddft_grad_util_print('tddft grad r',print_debug)) then -c oroot = ga_nodeid().eq.0 -c if (oroot) write(LuOut,*)'DEBUG A: tddft_grad_comp_r: R' -c call tddft_grad_print_array(ipol,nroot,g_r,dble(ipol)) -c endif + if (oprint) then + oroot = ga_nodeid().eq.0 + if (oroot) write(LuOut,*)'DEBUG A: tddft_grad_comp_r: R_T' + call tddft_grad_print_array(ipol,nroot,g_r,dble(ipol)) + endif cDEBUG c c 2. Do the (X+Y) and (X-Y) contributions @@ -304,6 +309,8 @@ c the global one. tdaloc = .false. ! For TDDFT calculations endif endif + if (rtdb_get(rtdb,'tddft:tdaloc',mt_log,1,tdaloc_rtdb)) + + tdaloc=tdaloc_rtdb call tddft_nga_cont(rtdb,ihdl_geom,ihdl_bfao,g_x,g_apbx,g_ambx, +nao,ipol,tol2e,tdaloc,oskel,kfac,lhashf,otriplet,nroot,iwhich, +lhascd) @@ -349,6 +356,21 @@ c 2.10 Transform (A+B)(X+Y) to MO basis occupied-occupied block only c call tddft_grad_trans_ao2mo(ipol,nao,nfc,naoc,nocc,nav,nfv, + nroot,1.0d0,0.0d0,"ij",g_mo,g_apbx,g_hij,"ij") + if(oprint)then +c extra ga to keep track of X + if (.not. ga_duplicate(g_r(1), g_r_x(1), 'gtmp2')) + c call errquit('tdgcr: gadupl failed',0,0) + call ga_zero(g_r_x(1)) + g_r_org(1)=g_r(1) + g_r(1)=g_r_x(1) + if(ipol.eq.2) then + if (.not. ga_duplicate(g_r(2), g_r_x(2), 'gtmp2')) + c call errquit('tdgcr: gadupl failed',0,0) + call ga_zero(g_r_x(2)) + g_r_org(2)=g_r(2) + g_r(2)=g_r_x(2) + endif + endif c c 2.11 Add -sum_j (X+Y)ja [(A+B)(X+Y)ji] to Ria c @@ -546,11 +568,21 @@ c c 2. Done (X+Y) and (X-Y) contributions c cDEBUG -c if (tddft_grad_util_print('tddft grad r',print_debug)) then -c oroot = ga_nodeid().eq.0 -c if (oroot) write(LuOut,*)'DEBUG B: tddft_grad_comp_r: R' -c call tddft_grad_print_array(ipol,nroot,g_r,dble(ipol)) -c endif + if (oprint) then + oroot = ga_nodeid().eq.0 + if (oroot) write(LuOut,*)'DEBUG B: tddft_grad_comp_r: R_x' + call tddft_grad_print_array(ipol,nroot,g_r_x,dble(ipol)) + call ga_add(1d0,g_r_x(1),1d0,g_r_org(1),g_r_org(1)) + g_r(1)=g_r_org(1) + if (.not.ga_destroy(g_r_x(1))) + + call errquit(pname//'failed to destroy grx',1,GA_ERR) + if(ipol.eq.2) then + call ga_add(1d0,g_r_x(2),1d0,g_r_org(2),g_r_org(2)) + g_r(2)=g_r_org(2) + if (.not.ga_destroy(g_r_x(2))) + + call errquit(pname//'failed to destroy grx',2,GA_ERR) + endif + endif cDEBUG c c 3. Do the Gxc contributions @@ -664,14 +696,14 @@ c enddo call ga_sync() cDEBUG -c if (tddft_grad_util_print('tddft grad r',print_debug)) then -c oroot = ga_nodeid().eq.0 -c if (oroot) write(LuOut,*)'DEBUG C: tddft_grad_comp_r: den' -c call tddft_grad_print_array(ipol,nroot,int_mb(k_den2), -c + dble(ipol)) -c call tddft_grad_print_array(ipol,nroot,int_mb(k_den2+1), -c + dble(ipol)) -c endif + if (oprint) then + oroot = ga_nodeid().eq.0 + if (oroot) write(LuOut,*)'DEBUG C: tddft_grad_comp_r: den' + call tddft_grad_print_array(ipol,nroot,int_mb(k_den2), + + dble(ipol)) + call tddft_grad_print_array(ipol,nroot,int_mb(k_den2+1), + + dble(ipol)) + endif cDEBUG c Daniel (1-10-13): For a single restricted root ngxc = 1 and there are 2 c density matrices fed to fock_xc, the GS density matrix D and the @@ -689,7 +721,7 @@ c fock_xc. + int_mb(k_gxc), Exc, ipol, .false.) call ga_sync() c DEBUG - if (tddft_grad_util_print('tddft grad r',print_debug)) then + if (oprint) then oroot = ga_nodeid().eq.0 if (oroot) write(LuOut,*)'DEBUG: '//pname//'gxc' call tddft_grad_print_array(ipol,nroot,int_mb(k_gxc), @@ -734,9 +766,9 @@ c endif ! xc_gotxc() c c Debug print - if (tddft_grad_util_print('tddft grad r',print_debug)) then + if (oprint) then oroot = ga_nodeid().eq.0 - if (oroot) write(LuOut,*)'DEBUG: '//pname//'R' + if (oroot) write(LuOut,*)'DEBUG: '//pname//'R_all' call tddft_grad_print_array(ipol,nroot,g_r,dble(ipol)) endif c diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_compute_t.F b/src/nwdft/lr_tddft_grad/tddft_grad_compute_t.F index 756a133b92..e89ebd5dee 100644 --- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_t.F +++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_t.F @@ -147,7 +147,7 @@ c (X-Y)ias(X-Y)ibs c enddo ! ip = 1, ipol c - if (tddft_grad_util_print('tddft grad t',print_debug)) then + if (util_print('tddft grad t',print_debug)) then oroot = ga_nodeid().eq.0 if (oroot) write(LuOut,*)'DEBUG: '//pname//'T' call tddft_grad_print_array(ipol,nroot,g_tp,dble(ipol)) diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F b/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F index c411e13e82..b43f014203 100644 --- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F +++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F @@ -599,7 +599,7 @@ c Daniel (2-12-13): We need to set triplet here for fock_xc. + int_mb(k_gxc), Exc, ipol, .false.) call ga_sync() c DEBUG - if (tddft_grad_util_print('tddft grad w',print_debug)) then + if (util_print('tddft grad w',print_debug)) then oroot = ga_nodeid().eq.0 if (oroot) write(LuOut,*)'DEBUG: '//pname//'gxc' call tddft_grad_print_array(ipol,nroots,int_mb(k_gxc), @@ -1190,7 +1190,7 @@ c enddo call ga_sync() c - if (tddft_grad_util_print('tddft grad w',print_debug)) then + if (util_print('tddft grad w',print_debug)) then oroot = ga_nodeid().eq.0 if (oroot) write(LuOut,*)'DEBUG: '//pname//'W' call tddft_grad_print_array(ipol,nroots,g_w,dble(ipol)) diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_solve.F b/src/nwdft/lr_tddft_grad/tddft_grad_solve.F index 258d8c8b78..9313f66715 100644 --- a/src/nwdft/lr_tddft_grad/tddft_grad_solve.F +++ b/src/nwdft/lr_tddft_grad/tddft_grad_solve.F @@ -254,7 +254,7 @@ c if (.not.ga_destroy(g_x)) + call errquit(pname//'failed to destroy g_x',0, GA_ERR) c - if (tddft_grad_util_print('tddft grad z',print_debug)) then + if (util_print('tddft grad z',print_debug)) then if (oroot) write(LuOut,*)'DEBUG: '//pname//'Z' call tddft_grad_print_array(ipol,nroots,g_z,dble(ipol)) endif diff --git a/src/nwdft/lr_tddft_grad/tddft_gradient.F b/src/nwdft/lr_tddft_grad/tddft_gradient.F index 928688ab70..2794d8211b 100644 --- a/src/nwdft/lr_tddft_grad/tddft_gradient.F +++ b/src/nwdft/lr_tddft_grad/tddft_gradient.F @@ -168,6 +168,9 @@ c Get the start times c c Init pstat call dft_pstat_init(rtdb) +c + call util_print_push + call util_print_rtdb_load(rtdb,'tddft') c c Print header if (oroot) call tddft_grad_print_header(luout) @@ -225,7 +228,7 @@ c Print calculation information c c Print start times if (oroot) then - if (tddft_grad_util_print('tddft grad time',print_default)) then + if (util_print('tddft grad time',print_default)) then write(luout,*) write(luout,"(' Start at time cpu:',f11.1,'s wall:',f11.1, + 's')")-tddft_grad_cpu,-tddft_grad_wall @@ -435,7 +438,7 @@ c Print end times and wrap up tddft_grad_cpu = tddft_grad_cpu + util_cpusec() tddft_grad_wall = tddft_grad_wall + util_wallsec() if (oroot) then - if (tddft_grad_util_print('tddft grad time',print_default)) then + if (util_print('tddft grad time',print_default)) then write(LuOut,*) write(LuOut,"(' TDDFT Gradient time cpu:',f11.1,'s wall:', + f11.1,'s')")tddft_grad_cpu,tddft_grad_wall @@ -496,6 +499,7 @@ c c <-- MN solvation models c call dft_pstat_print + call util_print_pop return end c $Id$ From 6ec303d600682bdf7c99dce5ee77c8df009fdb0d Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 6 Dec 2022 11:54:14 -0800 Subject: [PATCH 047/134] cleanup to address https://github.com/nwchemgit/nwchem/issues/698 --- src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F | 4 +++- src/nwdft/lr_tddft_grad/tddft_grad_solve.F | 16 ++++++++++++++-- 2 files changed, 17 insertions(+), 3 deletions(-) diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F b/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F index b43f014203..05ed99eaf6 100644 --- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F +++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F @@ -141,7 +141,7 @@ c parameter (oskel=.false.) double precision Exc(2) ! Exchange-correlation energy c - logical tdaloc + logical tdaloc, tdaloc_rtdb logical doitw,doitz logical doitxpy1,doitxpy2 logical doitxmy1,doitxmy2 @@ -769,6 +769,8 @@ c the global one. tdaloc = .false. ! For TDDFT (pure) calculations endif endif + if (rtdb_get(rtdb,'tddft:tdaloc',mt_log,1,tdaloc_rtdb)) + + tdaloc=tdaloc_rtdb call tddft_nga_cont(rtdb,ihdl_geom,ihdl_bfao,g_x,g_apbx,g_ambx, + nao,ipol,tol2e,tdaloc,oskel,kfac,lhashf,otriplet,nroots,iwhich, + lhascd) diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_solve.F b/src/nwdft/lr_tddft_grad/tddft_grad_solve.F index 9313f66715..9e0434b880 100644 --- a/src/nwdft/lr_tddft_grad/tddft_grad_solve.F +++ b/src/nwdft/lr_tddft_grad/tddft_grad_solve.F @@ -60,7 +60,6 @@ c c logical odiff,oprint parameter (odiff=.true.) - parameter (oprint=.true.) c c Input: c @@ -124,9 +123,12 @@ c logical oroot c character*32 pname - logical tdaloc + logical tdaloc, tdaloc_rtdb + logical oprint_debug c pname= "tddft_grad_solve: " + oprint=util_print('tddft_grad_solve',print_medium) + oprint_debug=util_print('tddft_grad_solvecphf',print_debug) c c Initialize the common block for tddft_grad_solve_product and c tddft_grad_solve_precond @@ -153,6 +155,8 @@ c tdaloc = .false. ! For TDDFT calculations endif endif + if (rtdb_get(rtdb,'tddft:tdaloc',mt_log,1,tdaloc_rtdb)) + + tdaloc=tdaloc_rtdb c End test tdg_tol2e = tol2e tdg_kfac = kfac @@ -224,6 +228,14 @@ c call ga_copy(g_b,g_x) call tddft_grad_solve_precond(g_x,0.0d0) endif + if(oprint_debug) then + if(oroot) write(luout,*) ' LHS' + call util_flush(luout) + call ga_print(g_x) + if(oroot) write(luout,*) ' RHS' + call util_flush(luout) + call ga_print(g_b) + endif c call ga_lkain(rtdb,g_x,g_b,tddft_grad_solve_product, + tddft_grad_solve_precond,solve_thresh, From 535d271ae47259727fa56ac50ad42921cb8907c4 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 6 Dec 2022 12:07:36 -0800 Subject: [PATCH 048/134] reproducer for https://github.com/nwchemgit/nwchem/issues/698 --- .../tddftgrad_h2o_cis_lda.nw | 30 + .../tddftgrad_h2o_cis_lda.out | 4429 +++++++++++++++++ 2 files changed, 4459 insertions(+) create mode 100644 QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.nw create mode 100644 QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.out diff --git a/QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.nw b/QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.nw new file mode 100644 index 0000000000..6d7128649e --- /dev/null +++ b/QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.nw @@ -0,0 +1,30 @@ +echo +title h2o +start h2o +geometry units bohr +symmetry c1 + H -1.57866004 0.0 0.40931277 + O 0.00000000 0.0 -0.81862553 + H 1.57866004 0.0 0.40931277 +end +basis "ao basis" + * library 6-31G +end +dft + xc slater 1.0 pw91lda 1.0 +# xc slater 1.0 pw91lda 1.0 hfexch 1d-8 +end +tddft + cis + nroots 10 + algorithm 1 + notriplet + civecs + grad + root 1 + end +end +set tddft:tdaloc .false. +task tddft gradient +task tddft gradient numerical + diff --git a/QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.out b/QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.out new file mode 100644 index 0000000000..c8e8edfcca --- /dev/null +++ b/QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.out @@ -0,0 +1,4429 @@ + argument 1 = /data/edo/nwchem/nwchem-tddftgrad-dbg/QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.nw + + + +============================== echo of input deck ============================== +echo +title h2o +start h2o +geometry units bohr +symmetry c1 + H -1.57866004 0.0 0.40931277 + O 0.00000000 0.0 -0.81862553 + H 1.57866004 0.0 0.40931277 +end +basis "ao basis" + * library 6-31G +end +dft + xc slater 1.0 pw91lda 1.0 +# xc slater 1.0 pw91lda 1.0 hfexch 1d-8 +end +tddft + cis + nroots 10 + algorithm 1 + notriplet + civecs + grad + root 1 + end +end +set tddft:tdaloc .false. +task tddft gradient +task tddft gradient numerical + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = durian + program = /data/edo/nwchem/nwchem-tddftgrad-dbg/bin/LINUX64/nwchem + date = Tue Dec 6 12:04:06 2022 + + compiled = Tue_Dec_06_11:52:20_2022 + source = /data/edo/nwchem/nwchem-tddftgrad-dbg + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-136-g0e402b11e2 + ga revision = 5.8.0 + use scalapack = T + input = /data/edo/nwchem/nwchem-tddftgrad-dbg/QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.nw + prefix = h2o. + data base = ./h2o.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + h2o + --- + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 H 1.0000 -1.57866004 0.00000000 0.98235064 + 2 O 8.0000 0.00000000 0.00000000 -0.24558766 + 3 H 1.0000 1.57866004 0.00000000 0.98235064 + + Atomic Mass + ----------- + + H 1.007825 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 8.3167243120 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.05835 + 2 Stretch 2 3 1.05835 + 3 Bend 1 2 3 104.24589 + + + XYZ format geometry + ------------------- + 3 + geometry + H -0.83539098 0.00000000 0.51983761 + O 0.00000000 0.00000000 -0.12995940 + H 0.83539098 0.00000000 0.51983761 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 O | 1 H | 2.00000 | 2.00000 + 3 H | 2 O | 2.00000 | 2.00000 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 1 H | 2 O | 3 H | 104.25 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31G on all atoms + + + tddft_input: filename not found; default name will be used + + NWChem DFT Module + ----------------- + + + h2o + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31G 2 2 2s + O 6-31G 5 9 3s2p + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31G 2 2 2s + O 6-31G 5 9 3s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 13 + number of shells: 9 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + H 0.35 45 6.0 434 + O 0.60 49 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.75081731 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.730161 + 1-e energy = -120.289499 + 2-e energy = 36.242614 + HOMO = -0.441850 + LUMO = 0.082555 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./h2o.movecs + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 12 + Stack Space remaining (MW): 26.21 26214172 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -75.7663133887 -8.41D+01 8.56D-02 4.31D-01 0.4 + d= 0,ls=0.0,diis 2 -75.6820366292 8.43D-02 5.66D-02 1.24D+00 0.5 + d= 0,ls=0.0,diis 3 -75.8078460575 -1.26D-01 4.80D-03 2.41D-02 0.5 + d= 0,ls=0.0,diis 4 -75.8100248849 -2.18D-03 1.13D-03 2.55D-04 0.6 + d= 0,ls=0.0,diis 5 -75.8100622056 -3.73D-05 2.51D-05 5.32D-07 0.7 + d= 0,ls=0.0,diis 6 -75.8100622652 -5.97D-08 3.15D-06 8.22D-09 0.8 + + + Total DFT energy = -75.810062265248 + One electron energy = -121.418277627617 + Coulomb energy = 45.980888359731 + Exchange-Corr. energy = -8.689397309328 + Nuclear repulsion energy = 8.316724311966 + + Numeric. integr. density = 10.000001550818 + + Total iterative time = 0.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.860639D+01 + MO Center= -6.6D-13, 2.1D-12, -1.3D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994185 2 O s 4 0.032919 2 O s + + Vector 2 Occ=2.000000D+00 E=-8.810217D-01 + MO Center= -3.2D-09, -2.1D-10, 9.7D-02, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.482549 2 O s 4 0.456977 2 O s + 3 -0.211976 2 O s 7 0.150030 2 O pz + 1 0.128133 1 H s 12 0.128133 3 H s + 11 0.082798 2 O pz + + Vector 3 Occ=2.000000D+00 E=-4.438681D-01 + MO Center= 2.1D-09, -3.5D-19, 1.2D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.510097 2 O px 9 0.258005 2 O px + 1 -0.244307 1 H s 12 0.244307 3 H s + 2 -0.172157 1 H s 13 0.172157 3 H s + + Vector 4 Occ=2.000000D+00 E=-2.958216D-01 + MO Center= -2.0D-09, -7.3D-11, -2.1D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.530427 2 O pz 8 -0.377794 2 O s + 11 0.368887 2 O pz 4 -0.201639 2 O s + 1 0.143536 1 H s 12 0.143536 3 H s + 2 0.136826 1 H s 13 0.136826 3 H s + 3 0.093415 2 O s + + Vector 5 Occ=2.000000D+00 E=-2.235758D-01 + MO Center= 7.5D-20, 2.2D-10, -1.3D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.643348 2 O py 10 0.508135 2 O py + + Vector 6 Occ=0.000000D+00 E= 8.536024D-04 + MO Center= -1.6D-08, 1.0D-10, 5.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.888455 2 O s 2 0.828538 1 H s + 13 0.828538 3 H s 11 -0.439381 2 O pz + 7 -0.350845 2 O pz 4 -0.169149 2 O s + 1 0.138253 1 H s 12 0.138253 3 H s + 3 0.086245 2 O s + + Vector 7 Occ=0.000000D+00 E= 8.013398D-02 + MO Center= 1.9D-08, 2.3D-19, 5.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.054850 1 H s 13 -1.054850 3 H s + 9 0.674570 2 O px 5 0.469695 2 O px + 1 0.149792 1 H s 12 -0.149792 3 H s + + Vector 8 Occ=0.000000D+00 E= 7.425580D-01 + MO Center= -3.5D-06, -1.0D-16, 4.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.951996 1 H s 13 0.951993 3 H s + 1 0.926170 1 H s 12 -0.926167 3 H s + 5 0.284992 2 O px 9 0.054110 2 O px + + Vector 9 Occ=0.000000D+00 E= 7.432135D-01 + MO Center= 3.5D-06, -3.5D-10, 4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.771955 1 H s 12 0.771959 3 H s + 2 -0.718452 1 H s 13 -0.718456 3 H s + 7 -0.608857 2 O pz 8 0.449672 2 O s + 11 0.389072 2 O pz 4 -0.215105 2 O s + 3 0.031810 2 O s + + Vector 10 Occ=0.000000D+00 E= 8.285773D-01 + MO Center= -2.8D-19, 1.0D-09, -1.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.038193 2 O py 6 0.960286 2 O py + + Vector 11 Occ=0.000000D+00 E= 9.017555D-01 + MO Center= -2.3D-09, -4.3D-10, -2.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.093874 2 O pz 7 -0.724609 2 O pz + 1 -0.504748 1 H s 12 -0.504748 3 H s + 4 0.493594 2 O s 8 -0.286775 2 O s + 2 0.156704 1 H s 13 0.156704 3 H s + 3 -0.069369 2 O s + + Vector 12 Occ=0.000000D+00 E= 9.898576D-01 + MO Center= 2.7D-09, -1.0D-19, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.644743 2 O px 5 -0.933147 2 O px + 2 0.641030 1 H s 13 -0.641030 3 H s + 1 0.215155 1 H s 12 -0.215155 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.343398D+00 + MO Center= 1.4D-09, -2.7D-10, 2.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.453878 2 O s 4 -1.626617 2 O s + 11 0.826838 2 O pz 2 -0.499992 1 H s + 13 -0.499992 3 H s 1 -0.456712 1 H s + 12 -0.456712 3 H s 7 -0.232834 2 O pz + 3 0.063578 2 O s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.10816307 + + moments of inertia (a.u.) + ------------------ + 2.699123758470 0.000000000000 0.000000000000 + 0.000000000000 7.722461223974 0.000000000000 + 0.000000000000 0.000000000000 5.023337465503 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.975862 0.487931 0.487931 0.000000 + + 2 2 0 0 -3.123223 -4.053779 -4.053779 4.984335 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -5.535882 -2.767941 -2.767941 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.620653 -3.516593 -3.516593 2.412532 + + NWChem TDDFT Module + ------------------- + + + h2o + + + General Information + ------------------- + No. of orbitals : 26 + Alpha orbitals : 13 + Beta orbitals : 13 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 13 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 10 + Max subspacesize : 6000 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Incore multiple tensor contraction + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 52428631 doubles + Available MA space size is 18873036 doubles + Length of a trial vector is 40 + Estimated peak GA usage is 734427 doubles + Estimated peak MA usage is 51000 doubles + + 10 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 a -0.224 0.001 6.107 + 2 1 4 6 a -0.296 0.001 8.073 + 3 1 5 7 a -0.224 0.080 8.264 + 4 1 4 7 a -0.296 0.080 10.230 + 5 1 3 6 a -0.444 0.001 12.101 + 6 1 3 7 a -0.444 0.080 14.259 + 7 1 2 6 a -0.881 0.001 23.997 + 8 1 2 7 a -0.881 0.080 26.154 + 9 1 5 8 a -0.224 0.743 26.290 + 10 1 5 9 a -0.224 0.743 26.308 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 10 0 0.30E+00 0.10+100 0.3 + 2 20 2 0.44E-01 0.56E-01 0.3 + 3 28 6 0.43E-02 0.31E-02 0.3 + 4 32 10 0.47E-04 0.15E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -75.810062265248 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 0.241681706 a.u. 6.5765 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.20037 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ -0.01014 ZZ -0.00000 + Dipole Oscillator Strength 0.0064686596 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000002379 + Total Oscillator Strength 0.0064688975 + + Occ. 5 a --- Virt. 6 a 0.99962 + ---------------------------------------------------------------------------- + Root 2 singlet a 0.314736921 a.u. 8.5644 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY -0.14105 XZ -0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000033 + Magnetic Dipole 0.0000005070 + Total Oscillator Strength 0.0000005103 + + Occ. 5 a --- Virt. 7 a -0.99991 + ---------------------------------------------------------------------------- + Root 3 singlet a 0.331994623 a.u. 9.0340 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z 0.70269 + Transition Moments XX 0.88144 XY 0.00000 XZ -0.00000 + Transition Moments YY 0.14521 YZ -0.00000 ZZ 0.41085 + Dipole Oscillator Strength 0.1092873630 + Electric Quadrupole 0.0000000271 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.1092873900 + + Occ. 3 a --- Virt. 7 a -0.19118 + Occ. 4 a --- Virt. 6 a -0.97816 + ---------------------------------------------------------------------------- + Root 4 singlet a 0.411316870 a.u. 11.1925 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.49325 Y -0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -0.47403 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0667132095 + Electric Quadrupole 0.0000000833 + Magnetic Dipole 0.0000009130 + Total Oscillator Strength 0.0667142058 + + Occ. 3 a --- Virt. 6 a -0.34044 + Occ. 4 a --- Virt. 7 a -0.93755 + ---------------------------------------------------------------------------- + Root 5 singlet a 0.491189233 a.u. 13.3659 eV + ---------------------------------------------------------------------------- + Transition Moments X 1.40633 Y -0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 1.27554 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.6476337983 + Electric Quadrupole 0.0000010267 + Magnetic Dipole 0.0000000154 + Total Oscillator Strength 0.6476348404 + + Occ. 3 a --- Virt. 6 a -0.93580 + Occ. 3 a --- Virt. 9 a 0.07147 + Occ. 4 a --- Virt. 7 a 0.33492 + Occ. 4 a --- Virt. 8 a -0.07297 + ---------------------------------------------------------------------------- + Root 6 singlet a 0.624339552 a.u. 16.9892 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z -0.95699 + Transition Moments XX -2.34300 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.15366 YZ -0.00000 ZZ -0.78398 + Dipole Oscillator Strength 0.3811919616 + Electric Quadrupole 0.0000016461 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.3811936077 + + Occ. 2 a --- Virt. 6 a -0.15035 + Occ. 3 a --- Virt. 7 a -0.94551 + Occ. 3 a --- Virt. 8 a 0.10141 + Occ. 3 a --- Virt. 12 a -0.05136 + Occ. 4 a --- Virt. 6 a 0.16157 + Occ. 4 a --- Virt. 9 a -0.11220 + Occ. 4 a --- Virt. 11 a -0.08166 + Occ. 5 a --- Virt. 10 a 0.15273 + ---------------------------------------------------------------------------- + Root 7 singlet a 0.943071395 a.u. 25.6623 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.22714 + Transition Moments XX -1.15348 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.13007 YZ -0.00000 ZZ -0.66696 + Dipole Oscillator Strength 0.0324376899 + Electric Quadrupole 0.0000018755 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0324395654 + + Occ. 2 a --- Virt. 6 a 0.94344 + Occ. 2 a --- Virt. 9 a -0.05696 + Occ. 3 a --- Virt. 7 a -0.07540 + Occ. 3 a --- Virt. 12 a -0.05358 + Occ. 4 a --- Virt. 9 a -0.14467 + Occ. 5 a --- Virt. 10 a 0.27420 + ---------------------------------------------------------------------------- + Root 8 singlet a 0.969506859 a.u. 26.3816 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY -0.45903 XZ -0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000010225 + Magnetic Dipole 0.0000006322 + Total Oscillator Strength 0.0000016547 + + Occ. 5 a --- Virt. 8 a 0.99985 + ---------------------------------------------------------------------------- + Root 9 singlet a 0.981134725 a.u. 26.6980 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.38593 Z 0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.10237 ZZ 0.00000 + Dipole Oscillator Strength 0.0974206402 + Electric Quadrupole 0.0000000527 + Magnetic Dipole 0.0000004408 + Total Oscillator Strength 0.0974211337 + + Occ. 5 a --- Virt. 9 a -0.99902 + ---------------------------------------------------------------------------- + Root 10 singlet a 1.005476271 a.u. 27.3604 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.25024 Y 0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.65939 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0419740636 + Electric Quadrupole 0.0000023536 + Magnetic Dipole 0.0000005774 + Total Oscillator Strength 0.0419769946 + + Occ. 2 a --- Virt. 7 a -0.96189 + Occ. 3 a --- Virt. 9 a -0.08078 + Occ. 4 a --- Virt. 8 a -0.24987 + + Target root = 1 + Target symmetry = none + Ground state energy = -75.810062265248 + Excitation energy = 0.241681706322 + Excited state energy = -75.568380558926 + + stored tddft:energy -75.568380558925895 + fn_civecs: ./h2o.civecs_singlet + + CI vectors are stored in ./h2o.civecs_singlet + + + NWChem TDDFT Gradient Module + ---------------------------- + + + ./h2o.civecs_singlet + h2o + + + Calculated gradients of: + Number of Singlet roots 1 + Singlet roots 1 + + Start at time cpu: 2.0s wall: 2.2s + + nroot: 1 +TDDFT Energy Check( 1) = 0.24168170632159 + 0 tda T + 2 tda T + + +Iterative solution of linear equations + No. of variables 40 + No. of equations 1 + Maximum subspace 40 + Iterations 250 + Convergence 1.0D-04 + Start time 2.4 + + + iter nsub residual time + ---- ------ -------- --------- + 1 1 1.03D+00 2.4 + 2 2 1.21D-02 2.5 + 3 3 3.29D-03 2.6 + 4 4 3.50D-05 2.6 + + Multipole analysis of the density + --------------------------------- + + L x y z total + - - - - ----- + 0 0 0 0 -0.000000 + + 1 1 0 0 0.000000 + 1 0 1 0 0.000000 + 1 0 0 1 0.038360 + + 2 2 0 0 -6.310456 + 2 1 1 0 0.000000 + 2 1 0 1 0.000000 + 2 0 2 0 -5.370365 + 2 0 1 1 -0.000000 + 2 0 0 2 -6.663319 + + + No. of electrons (tr(P*S)): 0.1000000E+02 + + + + Root 1 + + TDDFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H -1.578660 0.000000 0.982351 0.044801 -0.000000 -0.024741 + 2 O 0.000000 0.000000 -0.245588 0.000000 0.000000 0.049482 + 3 H 1.578660 0.000000 0.982351 -0.044801 -0.000000 -0.024741 + + TDDFT Gradient time cpu: 0.8s wall: 0.8s + + Task times cpu: 2.6s wall: 2.8s + + + NWChem Input Module + ------------------- + + + NWChem Numerical Gradients Module + --------------------------------- + + + No. of totally-symmetric internal modes = 3 + + + NWChem DFT Module + ----------------- + + + h2o + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31G 2 2 2s + O 6-31G 5 9 3s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 13 + number of shells: 9 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + H 0.35 45 6.0 434 + O 0.60 49 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +h2o + + Time after variat. SCF: 3.0 + Time prior to 1st pass: 3.0 + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 12 + Stack Space remaining (MW): 26.21 26213964 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -75.8100622660 -8.41D+01 1.42D-06 1.32D-10 3.1 + d= 0,ls=0.0,diis 2 -75.8100622660 4.32D-11 9.00D-07 5.99D-10 3.2 + + + Total DFT energy = -75.810062265953 + One electron energy = -121.418518999598 + Coulomb energy = 45.981161925587 + Exchange-Corr. energy = -8.689429503909 + Nuclear repulsion energy = 8.316724311966 + + Numeric. integr. density = 10.000001550791 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.860640D+01 + MO Center= 9.7D-13, 2.3D-12, -1.3D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994185 2 O s 4 0.032919 2 O s + + Vector 2 Occ=2.000000D+00 E=-8.810238D-01 + MO Center= 4.5D-10, -6.1D-10, 9.7D-02, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.482549 2 O s 4 0.456978 2 O s + 3 -0.211976 2 O s 7 0.150031 2 O pz + 1 0.128133 1 H s 12 0.128133 3 H s + 11 0.082798 2 O pz + + Vector 3 Occ=2.000000D+00 E=-4.438697D-01 + MO Center= 2.6D-10, 7.5D-20, 1.2D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.510098 2 O px 9 0.258005 2 O px + 1 -0.244307 1 H s 12 0.244307 3 H s + 2 -0.172156 1 H s 13 0.172156 3 H s + + Vector 4 Occ=2.000000D+00 E=-2.958233D-01 + MO Center= 1.7D-10, -6.2D-10, -2.1D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.530428 2 O pz 8 -0.377793 2 O s + 11 0.368888 2 O pz 4 -0.201639 2 O s + 1 0.143535 1 H s 12 0.143535 3 H s + 2 0.136824 1 H s 13 0.136824 3 H s + 3 0.093415 2 O s + + Vector 5 Occ=2.000000D+00 E=-2.235778D-01 + MO Center= 1.0D-19, 1.3D-09, -1.3D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.643348 2 O py 10 0.508135 2 O py + + Vector 6 Occ=0.000000D+00 E= 8.524285D-04 + MO Center= 6.0D-09, -2.6D-11, 5.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.888454 2 O s 2 0.828538 1 H s + 13 0.828538 3 H s 11 -0.439380 2 O pz + 7 -0.350845 2 O pz 4 -0.169150 2 O s + 1 0.138253 1 H s 12 0.138253 3 H s + 3 0.086245 2 O s + + Vector 7 Occ=0.000000D+00 E= 8.013290D-02 + MO Center= -6.7D-09, -4.3D-20, 5.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.054850 1 H s 13 -1.054850 3 H s + 9 0.674569 2 O px 5 0.469695 2 O px + 1 0.149792 1 H s 12 -0.149792 3 H s + + Vector 8 Occ=0.000000D+00 E= 7.425571D-01 + MO Center= 1.3D-06, 4.8D-17, 4.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.951994 1 H s 13 0.951995 3 H s + 1 0.926168 1 H s 12 -0.926169 3 H s + 5 0.284992 2 O px 9 0.054109 2 O px + + Vector 9 Occ=0.000000D+00 E= 7.432124D-01 + MO Center= -1.3D-06, -1.7D-10, 4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.771957 1 H s 12 0.771955 3 H s + 2 -0.718455 1 H s 13 -0.718453 3 H s + 7 -0.608859 2 O pz 8 0.449673 2 O s + 11 0.389075 2 O pz 4 -0.215105 2 O s + 3 0.031810 2 O s + + Vector 10 Occ=0.000000D+00 E= 8.285758D-01 + MO Center= -2.0D-19, 4.3D-10, -1.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.038193 2 O py 6 0.960286 2 O py + + Vector 11 Occ=0.000000D+00 E= 9.017542D-01 + MO Center= 3.0D-10, -2.6D-10, -2.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.093873 2 O pz 7 -0.724607 2 O pz + 1 -0.504750 1 H s 12 -0.504750 3 H s + 4 0.493595 2 O s 8 -0.286776 2 O s + 2 0.156706 1 H s 13 0.156706 3 H s + 3 -0.069369 2 O s + + Vector 12 Occ=0.000000D+00 E= 9.898562D-01 + MO Center= 1.9D-10, 8.8D-20, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.644743 2 O px 5 -0.933147 2 O px + 2 0.641030 1 H s 13 -0.641030 3 H s + 1 0.215155 1 H s 12 -0.215155 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.343396D+00 + MO Center= -6.5D-10, -4.8D-11, 2.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.453878 2 O s 4 -1.626617 2 O s + 11 0.826838 2 O pz 2 -0.499992 1 H s + 13 -0.499992 3 H s 1 -0.456713 1 H s + 12 -0.456713 3 H s 7 -0.232833 2 O pz + 3 0.063578 2 O s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.10816307 + + moments of inertia (a.u.) + ------------------ + 2.699123758470 0.000000000000 0.000000000000 + 0.000000000000 7.722461223974 0.000000000000 + 0.000000000000 0.000000000000 5.023337465503 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 0.975870 0.487935 0.487935 0.000000 + + 2 2 0 0 -3.123202 -4.053769 -4.053769 4.984335 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -5.535876 -2.767938 -2.767938 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.620643 -3.516587 -3.516587 2.412532 + + NWChem TDDFT Module + ------------------- + + + h2o + + + General Information + ------------------- + No. of orbitals : 26 + Alpha orbitals : 13 + Beta orbitals : 13 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 13 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 10 + Max subspacesize : 6000 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Incore multiple tensor contraction + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 52428631 doubles + Available MA space size is 18872828 doubles + Length of a trial vector is 40 + Estimated peak GA usage is 734427 doubles + Estimated peak MA usage is 51000 doubles + + 10 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 a -0.224 0.001 6.107 + 2 1 4 6 a -0.296 0.001 8.073 + 3 1 5 7 a -0.224 0.080 8.264 + 4 1 4 7 a -0.296 0.080 10.230 + 5 1 3 6 a -0.444 0.001 12.102 + 6 1 3 7 a -0.444 0.080 14.259 + 7 1 2 6 a -0.881 0.001 23.997 + 8 1 2 7 a -0.881 0.080 26.154 + 9 1 5 8 a -0.224 0.743 26.290 + 10 1 5 9 a -0.224 0.743 26.308 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 10 0 0.30E+00 0.10+100 0.3 + 2 20 2 0.44E-01 0.56E-01 0.3 + 3 28 6 0.43E-02 0.31E-02 0.3 + 4 32 10 0.47E-04 0.15E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -75.810062265953 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 0.241682476 a.u. 6.5765 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.20037 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ 0.01014 ZZ 0.00000 + Dipole Oscillator Strength 0.0064686739 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000002379 + Total Oscillator Strength 0.0064689119 + + Occ. 5 a --- Virt. 6 a -0.99962 + ---------------------------------------------------------------------------- + Root 2 singlet a 0.314737787 a.u. 8.5645 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY -0.14105 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000033 + Magnetic Dipole 0.0000005070 + Total Oscillator Strength 0.0000005103 + + Occ. 5 a --- Virt. 7 a -0.99991 + ---------------------------------------------------------------------------- + Root 3 singlet a 0.331994984 a.u. 9.0340 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.70269 + Transition Moments XX 0.88143 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.14521 YZ -0.00000 ZZ 0.41085 + Dipole Oscillator Strength 0.1092869142 + Electric Quadrupole 0.0000000271 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.1092869413 + + Occ. 3 a --- Virt. 7 a -0.19118 + Occ. 4 a --- Virt. 6 a -0.97816 + ---------------------------------------------------------------------------- + Root 4 singlet a 0.411317407 a.u. 11.1925 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.49324 Y 0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.47403 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0667125894 + Electric Quadrupole 0.0000000833 + Magnetic Dipole 0.0000009130 + Total Oscillator Strength 0.0667135856 + + Occ. 3 a --- Virt. 6 a 0.34044 + Occ. 4 a --- Virt. 7 a 0.93755 + ---------------------------------------------------------------------------- + Root 5 singlet a 0.491189525 a.u. 13.3660 eV + ---------------------------------------------------------------------------- + Transition Moments X -1.40632 Y 0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -1.27553 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.6476319326 + Electric Quadrupole 0.0000010267 + Magnetic Dipole 0.0000000154 + Total Oscillator Strength 0.6476329748 + + Occ. 3 a --- Virt. 6 a 0.93580 + Occ. 3 a --- Virt. 9 a -0.07147 + Occ. 4 a --- Virt. 7 a -0.33492 + Occ. 4 a --- Virt. 8 a 0.07297 + ---------------------------------------------------------------------------- + Root 6 singlet a 0.624339807 a.u. 16.9892 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z 0.95699 + Transition Moments XX 2.34299 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.15366 YZ -0.00000 ZZ 0.78398 + Dipole Oscillator Strength 0.3811905425 + Electric Quadrupole 0.0000016461 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.3811921886 + + Occ. 2 a --- Virt. 6 a 0.15035 + Occ. 3 a --- Virt. 7 a 0.94551 + Occ. 3 a --- Virt. 8 a -0.10141 + Occ. 3 a --- Virt. 12 a 0.05136 + Occ. 4 a --- Virt. 6 a -0.16157 + Occ. 4 a --- Virt. 9 a 0.11220 + Occ. 4 a --- Virt. 11 a 0.08166 + Occ. 5 a --- Virt. 10 a -0.15273 + ---------------------------------------------------------------------------- + Root 7 singlet a 0.943072147 a.u. 25.6623 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z -0.22714 + Transition Moments XX -1.15347 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.13007 YZ -0.00000 ZZ -0.66695 + Dipole Oscillator Strength 0.0324377971 + Electric Quadrupole 0.0000018755 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0324396726 + + Occ. 2 a --- Virt. 6 a 0.94344 + Occ. 2 a --- Virt. 9 a -0.05696 + Occ. 3 a --- Virt. 7 a -0.07540 + Occ. 3 a --- Virt. 12 a -0.05358 + Occ. 4 a --- Virt. 9 a -0.14467 + Occ. 5 a --- Virt. 10 a 0.27420 + ---------------------------------------------------------------------------- + Root 8 singlet a 0.969507956 a.u. 26.3817 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.45903 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000010225 + Magnetic Dipole 0.0000006322 + Total Oscillator Strength 0.0000016547 + + Occ. 5 a --- Virt. 8 a -0.99985 + ---------------------------------------------------------------------------- + Root 9 singlet a 0.981135485 a.u. 26.6981 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.38593 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.10237 ZZ 0.00000 + Dipole Oscillator Strength 0.0974203115 + Electric Quadrupole 0.0000000527 + Magnetic Dipole 0.0000004408 + Total Oscillator Strength 0.0974208050 + + Occ. 5 a --- Virt. 9 a 0.99902 + ---------------------------------------------------------------------------- + Root 10 singlet a 1.005477250 a.u. 27.3604 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.25024 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.65939 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0419742116 + Electric Quadrupole 0.0000023536 + Magnetic Dipole 0.0000005774 + Total Oscillator Strength 0.0419771426 + + Occ. 2 a --- Virt. 7 a -0.96189 + Occ. 3 a --- Virt. 9 a -0.08078 + Occ. 4 a --- Virt. 8 a -0.24987 + + Target root = 1 + Target symmetry = none + Ground state energy = -75.810062265953 + Excitation energy = 0.241682476158 + Excited state energy = -75.568379789795 + + stored tddft:energy -75.568379789795102 + fn_civecs: ./h2o.civecs_singlet + + CI vectors are stored in ./h2o.civecs_singlet + Reference energy -75.56837979 + + + Saving state for tddft with suffix numg + ./h2o.movecs + + Finite difference step 1.00000D-02 + Use five point formula F + + + NWChem DFT Module + ----------------- + + + h2o + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31G 2 2 2s + O 6-31G 5 9 3s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 13 + number of shells: 9 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + H 0.35 45 6.0 434 + O 0.60 49 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +h2o + + Time after variat. SCF: 4.6 + Time prior to 1st pass: 4.6 + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 12 + Stack Space remaining (MW): 26.21 26213964 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -75.8095900888 -8.41D+01 5.06D-04 4.30D-05 4.7 + d= 0,ls=0.0,diis 2 -75.8095949082 -4.82D-06 3.29D-04 2.18D-05 4.8 + d= 0,ls=0.0,diis 3 -75.8095952724 -3.64D-07 1.60D-04 1.78D-05 4.9 + d= 0,ls=0.0,diis 4 -75.8095969704 -1.70D-06 4.66D-06 3.60D-09 5.0 + d= 0,ls=0.0,diis 5 -75.8095969709 -5.43D-10 5.94D-07 6.24D-11 5.0 + + + Total DFT energy = -75.809596970935 + One electron energy = -121.381829739479 + Coulomb energy = 45.963449464301 + Exchange-Corr. energy = -8.687458745805 + Nuclear repulsion energy = 8.296242050049 + + Numeric. integr. density = 10.000001629710 + + Total iterative time = 0.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.860664D+01 + MO Center= -2.0D-03, 2.3D-16, -1.3D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994185 2 O s 4 0.032908 2 O s + + Vector 2 Occ=2.000000D+00 E=-8.799014D-01 + MO Center= -3.9D-03, 1.2D-13, 9.6D-02, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.483351 2 O s 4 0.457245 2 O s + 3 -0.212103 2 O s 7 0.149319 2 O pz + 1 0.128595 1 H s 12 0.126450 3 H s + 11 0.082683 2 O pz + + Vector 3 Occ=2.000000D+00 E=-4.433981D-01 + MO Center= 1.8D-03, 1.8D-17, 1.2D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.509705 2 O px 9 0.258362 2 O px + 1 -0.244178 1 H s 12 0.243748 3 H s + 13 0.172890 3 H s 2 -0.171951 1 H s + + Vector 4 Occ=2.000000D+00 E=-2.954495D-01 + MO Center= -1.1D-03, 1.0D-13, -2.1D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.530498 2 O pz 8 -0.376846 2 O s + 11 0.369173 2 O pz 4 -0.201174 2 O s + 1 0.143433 1 H s 12 0.143659 3 H s + 13 0.138037 3 H s 2 0.136919 1 H s + 3 0.093177 2 O s + + Vector 5 Occ=2.000000D+00 E=-2.233478D-01 + MO Center= -2.0D-03, -2.5D-13, -1.3D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.643386 2 O py 10 0.508094 2 O py + + Vector 6 Occ=0.000000D+00 E= 1.294254D-06 + MO Center= 2.1D-02, 2.1D-14, 5.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.884313 2 O s 13 0.836458 3 H s + 2 0.815871 1 H s 11 -0.438817 2 O pz + 7 -0.351360 2 O pz 4 -0.169181 2 O s + 12 0.142048 3 H s 1 0.136657 1 H s + 3 0.086188 2 O s + + Vector 7 Occ=0.000000D+00 E= 7.919916D-02 + MO Center= -2.5D-02, -5.6D-17, 5.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.064557 1 H s 13 -1.035648 3 H s + 9 0.673582 2 O px 5 0.470219 2 O px + 1 0.150877 1 H s 12 -0.149551 3 H s + + Vector 8 Occ=0.000000D+00 E= 7.401218D-01 + MO Center= 7.8D-01, -2.1D-14, 4.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.152908 3 H s 13 -1.131475 3 H s + 7 -0.502609 2 O pz 8 0.381460 2 O s + 11 0.322444 2 O pz 4 -0.180870 2 O s + 5 -0.158956 2 O px 1 0.142293 1 H s + 2 -0.078378 1 H s 3 0.026513 2 O s + + Vector 9 Occ=0.000000D+00 E= 7.434587D-01 + MO Center= -7.8D-01, -4.1D-14, 4.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.199138 1 H s 2 -1.190450 1 H s + 13 0.405384 3 H s 12 -0.349707 3 H s + 7 -0.332178 2 O pz 8 0.242658 2 O s + 5 0.241436 2 O px 11 0.208529 2 O pz + 4 -0.117024 2 O s 9 0.039522 2 O px + + Vector 10 Occ=0.000000D+00 E= 8.286712D-01 + MO Center= -2.0D-03, 6.1D-14, -1.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.038213 2 O py 6 0.960261 2 O py + + Vector 11 Occ=0.000000D+00 E= 9.012635D-01 + MO Center= 2.3D-03, 1.1D-14, -3.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.094303 2 O pz 7 -0.729517 2 O pz + 1 -0.502066 1 H s 12 -0.496256 3 H s + 4 0.490521 2 O s 8 -0.286188 2 O s + 13 0.158378 3 H s 2 0.149650 1 H s + 3 -0.068822 2 O s + + Vector 12 Occ=0.000000D+00 E= 9.903905D-01 + MO Center= -5.3D-03, -1.1D-17, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.644066 2 O px 5 -0.931767 2 O px + 2 0.637130 1 H s 13 -0.626804 3 H s + 12 -0.226293 3 H s 1 0.216996 1 H s + + Vector 13 Occ=0.000000D+00 E= 1.341988D+00 + MO Center= -2.3D-03, -3.3D-15, 2.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.446231 2 O s 4 -1.626407 2 O s + 11 0.821678 2 O pz 2 -0.503911 1 H s + 13 -0.491888 3 H s 1 -0.453007 1 H s + 12 -0.453563 3 H s 7 -0.233355 2 O pz + 3 0.063994 2 O s + + + center of mass + -------------- + x = -0.00311654 y = 0.00000000 z = -0.10817363 + + moments of inertia (a.u.) + ------------------ + 2.699211719706 0.000000000000 -0.017001730884 + 0.000000000000 7.761578804114 0.000000000000 + -0.017001730884 0.000000000000 5.062367084407 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.001262 0.013739 0.013739 -0.026217 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.974050 0.487069 0.487069 -0.000089 + + 2 2 0 0 -3.112404 -4.067764 -4.067764 5.023125 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.001377 -0.007139 -0.007139 0.015655 + 2 0 2 0 -5.539757 -2.769878 -2.769878 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.624940 -3.518776 -3.518776 2.412611 + + NWChem TDDFT Module + ------------------- + + + h2o + + + General Information + ------------------- + No. of orbitals : 26 + Alpha orbitals : 13 + Beta orbitals : 13 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 13 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 10 + Max subspacesize : 6000 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Incore multiple tensor contraction + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 52428631 doubles + Available MA space size is 18872828 doubles + Length of a trial vector is 40 + Estimated peak GA usage is 734427 doubles + Estimated peak MA usage is 51000 doubles + + 10 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 a -0.223 0.000 6.078 + 2 1 4 6 a -0.295 0.000 8.040 + 3 1 5 7 a -0.223 0.079 8.233 + 4 1 4 7 a -0.295 0.079 10.195 + 5 1 3 6 a -0.443 0.000 12.066 + 6 1 3 7 a -0.443 0.079 14.221 + 7 1 2 6 a -0.880 0.000 23.943 + 8 1 2 7 a -0.880 0.079 26.098 + 9 1 5 8 a -0.223 0.740 26.217 + 10 1 5 9 a -0.223 0.743 26.308 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 10 0 0.29E+00 0.10+100 0.3 + 2 20 1 0.46E-01 0.56E-01 0.3 + 3 29 6 0.34E-02 0.33E-02 0.3 + 4 33 10 0.40E-04 0.71E-05 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -75.809596970935 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 0.240669045 a.u. 6.5489 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.19876 Z 0.00000 + Transition Moments XX -0.00000 XY -0.00085 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.00861 ZZ -0.00000 + Dipole Oscillator Strength 0.0063385747 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000002406 + Total Oscillator Strength 0.0063388153 + + Occ. 5 a --- Virt. 6 a -0.99962 + ---------------------------------------------------------------------------- + Root 2 singlet a 0.313628702 a.u. 8.5343 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00470 Z 0.00000 + Transition Moments XX 0.00000 XY 0.13972 XZ -0.00000 + Transition Moments YY 0.00000 YZ -0.00120 ZZ 0.00000 + Dipole Oscillator Strength 0.0000046243 + Electric Quadrupole 0.0000000032 + Magnetic Dipole 0.0000005092 + Total Oscillator Strength 0.0000051367 + + Occ. 5 a --- Virt. 7 a 0.99991 + ---------------------------------------------------------------------------- + Root 3 singlet a 0.331010157 a.u. 9.0072 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00817 Y -0.00000 Z 0.70194 + Transition Moments XX 0.89003 XY -0.00000 XZ 0.00307 + Transition Moments YY 0.14534 YZ 0.00000 ZZ 0.40870 + Dipole Oscillator Strength 0.1087452835 + Electric Quadrupole 0.0000000275 + Magnetic Dipole 0.0000000002 + Total Oscillator Strength 0.1087453112 + + Occ. 3 a --- Virt. 7 a -0.19230 + Occ. 4 a --- Virt. 6 a -0.97789 + ---------------------------------------------------------------------------- + Root 4 singlet a 0.409980084 a.u. 11.1561 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.49240 Y -0.00000 Z -0.00841 + Transition Moments XX -0.00677 XY -0.00000 XZ 0.47445 + Transition Moments YY -0.00194 YZ 0.00000 ZZ -0.00696 + Dipole Oscillator Strength 0.0662878444 + Electric Quadrupole 0.0000000826 + Magnetic Dipole 0.0000009209 + Total Oscillator Strength 0.0662888479 + + Occ. 3 a --- Virt. 6 a 0.34215 + Occ. 4 a --- Virt. 7 a 0.93692 + ---------------------------------------------------------------------------- + Root 5 singlet a 0.490414751 a.u. 13.3449 eV + ---------------------------------------------------------------------------- + Transition Moments X 1.41401 Y -0.00000 Z 0.00551 + Transition Moments XX 0.01239 XY 0.00000 XZ 1.28151 + Transition Moments YY 0.00118 YZ 0.00000 ZZ 0.00708 + Dipole Oscillator Strength 0.6537104293 + Electric Quadrupole 0.0000010315 + Magnetic Dipole 0.0000000156 + Total Oscillator Strength 0.6537114764 + + Occ. 3 a --- Virt. 6 a -0.93504 + Occ. 3 a --- Virt. 8 a 0.06077 + Occ. 4 a --- Virt. 7 a 0.33661 + Occ. 4 a --- Virt. 9 a -0.06089 + ---------------------------------------------------------------------------- + Root 6 singlet a 0.623393954 a.u. 16.9634 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00338 Y 0.00000 Z -0.95909 + Transition Moments XX -2.35614 XY 0.00000 XZ -0.00276 + Transition Moments YY -0.15413 YZ -0.00000 ZZ -0.78496 + Dipole Oscillator Strength 0.3822944099 + Electric Quadrupole 0.0000016589 + Magnetic Dipole 0.0000000001 + Total Oscillator Strength 0.3822960689 + + Occ. 2 a --- Virt. 6 a -0.15111 + Occ. 3 a --- Virt. 7 a -0.94510 + Occ. 3 a --- Virt. 8 a -0.05600 + Occ. 3 a --- Virt. 9 a 0.08494 + Occ. 3 a --- Virt. 12 a -0.05087 + Occ. 4 a --- Virt. 6 a 0.16256 + Occ. 4 a --- Virt. 8 a -0.09394 + Occ. 4 a --- Virt. 9 a -0.06103 + Occ. 4 a --- Virt. 11 a -0.08241 + Occ. 5 a --- Virt. 10 a 0.15279 + ---------------------------------------------------------------------------- + Root 7 singlet a 0.941472011 a.u. 25.6188 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00102 Y 0.00000 Z 0.22620 + Transition Moments XX 1.16301 XY 0.00000 XZ 0.00974 + Transition Moments YY -0.12715 YZ -0.00000 ZZ 0.66828 + Dipole Oscillator Strength 0.0321138682 + Electric Quadrupole 0.0000018831 + Magnetic Dipole 0.0000000001 + Total Oscillator Strength 0.0321157514 + + Occ. 2 a --- Virt. 6 a -0.94347 + Occ. 3 a --- Virt. 7 a 0.07594 + Occ. 3 a --- Virt. 12 a 0.05362 + Occ. 4 a --- Virt. 8 a 0.12208 + Occ. 4 a --- Virt. 9 a 0.08129 + Occ. 5 a --- Virt. 10 a -0.27274 + ---------------------------------------------------------------------------- + Root 8 singlet a 0.968910803 a.u. 26.3654 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.06107 Z -0.00000 + Transition Moments XX -0.00000 XY 0.44912 XZ -0.00000 + Transition Moments YY 0.00000 YZ -0.01519 ZZ -0.00000 + Dipole Oscillator Strength 0.0024087797 + Electric Quadrupole 0.0000009782 + Magnetic Dipole 0.0000006200 + Total Oscillator Strength 0.0024103778 + + Occ. 5 a --- Virt. 8 a 0.67717 + Occ. 5 a --- Virt. 9 a -0.73560 + ---------------------------------------------------------------------------- + Root 9 singlet a 0.979012016 a.u. 26.6403 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.38116 Z 0.00000 + Transition Moments XX 0.00000 XY 0.07750 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.09726 ZZ 0.00000 + Dipole Oscillator Strength 0.0948220213 + Electric Quadrupole 0.0000000773 + Magnetic Dipole 0.0000004460 + Total Oscillator Strength 0.0948225445 + + Occ. 5 a --- Virt. 8 a -0.73488 + Occ. 5 a --- Virt. 9 a -0.67682 + ---------------------------------------------------------------------------- + Root 10 singlet a 1.003757285 a.u. 27.3136 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.24752 Y 0.00000 Z -0.00479 + Transition Moments XX -0.01186 XY 0.00000 XZ 0.66164 + Transition Moments YY -0.00058 YZ 0.00000 ZZ -0.01037 + Dipole Oscillator Strength 0.0410143944 + Electric Quadrupole 0.0000023577 + Magnetic Dipole 0.0000005643 + Total Oscillator Strength 0.0410173165 + + Occ. 2 a --- Virt. 7 a 0.96265 + Occ. 3 a --- Virt. 8 a 0.06804 + Occ. 4 a --- Virt. 8 a -0.14213 + Occ. 4 a --- Virt. 9 a 0.20215 + + Target root = 1 + Target symmetry = none + Ground state energy = -75.809596970935 + Excitation energy = 0.240669044885 + Excited state energy = -75.568927926050 + + stored tddft:energy -75.568927926049767 + fn_civecs: ./h2o.civecs_singlet + + CI vectors are stored in ./h2o.civecs_singlet + step 1 energy -75.56892793 + + NWChem DFT Module + ----------------- + + + h2o + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31G 2 2 2s + O 6-31G 5 9 3s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 13 + number of shells: 9 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + H 0.35 45 6.0 434 + O 0.60 49 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +h2o + + Time after variat. SCF: 6.5 + Time prior to 1st pass: 6.5 + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 12 + Stack Space remaining (MW): 26.21 26213964 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -75.8104855295 -8.41D+01 5.07D-04 4.37D-05 6.6 + d= 0,ls=0.0,diis 2 -75.8104904561 -4.93D-06 3.28D-04 2.17D-05 6.7 + d= 0,ls=0.0,diis 3 -75.8104908153 -3.59D-07 1.60D-04 1.78D-05 6.7 + d= 0,ls=0.0,diis 4 -75.8104925048 -1.69D-06 4.78D-06 3.81D-09 6.8 + d= 0,ls=0.0,diis 5 -75.8104925054 -5.71D-10 5.88D-07 6.28D-11 6.9 + + + Total DFT energy = -75.810492505364 + One electron energy = -121.455340013276 + Coulomb energy = 45.998866704066 + Exchange-Corr. energy = -8.691403614268 + Nuclear repulsion energy = 8.337384418115 + + Numeric. integr. density = 10.000001394132 + + Total iterative time = 0.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.860615D+01 + MO Center= 2.0D-03, 2.7D-16, -1.3D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994184 2 O s 4 0.032931 2 O s + + Vector 2 Occ=2.000000D+00 E=-8.821667D-01 + MO Center= 3.9D-03, 1.4D-13, 9.8D-02, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.481718 2 O s 4 0.456709 2 O s + 3 -0.211847 2 O s 7 0.150754 2 O pz + 12 0.129828 3 H s 1 0.127671 1 H s + 11 0.082902 2 O pz + + Vector 3 Occ=2.000000D+00 E=-4.443346D-01 + MO Center= -1.8D-03, 1.9D-16, 1.2D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.510489 2 O px 9 0.257645 2 O px + 1 -0.244435 1 H s 12 0.244858 3 H s + 2 -0.172367 1 H s 13 0.171432 3 H s + + Vector 4 Occ=2.000000D+00 E=-2.962008D-01 + MO Center= 1.2D-03, 1.2D-13, -2.1D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.530354 2 O pz 8 -0.378747 2 O s + 11 0.368591 2 O pz 4 -0.202104 2 O s + 1 0.143639 1 H s 12 0.143417 3 H s + 2 0.136729 1 H s 13 0.135618 3 H s + 3 0.093654 2 O s + + Vector 5 Occ=2.000000D+00 E=-2.238097D-01 + MO Center= 2.0D-03, -2.9D-13, -1.3D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.643312 2 O py 10 0.508174 2 O py + + Vector 6 Occ=0.000000D+00 E= 1.668080D-03 + MO Center= -2.1D-02, 2.0D-14, 5.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.892290 2 O s 2 0.840979 1 H s + 13 0.820371 3 H s 11 -0.439824 2 O pz + 7 -0.350264 2 O pz 4 -0.169075 2 O s + 1 0.139832 1 H s 12 0.134468 3 H s + 3 0.086278 2 O s + + Vector 7 Occ=0.000000D+00 E= 8.109096D-02 + MO Center= 2.5D-02, -6.5D-17, 5.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -1.074017 3 H s 2 1.045094 1 H s + 9 0.675420 2 O px 5 0.469043 2 O px + 12 -0.149934 3 H s 1 0.148704 1 H s + + Vector 8 Occ=0.000000D+00 E= 7.419423D-01 + MO Center= -6.4D-01, -4.1D-14, 4.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.163002 1 H s 2 -1.164370 1 H s + 13 0.561167 3 H s 12 -0.521578 3 H s + 5 0.255559 2 O px 7 -0.254500 2 O pz + 8 0.192287 2 O s 11 0.166591 2 O pz + 4 -0.090756 2 O s 9 0.056735 2 O px + + Vector 9 Occ=0.000000D+00 E= 7.460581D-01 + MO Center= 6.4D-01, -2.5D-14, 4.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.087893 3 H s 13 -1.041534 3 H s + 7 -0.560369 2 O pz 8 0.403739 2 O s + 11 0.357540 2 O pz 1 0.310616 1 H s + 2 -0.256577 1 H s 4 -0.194535 2 O s + 5 -0.116439 2 O px 9 -0.034238 2 O px + + Vector 10 Occ=0.000000D+00 E= 8.284811D-01 + MO Center= 2.0D-03, 4.2D-14, -1.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.038174 2 O py 6 0.960310 2 O py + + Vector 11 Occ=0.000000D+00 E= 9.022588D-01 + MO Center= -2.5D-03, 2.2D-14, -2.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.093357 2 O pz 7 -0.719446 2 O pz + 12 -0.513583 3 H s 1 -0.507457 1 H s + 4 0.496709 2 O s 8 -0.287281 2 O s + 2 0.164122 1 H s 13 0.154839 3 H s + 3 -0.069926 2 O s + + Vector 12 Occ=0.000000D+00 E= 9.893517D-01 + MO Center= 5.6D-03, 7.4D-18, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.645205 2 O px 5 -0.934524 2 O px + 13 -0.655486 3 H s 2 0.644803 1 H s + 1 0.213543 1 H s 12 -0.203501 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.344799D+00 + MO Center= 2.3D-03, 1.3D-14, 2.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.461632 2 O s 4 -1.626811 2 O s + 11 0.832035 2 O pz 13 -0.508198 3 H s + 2 -0.496039 1 H s 1 -0.460459 1 H s + 12 -0.459865 3 H s 7 -0.232274 2 O pz + 3 0.063160 2 O s + + + center of mass + -------------- + x = 0.00311654 y = 0.00000000 z = -0.10815251 + + moments of inertia (a.u.) + ------------------ + 2.699044351668 0.000000000000 0.016965457746 + 0.000000000000 7.683615791122 0.000000000000 + 0.016965457746 0.000000000000 4.984571439454 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.001275 -0.013746 -0.013746 0.026217 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.977687 0.488799 0.488799 0.000089 + + 2 2 0 0 -3.133986 -4.039960 -4.039960 4.945933 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.001354 0.007132 0.007132 -0.015618 + 2 0 2 0 -5.531981 -2.765990 -2.765990 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.616325 -3.514393 -3.514393 2.412461 + + NWChem TDDFT Module + ------------------- + + + h2o + + + General Information + ------------------- + No. of orbitals : 26 + Alpha orbitals : 13 + Beta orbitals : 13 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 13 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 10 + Max subspacesize : 6000 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Incore multiple tensor contraction + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 52428631 doubles + Available MA space size is 18872828 doubles + Length of a trial vector is 40 + Estimated peak GA usage is 734427 doubles + Estimated peak MA usage is 51000 doubles + + 10 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 a -0.224 0.002 6.136 + 2 1 4 6 a -0.296 0.002 8.105 + 3 1 5 7 a -0.224 0.081 8.297 + 4 1 4 7 a -0.296 0.081 10.267 + 5 1 3 6 a -0.444 0.002 12.136 + 6 1 3 7 a -0.444 0.081 14.298 + 7 1 2 6 a -0.882 0.002 24.050 + 8 1 2 7 a -0.882 0.081 26.212 + 9 1 5 8 a -0.224 0.742 26.279 + 10 1 5 9 a -0.224 0.746 26.391 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 10 0 0.29E+00 0.10+100 0.3 + 2 20 1 0.42E-01 0.56E-01 0.3 + 3 29 6 0.33E-02 0.27E-02 0.3 + 4 33 10 0.42E-04 0.73E-05 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -75.810492505364 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 0.242662179 a.u. 6.6032 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.20190 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00085 XZ -0.00000 + Transition Moments YY -0.00000 YZ -0.01165 ZZ 0.00000 + Dipole Oscillator Strength 0.0065946550 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000002355 + Total Oscillator Strength 0.0065948906 + + Occ. 5 a --- Virt. 6 a 0.99962 + ---------------------------------------------------------------------------- + Root 2 singlet a 0.315871728 a.u. 8.5953 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00474 Z -0.00000 + Transition Moments XX 0.00000 XY 0.14245 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.00124 ZZ 0.00000 + Dipole Oscillator Strength 0.0000047356 + Electric Quadrupole 0.0000000034 + Magnetic Dipole 0.0000005045 + Total Oscillator Strength 0.0000052435 + + Occ. 5 a --- Virt. 7 a 0.99991 + ---------------------------------------------------------------------------- + Root 3 singlet a 0.332960856 a.u. 9.0603 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00812 Y 0.00000 Z -0.70332 + Transition Moments XX -0.87276 XY -0.00000 XZ 0.00296 + Transition Moments YY -0.14504 YZ -0.00000 ZZ -0.41289 + Dipole Oscillator Strength 0.1098170893 + Electric Quadrupole 0.0000000266 + Magnetic Dipole 0.0000000002 + Total Oscillator Strength 0.1098171161 + + Occ. 3 a --- Virt. 7 a 0.18993 + Occ. 4 a --- Virt. 6 a 0.97839 + ---------------------------------------------------------------------------- + Root 4 singlet a 0.412668109 a.u. 11.2293 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.49390 Y -0.00000 Z -0.00832 + Transition Moments XX -0.00645 XY 0.00000 XZ -0.47353 + Transition Moments YY -0.00191 YZ 0.00000 ZZ -0.00693 + Dipole Oscillator Strength 0.0671292895 + Electric Quadrupole 0.0000000839 + Magnetic Dipole 0.0000009047 + Total Oscillator Strength 0.0671302781 + + Occ. 3 a --- Virt. 6 a -0.33863 + Occ. 4 a --- Virt. 7 a -0.93818 + ---------------------------------------------------------------------------- + Root 5 singlet a 0.491955642 a.u. 13.3868 eV + ---------------------------------------------------------------------------- + Transition Moments X -1.39869 Y 0.00000 Z 0.00552 + Transition Moments XX 0.01218 XY -0.00000 XZ -1.26961 + Transition Moments YY 0.00120 YZ 0.00000 ZZ 0.00710 + Dipole Oscillator Strength 0.6416254660 + Electric Quadrupole 0.0000010220 + Magnetic Dipole 0.0000000152 + Total Oscillator Strength 0.6416265032 + + Occ. 3 a --- Virt. 6 a 0.93642 + Occ. 3 a --- Virt. 9 a -0.06398 + Occ. 4 a --- Virt. 7 a -0.33316 + Occ. 4 a --- Virt. 8 a 0.06635 + ---------------------------------------------------------------------------- + Root 6 singlet a 0.625280160 a.u. 17.0147 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00344 Y -0.00000 Z 0.95484 + Transition Moments XX 2.32993 XY -0.00000 XZ -0.00283 + Transition Moments YY 0.15316 YZ 0.00000 ZZ 0.78296 + Dipole Oscillator Strength 0.3800614533 + Electric Quadrupole 0.0000016334 + Magnetic Dipole 0.0000000001 + Total Oscillator Strength 0.3800630867 + + Occ. 2 a --- Virt. 6 a 0.14955 + Occ. 3 a --- Virt. 7 a 0.94582 + Occ. 3 a --- Virt. 8 a -0.09198 + Occ. 3 a --- Virt. 12 a 0.05185 + Occ. 4 a --- Virt. 6 a -0.16057 + Occ. 4 a --- Virt. 9 a 0.10195 + Occ. 4 a --- Virt. 11 a 0.08089 + Occ. 5 a --- Virt. 10 a -0.15266 + ---------------------------------------------------------------------------- + Root 7 singlet a 0.944659457 a.u. 25.7055 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00102 Y 0.00000 Z 0.22799 + Transition Moments XX 1.14380 XY -0.00000 XZ -0.00961 + Transition Moments YY -0.13299 YZ -0.00000 ZZ 0.66546 + Dipole Oscillator Strength 0.0327358028 + Electric Quadrupole 0.0000018683 + Magnetic Dipole 0.0000000001 + Total Oscillator Strength 0.0327376712 + + Occ. 2 a --- Virt. 6 a -0.94344 + Occ. 2 a --- Virt. 9 a 0.05154 + Occ. 3 a --- Virt. 7 a 0.07482 + Occ. 3 a --- Virt. 12 a 0.05351 + Occ. 4 a --- Virt. 8 a 0.05850 + Occ. 4 a --- Virt. 9 a 0.13005 + Occ. 5 a --- Virt. 10 a -0.27560 + ---------------------------------------------------------------------------- + Root 8 singlet a 0.969641183 a.u. 26.3853 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.04362 Z -0.00000 + Transition Moments XX -0.00000 XY -0.45871 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.01160 ZZ -0.00000 + Dipole Oscillator Strength 0.0012297290 + Electric Quadrupole 0.0000010222 + Magnetic Dipole 0.0000006345 + Total Oscillator Strength 0.0012313856 + + Occ. 5 a --- Virt. 8 a 0.95159 + Occ. 5 a --- Virt. 9 a -0.30686 + ---------------------------------------------------------------------------- + Root 9 singlet a 0.983763371 a.u. 26.7696 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.38330 Z 0.00000 + Transition Moments XX 0.00000 XY -0.05776 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.10586 ZZ 0.00000 + Dipole Oscillator Strength 0.0963579344 + Electric Quadrupole 0.0000000737 + Magnetic Dipole 0.0000004452 + Total Oscillator Strength 0.0963584533 + + Occ. 5 a --- Virt. 8 a -0.30643 + Occ. 5 a --- Virt. 9 a -0.95083 + ---------------------------------------------------------------------------- + Root 10 singlet a 1.007225660 a.u. 27.4080 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.25308 Y 0.00000 Z -0.00477 + Transition Moments XX -0.01140 XY -0.00000 XZ -0.65675 + Transition Moments YY -0.00056 YZ -0.00000 ZZ -0.01019 + Dipole Oscillator Strength 0.0430245130 + Electric Quadrupole 0.0000023472 + Magnetic Dipole 0.0000005912 + Total Oscillator Strength 0.0430274513 + + Occ. 2 a --- Virt. 7 a -0.96092 + Occ. 3 a --- Virt. 9 a -0.07320 + Occ. 4 a --- Virt. 8 a -0.23346 + Occ. 4 a --- Virt. 9 a 0.09824 + + Target root = 1 + Target symmetry = none + Ground state energy = -75.810492505364 + Excitation energy = 0.242662178970 + Excited state energy = -75.567830326393 + + stored tddft:energy -75.567830326393391 + fn_civecs: ./h2o.civecs_singlet + + CI vectors are stored in ./h2o.civecs_singlet + step -1 energy -75.56783033 + gradient -0.054880 + + NWChem DFT Module + ----------------- + + + h2o + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31G 2 2 2s + O 6-31G 5 9 3s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 13 + number of shells: 9 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + H 0.35 45 6.0 434 + O 0.60 49 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +h2o + + Time after variat. SCF: 8.3 + Time prior to 1st pass: 8.3 + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 12 + Stack Space remaining (MW): 26.21 26213964 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -75.8092997458 -8.41D+01 1.14D-03 7.20D-05 8.5 + d= 0,ls=0.0,diis 2 -75.8093044701 -4.72D-06 5.34D-04 1.06D-04 8.5 + d= 0,ls=0.0,diis 3 -75.8093137397 -9.27D-06 1.17D-04 1.30D-05 8.6 + d= 0,ls=0.0,diis 4 -75.8093149339 -1.19D-06 7.12D-06 1.69D-08 8.7 + d= 0,ls=0.0,diis 5 -75.8093149360 -2.12D-09 3.03D-07 1.21D-11 8.7 + + + Total DFT energy = -75.809314936030 + One electron energy = -121.357834432008 + Coulomb energy = 45.949162649752 + Exchange-Corr. energy = -8.686067260075 + Nuclear repulsion energy = 8.285424106300 + + Numeric. integr. density = 10.000001739933 + + Total iterative time = 0.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.860744D+01 + MO Center= 4.4D-04, 2.4D-12, -1.3D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994186 2 O s 4 0.032904 2 O s + + Vector 2 Occ=2.000000D+00 E=-8.800882D-01 + MO Center= 8.7D-04, -5.7D-10, 9.3D-02, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.483523 2 O s 4 0.457144 2 O s + 3 -0.212053 2 O s 7 0.149757 2 O pz + 1 0.127056 1 H s 12 0.127533 3 H s + 11 0.083138 2 O pz + + Vector 3 Occ=2.000000D+00 E=-4.419394D-01 + MO Center= -3.9D-04, 9.1D-14, 1.1D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.509991 2 O px 9 0.259196 2 O px + 1 -0.243437 1 H s 12 0.243535 3 H s + 2 -0.173629 1 H s 13 0.173420 3 H s + + Vector 4 Occ=2.000000D+00 E=-2.970534D-01 + MO Center= 2.5D-04, -5.9D-10, -2.1D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.529247 2 O pz 8 -0.378226 2 O s + 11 0.367191 2 O pz 4 -0.202091 2 O s + 1 0.144560 1 H s 12 0.144509 3 H s + 2 0.138399 1 H s 13 0.138148 3 H s + 3 0.093592 2 O s + + Vector 5 Occ=2.000000D+00 E=-2.235857D-01 + MO Center= 4.4D-04, 1.2D-09, -1.3D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.643554 2 O py 10 0.507913 2 O py + + Vector 6 Occ=0.000000D+00 E=-5.566768D-04 + MO Center= -4.7D-03, -6.6D-12, 5.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.880149 2 O s 2 0.826741 1 H s + 13 0.822121 3 H s 11 -0.441210 2 O pz + 7 -0.353673 2 O pz 4 -0.168415 2 O s + 1 0.139219 1 H s 12 0.137999 3 H s + 3 0.085763 2 O s + + Vector 7 Occ=0.000000D+00 E= 7.808741D-02 + MO Center= 5.6D-03, 3.6D-14, 5.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -1.050774 3 H s 2 1.044303 1 H s + 9 0.670984 2 O px 5 0.470519 2 O px + 1 0.151737 1 H s 12 -0.152039 3 H s + + Vector 8 Occ=0.000000D+00 E= 7.397340D-01 + MO Center= -4.1D-01, -2.6D-11, 4.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -1.110116 1 H s 1 1.086962 1 H s + 13 0.748449 3 H s 12 -0.702754 3 H s + 5 0.273078 2 O px 7 -0.151614 2 O pz + 8 0.115472 2 O s 11 0.098983 2 O pz + 4 -0.054160 2 O s 9 0.042415 2 O px + + Vector 9 Occ=0.000000D+00 E= 7.411324D-01 + MO Center= 4.1D-01, -1.7D-10, 4.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.976214 3 H s 13 -0.937157 3 H s + 7 -0.589864 2 O pz 1 0.513722 1 H s + 2 -0.459128 1 H s 8 0.442217 2 O s + 11 0.381631 2 O pz 4 -0.208838 2 O s + 5 -0.070284 2 O px 3 0.030386 2 O s + + Vector 10 Occ=0.000000D+00 E= 8.284352D-01 + MO Center= 4.4D-04, 5.2D-10, -1.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.038302 2 O py 6 0.960148 2 O py + + Vector 11 Occ=0.000000D+00 E= 9.029990D-01 + MO Center= -5.5D-04, -2.8D-10, -3.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.088995 2 O pz 7 -0.722861 2 O pz + 1 -0.502753 1 H s 4 0.503549 2 O s + 12 -0.504060 3 H s 8 -0.304516 2 O s + 2 0.161760 1 H s 13 0.159751 3 H s + 3 -0.069684 2 O s + + Vector 12 Occ=0.000000D+00 E= 9.886423D-01 + MO Center= 1.2D-03, -3.5D-14, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.636527 2 O px 5 -0.933141 2 O px + 2 0.631647 1 H s 13 -0.633982 3 H s + 1 0.215991 1 H s 12 -0.213846 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.344122D+00 + MO Center= 5.1D-04, -8.7D-11, 2.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.440756 2 O s 4 -1.622252 2 O s + 11 0.834284 2 O pz 13 -0.494339 3 H s + 2 -0.491659 1 H s 1 -0.461782 1 H s + 12 -0.461668 3 H s 7 -0.237720 2 O pz + 3 0.063398 2 O s + + + center of mass + -------------- + x = 0.00069810 y = 0.00000000 z = -0.11490022 + + moments of inertia (a.u.) + ------------------ + 2.752777272333 0.000000000000 0.003831954710 + 0.000000000000 7.778986243325 0.000000000000 + 0.003831954710 0.000000000000 5.026208970992 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000276 -0.003074 -0.003074 0.005873 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 0.977701 0.517187 0.517187 -0.056674 + + 2 2 0 0 -3.140731 -4.063959 -4.063959 4.987187 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000304 0.001628 0.001628 -0.003561 + 2 0 2 0 -5.542146 -2.771073 -2.771073 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.621863 -3.541336 -3.541336 2.460810 + + NWChem TDDFT Module + ------------------- + + + h2o + + + General Information + ------------------- + No. of orbitals : 26 + Alpha orbitals : 13 + Beta orbitals : 13 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 13 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 10 + Max subspacesize : 6000 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Incore multiple tensor contraction + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 52428631 doubles + Available MA space size is 18872828 doubles + Length of a trial vector is 40 + Estimated peak GA usage is 734427 doubles + Estimated peak MA usage is 51000 doubles + + 10 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 a -0.224 -0.001 6.069 + 2 1 4 6 a -0.297 -0.001 8.068 + 3 1 5 7 a -0.224 0.078 8.209 + 4 1 4 7 a -0.297 0.078 10.208 + 5 1 3 6 a -0.442 -0.001 12.011 + 6 1 3 7 a -0.442 0.078 14.151 + 7 1 2 6 a -0.880 -0.001 23.933 + 8 1 2 7 a -0.880 0.078 26.073 + 9 1 5 8 a -0.224 0.740 26.213 + 10 1 5 9 a -0.224 0.741 26.251 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 10 0 0.30E+00 0.10+100 0.3 + 2 20 2 0.45E-01 0.57E-01 0.3 + 3 28 6 0.43E-02 0.32E-02 0.3 + 4 32 10 0.35E-04 0.14E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -75.809314936030 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 0.240311538 a.u. 6.5392 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.19902 Z 0.00000 + Transition Moments XX -0.00000 XY -0.00020 XZ -0.00000 + Transition Moments YY 0.00000 YZ -0.00732 ZZ -0.00000 + Dipole Oscillator Strength 0.0063456184 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000002428 + Total Oscillator Strength 0.0063458612 + + Occ. 5 a --- Virt. 6 a 0.99962 + ---------------------------------------------------------------------------- + Root 2 singlet a 0.312811733 a.u. 8.5120 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00105 Z 0.00000 + Transition Moments XX 0.00000 XY 0.13630 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00026 ZZ 0.00000 + Dipole Oscillator Strength 0.0000002298 + Electric Quadrupole 0.0000000030 + Magnetic Dipole 0.0000005147 + Total Oscillator Strength 0.0000007475 + + Occ. 5 a --- Virt. 7 a 0.99991 + ---------------------------------------------------------------------------- + Root 3 singlet a 0.332449970 a.u. 9.0464 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00181 Y -0.00000 Z -0.70583 + Transition Moments XX -0.87944 XY -0.00000 XZ 0.00066 + Transition Moments YY -0.14608 YZ 0.00000 ZZ -0.40712 + Dipole Oscillator Strength 0.1104173802 + Electric Quadrupole 0.0000000270 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.1104174072 + + Occ. 3 a --- Virt. 7 a 0.19703 + Occ. 4 a --- Virt. 6 a 0.97700 + ---------------------------------------------------------------------------- + Root 4 singlet a 0.410560869 a.u. 11.1719 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.47758 Y -0.00000 Z -0.00191 + Transition Moments XX -0.00154 XY -0.00000 XZ -0.45698 + Transition Moments YY -0.00044 YZ 0.00000 ZZ -0.00158 + Dipole Oscillator Strength 0.0624277063 + Electric Quadrupole 0.0000000770 + Magnetic Dipole 0.0000009309 + Total Oscillator Strength 0.0624287142 + + Occ. 3 a --- Virt. 6 a -0.35611 + Occ. 4 a --- Virt. 7 a -0.93175 + ---------------------------------------------------------------------------- + Root 5 singlet a 0.488659693 a.u. 13.2971 eV + ---------------------------------------------------------------------------- + Transition Moments X 1.41942 Y -0.00000 Z -0.00123 + Transition Moments XX -0.00273 XY -0.00000 XZ 1.28971 + Transition Moments YY -0.00026 YZ -0.00000 ZZ -0.00157 + Dipole Oscillator Strength 0.6563520794 + Electric Quadrupole 0.0000010336 + Magnetic Dipole 0.0000000099 + Total Oscillator Strength 0.6563531229 + + Occ. 3 a --- Virt. 6 a -0.92995 + Occ. 3 a --- Virt. 9 a 0.06966 + Occ. 4 a --- Virt. 7 a 0.35056 + Occ. 4 a --- Virt. 8 a -0.07165 + ---------------------------------------------------------------------------- + Root 6 singlet a 0.621993637 a.u. 16.9253 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00077 Y 0.00000 Z 0.97185 + Transition Moments XX 2.35197 XY -0.00000 XZ -0.00062 + Transition Moments YY 0.15520 YZ 0.00000 ZZ 0.78912 + Dipole Oscillator Strength 0.3916496429 + Electric Quadrupole 0.0000016381 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.3916512810 + + Occ. 2 a --- Virt. 6 a 0.15108 + Occ. 3 a --- Virt. 7 a 0.94412 + Occ. 3 a --- Virt. 8 a -0.09910 + Occ. 3 a --- Virt. 12 a 0.05157 + Occ. 4 a --- Virt. 6 a -0.16703 + Occ. 4 a --- Virt. 9 a 0.10998 + Occ. 4 a --- Virt. 11 a 0.08116 + Occ. 5 a --- Virt. 10 a -0.15314 + ---------------------------------------------------------------------------- + Root 7 singlet a 0.941454228 a.u. 25.6183 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00023 Y -0.00000 Z 0.22907 + Transition Moments XX 1.15405 XY 0.00000 XZ -0.00221 + Transition Moments YY -0.12871 YZ 0.00000 ZZ 0.67521 + Dipole Oscillator Strength 0.0329337349 + Electric Quadrupole 0.0000018671 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0329356020 + + Occ. 2 a --- Virt. 6 a -0.94379 + Occ. 2 a --- Virt. 9 a 0.05556 + Occ. 3 a --- Virt. 7 a 0.07593 + Occ. 3 a --- Virt. 12 a 0.05411 + Occ. 4 a --- Virt. 9 a 0.13856 + Occ. 5 a --- Virt. 10 a -0.27347 + ---------------------------------------------------------------------------- + Root 8 singlet a 0.966682929 a.u. 26.3048 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.01096 Z -0.00000 + Transition Moments XX 0.00000 XY 0.45643 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00288 ZZ 0.00000 + Dipole Oscillator Strength 0.0000774261 + Electric Quadrupole 0.0000010022 + Magnetic Dipole 0.0000006185 + Total Oscillator Strength 0.0000790467 + + Occ. 5 a --- Virt. 8 a -0.97518 + Occ. 5 a --- Virt. 9 a 0.22077 + ---------------------------------------------------------------------------- + Root 9 singlet a 0.978754052 a.u. 26.6333 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.38242 Z -0.00000 + Transition Moments XX 0.00000 XY 0.01431 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.10309 ZZ 0.00000 + Dipole Oscillator Strength 0.0954261813 + Electric Quadrupole 0.0000000541 + Magnetic Dipole 0.0000004452 + Total Oscillator Strength 0.0954266806 + + Occ. 5 a --- Virt. 8 a 0.22056 + Occ. 5 a --- Virt. 9 a 0.97443 + ---------------------------------------------------------------------------- + Root 10 singlet a 1.003062761 a.u. 27.2947 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.24412 Y 0.00000 Z -0.00108 + Transition Moments XX -0.00269 XY 0.00000 XZ -0.66528 + Transition Moments YY -0.00007 YZ -0.00000 ZZ -0.00234 + Dipole Oscillator Strength 0.0398521566 + Electric Quadrupole 0.0000023787 + Magnetic Dipole 0.0000005664 + Total Oscillator Strength 0.0398551017 + + Occ. 2 a --- Virt. 7 a -0.96297 + Occ. 3 a --- Virt. 9 a -0.07851 + Occ. 4 a --- Virt. 8 a -0.23810 + Occ. 4 a --- Virt. 9 a 0.05964 + + Target root = 1 + Target symmetry = none + Ground state energy = -75.809314936030 + Excitation energy = 0.240311538032 + Excited state energy = -75.569003397998 + + stored tddft:energy -75.569003397997932 + fn_civecs: ./h2o.civecs_singlet + + CI vectors are stored in ./h2o.civecs_singlet + step 2 energy -75.56900340 + + NWChem DFT Module + ----------------- + + + h2o + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31G 2 2 2s + O 6-31G 5 9 3s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 13 + number of shells: 9 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + H 0.35 45 6.0 434 + O 0.60 49 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +h2o + + Time after variat. SCF: 10.2 + Time prior to 1st pass: 10.2 + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 12 + Stack Space remaining (MW): 26.21 26213964 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -75.8107535351 -8.42D+01 1.14D-03 7.25D-05 10.3 + d= 0,ls=0.0,diis 2 -75.8107587609 -5.23D-06 5.26D-04 1.03D-04 10.4 + d= 0,ls=0.0,diis 3 -75.8107676338 -8.87D-06 1.17D-04 1.31D-05 10.4 + d= 0,ls=0.0,diis 4 -75.8107688258 -1.19D-06 6.69D-06 1.52D-08 10.5 + d= 0,ls=0.0,diis 5 -75.8107688278 -1.90D-09 2.92D-07 1.08D-11 10.6 + + + Total DFT energy = -75.810768827754 + One electron energy = -121.479158409502 + Coulomb energy = 46.013072506858 + Exchange-Corr. energy = -8.692783429200 + Nuclear repulsion energy = 8.348100504091 + + Numeric. integr. density = 10.000001337258 + + Total iterative time = 0.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.860535D+01 + MO Center= -4.4D-04, 2.4D-12, -1.3D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994184 2 O s 4 0.032934 2 O s + + Vector 2 Occ=2.000000D+00 E=-8.819551D-01 + MO Center= -8.8D-04, -5.7D-10, 1.0D-01, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.481568 2 O s 4 0.456821 2 O s + 3 -0.211904 2 O s 7 0.150282 2 O pz + 1 0.129212 1 H s 12 0.128725 3 H s + 11 0.082443 2 O pz + + Vector 3 Occ=2.000000D+00 E=-4.458101D-01 + MO Center= 4.0D-04, -9.8D-14, 1.2D-01, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.510212 2 O px 9 0.256806 2 O px + 1 -0.245168 1 H s 12 0.245075 3 H s + 2 -0.170688 1 H s 13 0.170899 3 H s + + Vector 4 Occ=2.000000D+00 E=-2.945903D-01 + MO Center= -2.6D-04, -5.9D-10, -2.1D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.531616 2 O pz 8 -0.377284 2 O s + 11 0.370607 2 O pz 4 -0.201161 2 O s + 1 0.142496 1 H s 12 0.142544 3 H s + 2 0.135238 1 H s 13 0.135486 3 H s + 3 0.093224 2 O s + + Vector 5 Occ=2.000000D+00 E=-2.235714D-01 + MO Center= -4.4D-04, 1.2D-09, -1.3D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.643145 2 O py 10 0.508355 2 O py + + Vector 6 Occ=0.000000D+00 E= 2.253299D-03 + MO Center= 4.7D-03, -1.4D-11, 5.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.896754 2 O s 13 0.834924 3 H s + 2 0.830312 1 H s 11 -0.437488 2 O pz + 7 -0.347993 2 O pz 4 -0.169881 2 O s + 12 0.138502 3 H s 1 0.137312 1 H s + 3 0.086726 2 O s + + Vector 7 Occ=0.000000D+00 E= 8.216687D-02 + MO Center= -5.6D-03, 3.7D-15, 5.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.065425 1 H s 13 -1.058939 3 H s + 9 0.678130 2 O px 5 0.468831 2 O px + 1 0.147811 1 H s 12 -0.147540 3 H s + + Vector 8 Occ=0.000000D+00 E= 7.450261D-01 + MO Center= 8.5D-01, -1.6D-10, 4.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.201446 3 H s 13 -1.171539 3 H s + 7 -0.438060 2 O pz 8 0.319481 2 O s + 11 0.276790 2 O pz 5 -0.199880 2 O px + 4 -0.154696 2 O s 2 0.139160 1 H s + 1 -0.085112 1 H s 9 -0.043221 2 O px + + Vector 9 Occ=0.000000D+00 E= 7.457350D-01 + MO Center= -8.5D-01, -1.3D-10, 4.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.206274 1 H s 2 -1.175637 1 H s + 7 -0.422344 2 O pz 8 0.305470 2 O s + 11 0.265680 2 O pz 5 0.207463 2 O px + 13 0.184200 3 H s 4 -0.148459 2 O s + 12 -0.131800 3 H s 9 0.047338 2 O px + + Vector 10 Occ=0.000000D+00 E= 8.287176D-01 + MO Center= -4.4D-04, 6.5D-10, -1.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.038085 2 O py 6 0.960423 2 O py + + Vector 11 Occ=0.000000D+00 E= 9.004746D-01 + MO Center= 5.3D-04, -2.8D-10, -2.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.098728 2 O pz 7 -0.726462 2 O pz + 1 -0.506587 1 H s 12 -0.505219 3 H s + 4 0.483512 2 O s 8 -0.268785 2 O s + 13 0.153482 3 H s 2 0.151462 1 H s + 3 -0.069038 2 O s + + Vector 12 Occ=0.000000D+00 E= 9.910827D-01 + MO Center= -1.2D-03, 2.9D-14, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.653043 2 O px 5 -0.933138 2 O px + 2 0.650447 1 H s 13 -0.648078 3 H s + 12 -0.216548 3 H s 1 0.214366 1 H s + + Vector 13 Occ=0.000000D+00 E= 1.342644D+00 + MO Center= -5.3D-04, -1.1D-10, 2.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.466832 2 O s 4 -1.630925 2 O s + 11 0.819185 2 O pz 2 -0.508372 1 H s + 13 -0.505636 3 H s 1 -0.451455 1 H s + 12 -0.451599 3 H s 7 -0.227964 2 O pz + 3 0.063770 2 O s + + + center of mass + -------------- + x = -0.00069810 y = 0.00000000 z = -0.10142591 + + moments of inertia (a.u.) + ------------------ + 2.645998699920 0.000000000000 -0.003776648166 + 0.000000000000 7.666471148207 0.000000000000 + -0.003776648166 0.000000000000 5.020472448287 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000292 0.003082 0.003082 -0.005873 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 0.973963 0.458644 0.458644 0.056674 + + 2 2 0 0 -3.105696 -4.043596 -4.043596 4.981495 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000308 -0.001568 -0.001568 0.003445 + 2 0 2 0 -5.529622 -2.764811 -2.764811 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.619404 -3.492386 -3.492386 2.365369 + + NWChem TDDFT Module + ------------------- + + + h2o + + + General Information + ------------------- + No. of orbitals : 26 + Alpha orbitals : 13 + Beta orbitals : 13 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 13 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 10 + Max subspacesize : 6000 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Incore multiple tensor contraction + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 52428631 doubles + Available MA space size is 18872828 doubles + Length of a trial vector is 40 + Estimated peak GA usage is 734427 doubles + Estimated peak MA usage is 51000 doubles + + 10 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 a -0.224 0.002 6.145 + 2 1 4 6 a -0.295 0.002 8.078 + 3 1 5 7 a -0.224 0.082 8.320 + 4 1 4 7 a -0.295 0.082 10.252 + 5 1 3 6 a -0.446 0.002 12.192 + 6 1 3 7 a -0.446 0.082 14.367 + 7 1 2 6 a -0.882 0.002 24.061 + 8 1 2 7 a -0.882 0.082 26.235 + 9 1 5 8 a -0.224 0.745 26.357 + 10 1 5 9 a -0.224 0.746 26.376 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 10 0 0.30E+00 0.10+100 0.3 + 2 20 2 0.43E-01 0.56E-01 0.3 + 3 28 6 0.41E-02 0.30E-02 0.3 + 4 32 10 0.38E-04 0.14E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -75.810768827754 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 0.243048214 a.u. 6.6137 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.20170 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00018 XZ -0.00000 + Transition Moments YY 0.00000 YZ -0.01295 ZZ -0.00000 + Dipole Oscillator Strength 0.0065920528 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000002331 + Total Oscillator Strength 0.0065922860 + + Occ. 5 a --- Virt. 6 a 0.99961 + ---------------------------------------------------------------------------- + Root 2 singlet a 0.316652225 a.u. 8.6165 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.00107 Z -0.00000 + Transition Moments XX -0.00000 XY 0.14585 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.00029 ZZ -0.00000 + Dipole Oscillator Strength 0.0000002401 + Electric Quadrupole 0.0000000036 + Magnetic Dipole 0.0000004992 + Total Oscillator Strength 0.0000007429 + + Occ. 5 a --- Virt. 7 a 0.99991 + ---------------------------------------------------------------------------- + Root 3 singlet a 0.331523227 a.u. 9.0212 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00183 Y 0.00000 Z 0.69929 + Transition Moments XX 0.88287 XY 0.00000 XZ 0.00069 + Transition Moments YY 0.14428 YZ -0.00000 ZZ 0.41435 + Dipole Oscillator Strength 0.1080775817 + Electric Quadrupole 0.0000000271 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.1080776088 + + Occ. 3 a --- Virt. 7 a -0.18545 + Occ. 4 a --- Virt. 6 a -0.97927 + ---------------------------------------------------------------------------- + Root 4 singlet a 0.412014886 a.u. 11.2115 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.50761 Y -0.00000 Z 0.00184 + Transition Moments XX 0.00142 XY -0.00000 XZ -0.48994 + Transition Moments YY 0.00042 YZ 0.00000 ZZ 0.00153 + Dipole Oscillator Strength 0.0707762310 + Electric Quadrupole 0.0000000894 + Magnetic Dipole 0.0000008941 + Total Oscillator Strength 0.0707772145 + + Occ. 3 a --- Virt. 6 a -0.32529 + Occ. 4 a --- Virt. 7 a -0.94288 + ---------------------------------------------------------------------------- + Root 5 singlet a 0.493762165 a.u. 13.4360 eV + ---------------------------------------------------------------------------- + Transition Moments X 1.39337 Y -0.00000 Z 0.00124 + Transition Moments XX 0.00277 XY -0.00000 XZ 1.26146 + Transition Moments YY 0.00027 YZ -0.00000 ZZ 0.00160 + Dipole Oscillator Strength 0.6390848103 + Electric Quadrupole 0.0000010201 + Magnetic Dipole 0.0000000218 + Total Oscillator Strength 0.6390858521 + + Occ. 3 a --- Virt. 6 a -0.94116 + Occ. 3 a --- Virt. 8 a 0.05125 + Occ. 4 a --- Virt. 7 a 0.31981 + Occ. 4 a --- Virt. 8 a 0.05003 + Occ. 4 a --- Virt. 9 a -0.05176 + ---------------------------------------------------------------------------- + Root 6 singlet a 0.626706701 a.u. 17.0536 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00076 Y -0.00000 Z -0.94228 + Transition Moments XX -2.33409 XY 0.00000 XZ -0.00063 + Transition Moments YY -0.15213 YZ -0.00000 ZZ -0.77876 + Dipole Oscillator Strength 0.3709669545 + Electric Quadrupole 0.0000016543 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.3709686089 + + Occ. 2 a --- Virt. 6 a -0.14963 + Occ. 3 a --- Virt. 7 a -0.94683 + Occ. 3 a --- Virt. 8 a -0.06972 + Occ. 3 a --- Virt. 9 a 0.07235 + Occ. 3 a --- Virt. 12 a -0.05114 + Occ. 4 a --- Virt. 6 a 0.15625 + Occ. 4 a --- Virt. 8 a -0.07990 + Occ. 4 a --- Virt. 9 a -0.07675 + Occ. 4 a --- Virt. 11 a -0.08220 + Occ. 5 a --- Virt. 10 a 0.15233 + ---------------------------------------------------------------------------- + Root 7 singlet a 0.944677268 a.u. 25.7060 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00023 Y 0.00000 Z -0.22523 + Transition Moments XX -1.15285 XY -0.00000 XZ -0.00212 + Transition Moments YY 0.13142 YZ -0.00000 ZZ -0.65873 + Dipole Oscillator Strength 0.0319471759 + Electric Quadrupole 0.0000018839 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0319490599 + + Occ. 2 a --- Virt. 6 a 0.94309 + Occ. 3 a --- Virt. 7 a -0.07488 + Occ. 3 a --- Virt. 12 a -0.05304 + Occ. 4 a --- Virt. 8 a -0.10529 + Occ. 4 a --- Virt. 9 a -0.10165 + Occ. 5 a --- Virt. 10 a 0.27491 + ---------------------------------------------------------------------------- + Root 8 singlet a 0.972413477 a.u. 26.4607 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.01273 Z -0.00000 + Transition Moments XX 0.00000 XY 0.46104 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00321 ZZ 0.00000 + Dipole Oscillator Strength 0.0001050677 + Electric Quadrupole 0.0000010408 + Magnetic Dipole 0.0000006455 + Total Oscillator Strength 0.0001067541 + + Occ. 5 a --- Virt. 8 a 0.71728 + Occ. 5 a --- Virt. 9 a -0.69657 + ---------------------------------------------------------------------------- + Root 9 singlet a 0.983534056 a.u. 26.7633 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.38912 Z 0.00000 + Transition Moments XX -0.00000 XY 0.01632 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.10149 ZZ -0.00000 + Dipole Oscillator Strength 0.0992808750 + Electric Quadrupole 0.0000000535 + Magnetic Dipole 0.0000004366 + Total Oscillator Strength 0.0992813651 + + Occ. 5 a --- Virt. 8 a -0.69590 + Occ. 5 a --- Virt. 9 a -0.71667 + ---------------------------------------------------------------------------- + Root 10 singlet a 1.007880500 a.u. 27.4258 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.25622 Y -0.00000 Z -0.00106 + Transition Moments XX -0.00252 XY -0.00000 XZ 0.65363 + Transition Moments YY -0.00019 YZ 0.00000 ZZ -0.00227 + Dipole Oscillator Strength 0.0441103260 + Electric Quadrupole 0.0000023293 + Magnetic Dipole 0.0000005873 + Total Oscillator Strength 0.0441132426 + + Occ. 2 a --- Virt. 7 a 0.96089 + Occ. 3 a --- Virt. 8 a 0.05814 + Occ. 3 a --- Virt. 9 a 0.05540 + Occ. 4 a --- Virt. 8 a -0.17746 + Occ. 4 a --- Virt. 9 a 0.18165 + + Target root = 1 + Target symmetry = none + Ground state energy = -75.810768827754 + Excitation energy = 0.243048214169 + Excited state energy = -75.567720613585 + + stored tddft:energy -75.567720613584953 + fn_civecs: ./h2o.civecs_singlet + + CI vectors are stored in ./h2o.civecs_singlet + step -2 energy -75.56772061 + gradient -0.064139 + + NWChem DFT Module + ----------------- + + + h2o + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31G 2 2 2s + O 6-31G 5 9 3s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 13 + number of shells: 9 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + H 0.35 45 6.0 434 + O 0.60 49 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +h2o + + Time after variat. SCF: 12.0 + Time prior to 1st pass: 12.0 + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 12 + Stack Space remaining (MW): 26.21 26213964 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -75.8098556083 -8.41D+01 5.95D-04 7.45D-05 12.1 + d= 0,ls=0.0,diis 2 -75.8098679277 -1.23D-05 1.42D-04 2.23D-06 12.2 + d= 0,ls=0.0,diis 3 -75.8098675790 3.49D-07 9.55D-05 6.02D-06 12.3 + d= 0,ls=0.0,diis 4 -75.8098681462 -5.67D-07 7.23D-06 1.63D-08 12.3 + + + Total DFT energy = -75.809868146211 + One electron energy = -121.404813295013 + Coulomb energy = 45.974715598954 + Exchange-Corr. energy = -8.688689692234 + Nuclear repulsion energy = 8.308919242082 + + Numeric. integr. density = 10.000001497072 + + Total iterative time = 0.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.860640D+01 + MO Center= 3.4D-03, 1.5D-15, -1.3D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994185 2 O s 4 0.032914 2 O s + + Vector 2 Occ=2.000000D+00 E=-8.805001D-01 + MO Center= 6.7D-03, 4.2D-13, 9.7D-02, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.482872 2 O s 4 0.457111 2 O s + 3 -0.212039 2 O s 7 0.149655 2 O pz + 12 0.129723 3 H s 1 0.126056 1 H s + 11 0.082680 2 O pz + + Vector 3 Occ=2.000000D+00 E=-4.438427D-01 + MO Center= -3.0D-03, 3.0D-16, 1.2D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.509878 2 O px 9 0.258054 2 O px + 1 -0.243844 1 H s 12 0.244573 3 H s + 2 -0.172933 1 H s 13 0.171334 3 H s + + Vector 4 Occ=2.000000D+00 E=-2.954436D-01 + MO Center= 2.0D-03, 3.3D-13, -2.1D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.530624 2 O pz 8 -0.377176 2 O s + 11 0.369276 2 O pz 4 -0.201304 2 O s + 1 0.143600 1 H s 12 0.143220 3 H s + 2 0.137966 1 H s 13 0.136068 3 H s + 3 0.093251 2 O s + + Vector 5 Occ=2.000000D+00 E=-2.234429D-01 + MO Center= 3.4D-03, -9.3D-13, -1.3D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.643344 2 O py 10 0.508139 2 O py + + Vector 6 Occ=0.000000D+00 E= 5.039827D-04 + MO Center= -3.6D-02, 1.7D-13, 5.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.886773 2 O s 2 0.844947 1 H s + 13 0.809891 3 H s 11 -0.438677 2 O pz + 7 -0.350701 2 O pz 4 -0.169222 2 O s + 1 0.143432 1 H s 12 0.134275 3 H s + 3 0.086251 2 O s + + Vector 7 Occ=0.000000D+00 E= 7.988165D-02 + MO Center= 4.2D-02, -4.6D-17, 5.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -1.077556 3 H s 2 1.028308 1 H s + 9 0.674307 2 O px 5 0.469748 2 O px + 12 -0.150810 3 H s 1 0.148604 1 H s + 8 0.030284 2 O s + + Vector 8 Occ=0.000000D+00 E= 7.399467D-01 + MO Center= -8.5D-01, -2.4D-13, 4.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.191177 1 H s 2 -1.179588 1 H s + 7 -0.448260 2 O pz 8 0.342368 2 O s + 11 0.289829 2 O pz 5 0.192688 2 O px + 4 -0.161816 2 O s 13 0.099545 3 H s + 12 -0.038443 3 H s + + Vector 9 Occ=0.000000D+00 E= 7.452291D-01 + MO Center= 8.4D-01, -1.4D-13, 4.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.208154 3 H s 13 -1.182563 3 H s + 7 -0.406481 2 O pz 8 0.292150 2 O s + 11 0.254031 2 O pz 2 0.231296 1 H s + 5 -0.213703 2 O px 1 -0.175639 1 H s + 4 -0.141848 2 O s 9 -0.044570 2 O px + + Vector 10 Occ=0.000000D+00 E= 8.286508D-01 + MO Center= 3.4D-03, 7.6D-13, -1.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.038191 2 O py 6 0.960289 2 O py + + Vector 11 Occ=0.000000D+00 E= 9.012940D-01 + MO Center= -4.0D-03, -1.3D-13, -2.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.094788 2 O pz 7 -0.727692 2 O pz + 12 -0.506641 3 H s 1 -0.496609 1 H s + 4 0.490426 2 O s 8 -0.283914 2 O s + 2 0.162048 1 H s 13 0.146985 3 H s + 3 -0.069005 2 O s + + Vector 12 Occ=0.000000D+00 E= 9.903328D-01 + MO Center= 9.1D-03, -4.4D-18, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.645312 2 O px 5 -0.932337 2 O px + 13 -0.645673 3 H s 2 0.627933 1 H s + 1 0.226968 1 H s 12 -0.210860 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.342471D+00 + MO Center= 4.0D-03, -2.5D-13, 2.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.451162 2 O s 4 -1.627068 2 O s + 11 0.822817 2 O pz 13 -0.509999 3 H s + 2 -0.489434 1 H s 1 -0.454499 1 H s + 12 -0.453521 3 H s 7 -0.232490 2 O pz + 3 0.063848 2 O s + + + center of mass + -------------- + x = 0.00531177 y = 0.00000000 z = -0.10728383 + + moments of inertia (a.u.) + ------------------ + 2.692173085642 0.000000000000 0.028937021564 + 0.000000000000 7.738145017813 0.000000000000 + 0.028937021564 0.000000000000 5.045971932171 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.002176 -0.023430 -0.023430 0.044684 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.974565 0.483584 0.483584 0.007396 + + 2 2 0 0 -3.114547 -4.060762 -4.060762 5.006977 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.002351 0.012130 0.012130 -0.026611 + 2 0 2 0 -5.537319 -2.768660 -2.768660 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.622991 -3.514658 -3.514658 2.406326 + + NWChem TDDFT Module + ------------------- + + + h2o + + + General Information + ------------------- + No. of orbitals : 26 + Alpha orbitals : 13 + Beta orbitals : 13 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 13 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 10 + Max subspacesize : 6000 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Incore multiple tensor contraction + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 52428631 doubles + Available MA space size is 18872828 doubles + Length of a trial vector is 40 + Estimated peak GA usage is 734427 doubles + Estimated peak MA usage is 51000 doubles + + 10 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 a -0.223 0.001 6.094 + 2 1 4 6 a -0.295 0.001 8.053 + 3 1 5 7 a -0.223 0.080 8.254 + 4 1 4 7 a -0.295 0.080 10.213 + 5 1 3 6 a -0.444 0.001 12.091 + 6 1 3 7 a -0.444 0.080 14.251 + 7 1 2 6 a -0.881 0.001 23.973 + 8 1 2 7 a -0.881 0.080 26.133 + 9 1 5 8 a -0.223 0.740 26.215 + 10 1 5 9 a -0.223 0.745 26.359 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 10 0 0.29E+00 0.10+100 0.3 + 2 20 1 0.44E-01 0.56E-01 0.3 + 3 29 6 0.30E-02 0.30E-02 0.3 + 4 33 10 0.45E-04 0.45E-05 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -75.809868146211 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 0.241235757 a.u. 6.5644 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.19951 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00144 XZ -0.00000 + Transition Moments YY -0.00000 YZ -0.00958 ZZ 0.00000 + Dipole Oscillator Strength 0.0064012573 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000002391 + Total Oscillator Strength 0.0064014964 + + Occ. 5 a --- Virt. 6 a 0.99962 + ---------------------------------------------------------------------------- + Root 2 singlet a 0.314367371 a.u. 8.5544 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00803 Z 0.00000 + Transition Moments XX 0.00000 XY 0.14097 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.00207 ZZ 0.00000 + Dipole Oscillator Strength 0.0000135276 + Electric Quadrupole 0.0000000033 + Magnetic Dipole 0.0000005070 + Total Oscillator Strength 0.0000140379 + + Occ. 5 a --- Virt. 7 a 0.99991 + ---------------------------------------------------------------------------- + Root 3 singlet a 0.331337910 a.u. 9.0162 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.01391 Y 0.00000 Z -0.70171 + Transition Moments XX -0.88658 XY 0.00000 XZ 0.00520 + Transition Moments YY -0.14514 YZ -0.00000 ZZ -0.40996 + Dipole Oscillator Strength 0.1088088969 + Electric Quadrupole 0.0000000274 + Magnetic Dipole 0.0000000005 + Total Oscillator Strength 0.1088089247 + + Occ. 3 a --- Virt. 7 a 0.19091 + Occ. 4 a --- Virt. 6 a 0.97811 + ---------------------------------------------------------------------------- + Root 4 singlet a 0.410644014 a.u. 11.1742 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.49456 Y 0.00000 Z -0.01426 + Transition Moments XX -0.01137 XY 0.00000 XZ -0.47640 + Transition Moments YY -0.00328 YZ 0.00000 ZZ -0.01183 + Dipole Oscillator Strength 0.0670139351 + Electric Quadrupole 0.0000000837 + Magnetic Dipole 0.0000009148 + Total Oscillator Strength 0.0670149336 + + Occ. 3 a --- Virt. 6 a -0.33929 + Occ. 4 a --- Virt. 7 a -0.93793 + ---------------------------------------------------------------------------- + Root 5 singlet a 0.491065214 a.u. 13.3626 eV + ---------------------------------------------------------------------------- + Transition Moments X 1.40915 Y -0.00000 Z -0.00940 + Transition Moments XX -0.02105 XY 0.00000 XZ 1.27722 + Transition Moments YY -0.00202 YZ -0.00000 ZZ -0.01208 + Dipole Oscillator Strength 0.6501020562 + Electric Quadrupole 0.0000010287 + Magnetic Dipole 0.0000000163 + Total Oscillator Strength 0.6501031012 + + Occ. 3 a --- Virt. 6 a -0.93593 + Occ. 3 a --- Virt. 8 a 0.05435 + Occ. 4 a --- Virt. 7 a 0.33381 + Occ. 4 a --- Virt. 9 a 0.05362 + ---------------------------------------------------------------------------- + Root 6 singlet a 0.624088851 a.u. 16.9823 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00578 Y 0.00000 Z -0.95624 + Transition Moments XX -2.34949 XY 0.00000 XZ 0.00475 + Transition Moments YY -0.15371 YZ -0.00000 ZZ -0.78384 + Dipole Oscillator Strength 0.3804533703 + Electric Quadrupole 0.0000016547 + Magnetic Dipole 0.0000000002 + Total Oscillator Strength 0.3804550251 + + Occ. 2 a --- Virt. 6 a -0.15065 + Occ. 3 a --- Virt. 7 a -0.94534 + Occ. 3 a --- Virt. 8 a 0.06802 + Occ. 3 a --- Virt. 9 a -0.07530 + Occ. 3 a --- Virt. 12 a -0.05104 + Occ. 4 a --- Virt. 6 a 0.16143 + Occ. 4 a --- Virt. 8 a -0.08391 + Occ. 4 a --- Virt. 9 a -0.07405 + Occ. 4 a --- Virt. 11 a -0.08216 + Occ. 5 a --- Virt. 10 a 0.15270 + ---------------------------------------------------------------------------- + Root 7 singlet a 0.942327601 a.u. 25.6420 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00175 Y -0.00000 Z -0.22622 + Transition Moments XX -1.15878 XY 0.00000 XZ 0.01650 + Transition Moments YY 0.12851 YZ 0.00000 ZZ -0.66646 + Dipole Oscillator Strength 0.0321501153 + Electric Quadrupole 0.0000018812 + Magnetic Dipole 0.0000000003 + Total Oscillator Strength 0.0321519967 + + Occ. 2 a --- Virt. 6 a 0.94345 + Occ. 3 a --- Virt. 7 a -0.07561 + Occ. 3 a --- Virt. 12 a -0.05352 + Occ. 4 a --- Virt. 8 a -0.10758 + Occ. 4 a --- Virt. 9 a -0.09870 + Occ. 5 a --- Virt. 10 a 0.27334 + ---------------------------------------------------------------------------- + Root 8 singlet a 0.969006421 a.u. 26.3680 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.09122 Z -0.00000 + Transition Moments XX -0.00000 XY -0.44224 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.02293 ZZ -0.00000 + Dipole Oscillator Strength 0.0053757722 + Electric Quadrupole 0.0000009501 + Magnetic Dipole 0.0000006159 + Total Oscillator Strength 0.0053773382 + + Occ. 5 a --- Virt. 8 a 0.82857 + Occ. 5 a --- Virt. 9 a -0.55954 + ---------------------------------------------------------------------------- + Root 9 singlet a 0.980775284 a.u. 26.6883 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.37552 Z 0.00000 + Transition Moments XX 0.00000 XY -0.11706 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.09734 ZZ 0.00000 + Dipole Oscillator Strength 0.0922014788 + Electric Quadrupole 0.0000001164 + Magnetic Dipole 0.0000004541 + Total Oscillator Strength 0.0922020494 + + Occ. 5 a --- Virt. 8 a -0.55884 + Occ. 5 a --- Virt. 9 a -0.82815 + ---------------------------------------------------------------------------- + Root 10 singlet a 1.004808951 a.u. 27.3423 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.24951 Y -0.00000 Z -0.00814 + Transition Moments XX -0.01994 XY -0.00000 XZ -0.65960 + Transition Moments YY -0.00105 YZ 0.00000 ZZ -0.01757 + Dipole Oscillator Strength 0.0417458312 + Electric Quadrupole 0.0000023510 + Magnetic Dipole 0.0000005714 + Total Oscillator Strength 0.0417487535 + + Occ. 2 a --- Virt. 7 a -0.96201 + Occ. 3 a --- Virt. 8 a -0.06192 + Occ. 3 a --- Virt. 9 a -0.05147 + Occ. 4 a --- Virt. 8 a -0.17640 + Occ. 4 a --- Virt. 9 a 0.17636 + + Target root = 1 + Target symmetry = none + Ground state energy = -75.809868146211 + Excitation energy = 0.241235756792 + Excited state energy = -75.568632389419 + + stored tddft:energy -75.568632389418724 + fn_civecs: ./h2o.civecs_singlet + + CI vectors are stored in ./h2o.civecs_singlet + step 3 energy -75.56863239 + + NWChem DFT Module + ----------------- + + + h2o + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31G 2 2 2s + O 6-31G 5 9 3s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 13 + number of shells: 9 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + H 0.35 45 6.0 434 + O 0.60 49 5.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +h2o + + Time after variat. SCF: 13.8 + Time prior to 1st pass: 13.8 + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 12 + Stack Space remaining (MW): 26.21 26213964 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -75.8101897816 -8.41D+01 5.97D-04 7.52D-05 13.9 + d= 0,ls=0.0,diis 2 -75.8102021888 -1.24D-05 1.45D-04 2.36D-06 14.0 + d= 0,ls=0.0,diis 3 -75.8102018263 3.62D-07 9.76D-05 6.29D-06 14.1 + d= 0,ls=0.0,diis 4 -75.8102024187 -5.92D-07 7.29D-06 1.66D-08 14.1 + + + Total DFT energy = -75.810202418723 + One electron energy = -121.432527060057 + Coulomb energy = 45.987689458254 + Exchange-Corr. energy = -8.690185567030 + Nuclear repulsion energy = 8.324820750110 + + Numeric. integr. density = 10.000001414412 + + Total iterative time = 0.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.860639D+01 + MO Center= -3.4D-03, 1.4D-15, -1.3D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.994185 2 O s 4 0.032924 2 O s + + Vector 2 Occ=2.000000D+00 E=-8.815833D-01 + MO Center= -6.7D-03, 4.3D-13, 9.7D-02, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.482171 2 O s 4 0.456839 2 O s + 3 -0.211909 2 O s 7 0.150428 2 O pz + 1 0.130224 1 H s 12 0.126555 3 H s + 11 0.082900 2 O pz + + Vector 3 Occ=2.000000D+00 E=-4.438831D-01 + MO Center= 3.0D-03, -2.0D-16, 1.2D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.510309 2 O px 9 0.257947 2 O px + 1 -0.244758 1 H s 12 0.244032 3 H s + 13 0.172984 3 H s 2 -0.171391 1 H s + + Vector 4 Occ=2.000000D+00 E=-2.962073D-01 + MO Center= -2.0D-03, 3.3D-13, -2.1D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.530227 2 O pz 8 -0.378416 2 O s + 11 0.368485 2 O pz 4 -0.201972 2 O s + 1 0.143475 1 H s 12 0.143853 3 H s + 13 0.137582 3 H s 2 0.135688 1 H s + 3 0.093579 2 O s + + Vector 5 Occ=2.000000D+00 E=-2.237150D-01 + MO Center= -3.4D-03, -9.3D-13, -1.3D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.643355 2 O py 10 0.508128 2 O py + + Vector 6 Occ=0.000000D+00 E= 1.112685D-03 + MO Center= 3.6D-02, 1.7D-13, 5.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.889271 2 O s 13 0.846532 3 H s + 2 0.811447 1 H s 11 -0.439757 2 O pz + 7 -0.350805 2 O pz 4 -0.168967 2 O s + 12 0.142233 3 H s 1 0.133074 1 H s + 3 0.086177 2 O s + + Vector 7 Occ=0.000000D+00 E= 8.045546D-02 + MO Center= -4.2D-02, 2.0D-16, 5.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.081178 1 H s 13 -1.031930 3 H s + 9 0.674446 2 O px 5 0.469280 2 O px + 1 0.150805 1 H s 12 -0.148665 3 H s + 8 -0.030325 2 O s + + Vector 8 Occ=0.000000D+00 E= 7.404227D-01 + MO Center= 8.0D-01, -9.1D-14, 4.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.198629 3 H s 13 -1.197622 3 H s + 2 0.366956 1 H s 7 -0.347542 2 O pz + 1 -0.317314 1 H s 8 0.265918 2 O s + 5 -0.231998 2 O px 11 0.228188 2 O pz + 4 -0.124902 2 O s 9 -0.041796 2 O px + + Vector 9 Occ=0.000000D+00 E= 7.460454D-01 + MO Center= -7.9D-01, -3.1D-13, 4.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.164817 1 H s 2 -1.124580 1 H s + 7 -0.504724 2 O pz 8 0.361995 2 O s + 11 0.319865 2 O pz 4 -0.174895 2 O s + 5 0.160517 2 O px 12 0.098174 3 H s + 9 0.044534 2 O px 13 -0.044735 3 H s + + Vector 10 Occ=0.000000D+00 E= 8.285027D-01 + MO Center= -3.4D-03, 7.8D-13, -1.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.038197 2 O py 6 0.960282 2 O py + + Vector 11 Occ=0.000000D+00 E= 9.022100D-01 + MO Center= 4.2D-03, -1.3D-13, -2.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.092956 2 O pz 7 -0.721312 2 O pz + 1 -0.513100 1 H s 12 -0.502812 3 H s + 4 0.496686 2 O s 8 -0.289243 2 O s + 13 0.166609 3 H s 2 0.151003 1 H s + 3 -0.069737 2 O s + + Vector 12 Occ=0.000000D+00 E= 9.894038D-01 + MO Center= -9.5D-03, 1.3D-17, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.643803 2 O px 5 -0.933953 2 O px + 2 0.654336 1 H s 13 -0.636273 3 H s + 12 -0.219550 3 H s 1 0.202733 1 H s + + Vector 13 Occ=0.000000D+00 E= 1.344315D+00 + MO Center= -3.9D-03, -2.4D-13, 2.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.456771 2 O s 4 -1.626165 2 O s + 11 0.830877 2 O pz 2 -0.510673 1 H s + 13 -0.490028 3 H s 1 -0.458891 1 H s + 12 -0.459878 3 H s 7 -0.233138 2 O pz + 3 0.063310 2 O s + + + center of mass + -------------- + x = -0.00531177 y = 0.00000000 z = -0.10904230 + + moments of inertia (a.u.) + ------------------ + 2.706108270637 0.000000000000 -0.028956054971 + 0.000000000000 7.707189646301 0.000000000000 + -0.028956054971 0.000000000000 5.001081375664 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.002172 0.023428 0.023428 -0.044684 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.977182 0.492289 0.492289 -0.007396 + + 2 2 0 0 -3.131829 -4.047132 -4.047132 4.962435 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.002322 -0.012184 -0.012184 0.026690 + 2 0 2 0 -5.534406 -2.767203 -2.767203 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.618266 -3.518524 -3.518524 2.418782 + + NWChem TDDFT Module + ------------------- + + + h2o + + + General Information + ------------------- + No. of orbitals : 26 + Alpha orbitals : 13 + Beta orbitals : 13 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 13 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 10 + Max subspacesize : 6000 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Incore multiple tensor contraction + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 52428631 doubles + Available MA space size is 18872828 doubles + Length of a trial vector is 40 + Estimated peak GA usage is 734427 doubles + Estimated peak MA usage is 51000 doubles + + 10 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 a -0.224 0.001 6.118 + 2 1 4 6 a -0.296 0.001 8.090 + 3 1 5 7 a -0.224 0.080 8.277 + 4 1 4 7 a -0.296 0.080 10.250 + 5 1 3 6 a -0.444 0.001 12.109 + 6 1 3 7 a -0.444 0.080 14.268 + 7 1 2 6 a -0.882 0.001 24.019 + 8 1 2 7 a -0.882 0.080 26.178 + 9 1 5 8 a -0.224 0.740 26.236 + 10 1 5 9 a -0.224 0.746 26.389 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 10 0 0.29E+00 0.10+100 0.3 + 2 20 1 0.43E-01 0.56E-01 0.3 + 3 29 6 0.30E-02 0.27E-02 0.3 + 4 33 10 0.44E-04 0.46E-05 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -75.810202418723 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 0.242044862 a.u. 6.5864 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.20100 Z 0.00000 + Transition Moments XX -0.00000 XY -0.00145 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.01062 ZZ -0.00000 + Dipole Oscillator Strength 0.0065190533 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000002375 + Total Oscillator Strength 0.0065192908 + + Occ. 5 a --- Virt. 6 a -0.99962 + ---------------------------------------------------------------------------- + Root 2 singlet a 0.315177938 a.u. 8.5764 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00806 Z 0.00000 + Transition Moments XX 0.00000 XY 0.14131 XZ -0.00000 + Transition Moments YY 0.00000 YZ -0.00209 ZZ 0.00000 + Dipole Oscillator Strength 0.0000136396 + Electric Quadrupole 0.0000000033 + Magnetic Dipole 0.0000005062 + Total Oscillator Strength 0.0000141492 + + Occ. 5 a --- Virt. 7 a 0.99991 + ---------------------------------------------------------------------------- + Root 3 singlet a 0.332603750 a.u. 9.0506 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.01383 Y 0.00000 Z -0.70338 + Transition Moments XX -0.87600 XY 0.00000 XZ -0.00505 + Transition Moments YY -0.14520 YZ -0.00000 ZZ -0.41147 + Dipole Oscillator Strength 0.1097454045 + Electric Quadrupole 0.0000000268 + Magnetic Dipole 0.0000000005 + Total Oscillator Strength 0.1097454319 + + Occ. 3 a --- Virt. 7 a 0.19104 + Occ. 4 a --- Virt. 6 a 0.97810 + ---------------------------------------------------------------------------- + Root 4 singlet a 0.412029441 a.u. 11.2119 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.49149 Y -0.00000 Z 0.01425 + Transition Moments XX 0.01117 XY 0.00000 XZ -0.47152 + Transition Moments YY 0.00327 YZ 0.00000 ZZ 0.01184 + Dipole Oscillator Strength 0.0664099752 + Electric Quadrupole 0.0000000828 + Magnetic Dipole 0.0000009101 + Total Oscillator Strength 0.0664109682 + + Occ. 3 a --- Virt. 6 a -0.34128 + Occ. 4 a --- Virt. 7 a -0.93720 + ---------------------------------------------------------------------------- + Root 5 singlet a 0.491298430 a.u. 13.3689 eV + ---------------------------------------------------------------------------- + Transition Moments X -1.40359 Y 0.00000 Z -0.00939 + Transition Moments XX -0.02080 XY -0.00000 XZ -1.27395 + Transition Moments YY -0.00203 YZ 0.00000 ZZ -0.01208 + Dipole Oscillator Strength 0.6452842157 + Electric Quadrupole 0.0000010249 + Magnetic Dipole 0.0000000145 + Total Oscillator Strength 0.6452852551 + + Occ. 3 a --- Virt. 6 a 0.93527 + Occ. 3 a --- Virt. 9 a -0.05758 + Occ. 4 a --- Virt. 7 a -0.33582 + Occ. 4 a --- Virt. 8 a -0.06047 + ---------------------------------------------------------------------------- + Root 6 singlet a 0.624576030 a.u. 16.9956 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00585 Y 0.00000 Z -0.95763 + Transition Moments XX -2.33647 XY 0.00000 XZ -0.00479 + Transition Moments YY -0.15355 YZ -0.00000 ZZ -0.78403 + Dipole Oscillator Strength 0.3818626692 + Electric Quadrupole 0.0000016376 + Magnetic Dipole 0.0000000002 + Total Oscillator Strength 0.3818643069 + + Occ. 2 a --- Virt. 6 a -0.14993 + Occ. 3 a --- Virt. 7 a -0.94541 + Occ. 3 a --- Virt. 8 a -0.08335 + Occ. 3 a --- Virt. 9 a 0.05761 + Occ. 3 a --- Virt. 12 a -0.05167 + Occ. 4 a --- Virt. 6 a 0.16168 + Occ. 4 a --- Virt. 8 a -0.06505 + Occ. 4 a --- Virt. 9 a -0.09178 + Occ. 4 a --- Virt. 11 a -0.08113 + Occ. 5 a --- Virt. 10 a 0.15273 + ---------------------------------------------------------------------------- + Root 7 singlet a 0.943773918 a.u. 25.6814 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00174 Y 0.00000 Z 0.22777 + Transition Moments XX 1.14767 XY -0.00000 XZ 0.01645 + Transition Moments YY -0.13158 YZ -0.00000 ZZ 0.66697 + Dipole Oscillator Strength 0.0326445026 + Electric Quadrupole 0.0000018703 + Magnetic Dipole 0.0000000003 + Total Oscillator Strength 0.0326463732 + + Occ. 2 a --- Virt. 6 a -0.94352 + Occ. 3 a --- Virt. 7 a 0.07508 + Occ. 3 a --- Virt. 12 a 0.05359 + Occ. 4 a --- Virt. 8 a 0.08047 + Occ. 4 a --- Virt. 9 a 0.11843 + Occ. 5 a --- Virt. 10 a -0.27483 + ---------------------------------------------------------------------------- + Root 8 singlet a 0.968760232 a.u. 26.3613 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.07501 Z -0.00000 + Transition Moments XX 0.00000 XY -0.44998 XZ 0.00000 + Transition Moments YY -0.00000 YZ 0.01972 ZZ 0.00000 + Dipole Oscillator Strength 0.0036336714 + Electric Quadrupole 0.0000009822 + Magnetic Dipole 0.0000006233 + Total Oscillator Strength 0.0036352769 + + Occ. 5 a --- Virt. 8 a -0.91885 + Occ. 5 a --- Virt. 9 a 0.39416 + ---------------------------------------------------------------------------- + Root 9 singlet a 0.982854362 a.u. 26.7448 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.37804 Z -0.00000 + Transition Moments XX -0.00000 XY -0.09887 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.10307 ZZ -0.00000 + Dipole Oscillator Strength 0.0936429320 + Electric Quadrupole 0.0000001031 + Magnetic Dipole 0.0000004524 + Total Oscillator Strength 0.0936434875 + + Occ. 5 a --- Virt. 8 a 0.39358 + Occ. 5 a --- Virt. 9 a 0.91823 + ---------------------------------------------------------------------------- + Root 10 singlet a 1.006210319 a.u. 27.3804 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.25118 Y 0.00000 Z 0.00814 + Transition Moments XX 0.01966 XY -0.00000 XZ -0.65826 + Transition Moments YY 0.00091 YZ 0.00000 ZZ 0.01746 + Dipole Oscillator Strength 0.0423657746 + Electric Quadrupole 0.0000023512 + Magnetic Dipole 0.0000005844 + Total Oscillator Strength 0.0423687102 + + Occ. 2 a --- Virt. 7 a -0.96128 + Occ. 3 a --- Virt. 9 a -0.06489 + Occ. 4 a --- Virt. 8 a 0.21408 + Occ. 4 a --- Virt. 9 a -0.13283 + + Target root = 1 + Target symmetry = none + Ground state energy = -75.810202418723 + Excitation energy = 0.242044862202 + Excited state energy = -75.568157556521 + + stored tddft:energy -75.568157556520759 + fn_civecs: ./h2o.civecs_singlet + + CI vectors are stored in ./h2o.civecs_singlet + step -3 energy -75.56815756 + gradient -0.023742 + + + TDDFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 H -1.578660 0.000000 0.982351 0.044798 0.000000 -0.024738 + 2 O 0.000000 0.000000 -0.245588 0.000018 0.000000 0.049490 + 3 H 1.578660 0.000000 0.982351 -0.044816 0.000000 -0.024752 + + + + Deleting state for tddft with suffix numg + ./h2o.movecs + + + Task times cpu: 12.1s wall: 12.6s + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +heap block 'gridpts', handle 112, address 0x5563f4bc9ae8: + type of elements: double precision + number of elements: 33554432 + address of client space: 0x5563f4bc9b40 + index for client space: 7690979 + total number of bytes: 268435552 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 1 0 + maximum number of blocks 21 99 + current total bytes 268435552 0 + maximum total bytes 270706616 22510504 + maximum total K-bytes 270707 22511 + maximum total M-bytes 271 23 + + + NWChem Input Module + ------------------- + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 14.9s wall: 15.6s From e35608f325d989cae7d25c8d724da639cf92de3a Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 6 Dec 2022 12:11:22 -0800 Subject: [PATCH 049/134] added tddftgrad_h2o_cis_lda --- travis/run_qas.sh | 1 + 1 file changed, 1 insertion(+) diff --git a/travis/run_qas.sh b/travis/run_qas.sh index 3b366ddc9d..f415fb4412 100755 --- a/travis/run_qas.sh +++ b/travis/run_qas.sh @@ -158,6 +158,7 @@ fi cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_smear cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_he2p_wb97 cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ritddft_pyridine + cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs tddftgrad_h2o_cis_lda cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs au2-sarc-zora-mp cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs x2c-h2se if [[ ! -z "$USE_LIBXC" ]]; then From 59c304679a0eaeb93c91562249bff957a98781ec Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 6 Dec 2022 20:54:31 -0800 Subject: [PATCH 050/134] tddft_grad_tdaloc returning .false. --- .../lr_tddft_grad/tddft_grad_compute_r.F | 31 ++------- .../lr_tddft_grad/tddft_grad_compute_w.F | 29 +------- src/nwdft/lr_tddft_grad/tddft_grad_solve.F | 66 ++++++++++++------- 3 files changed, 48 insertions(+), 78 deletions(-) diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_compute_r.F b/src/nwdft/lr_tddft_grad/tddft_grad_compute_r.F index a2a80a1a41..1d73a23a62 100644 --- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_r.F +++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_r.F @@ -120,7 +120,8 @@ c c c Daniel (2-8-13): This is a local TDA variable, so that we don't need c to change the global tda variable. - logical tdaloc, tdaloc_rtdb + logical tdaloc, tddft_grad_tdaloc + external tddft_grad_tdaloc logical oprint integer g_r_x(2),g_r_org(2) c @@ -283,34 +284,10 @@ c + call errquit(pname//'failed to create g_apby',0,GA_ERR) if (.not.nga_create(mt_dbl,3,idim,'vectors (A-B)Y',ichnk,g_amby)) + call errquit(pname//'failed to create g_amby',0,GA_ERR) -c + tdaloc=tddft_grad_tdaloc(rtdb,tda,lhashf) +c c 2.5 Compute (A+B)X, (A-B)X, (A+B)Y and (A-B)Y c -c Daniel (1-5-13): We manipulate the code here because the -c R vector has the same number of terms for RPA and CIS. This is a -c consequence of (X-Y) = X. It might be a good idea to avoid doing this -c part for the Y vector since Y = 0. Note that the coupling matrix -c expressions H^+[V] and H^-[V] can both be nonzero for CIS, so it isn't -c okay to skip the anti-symmetric part in the tddft_nga_cont routine. -c What CIS does is makes the Y vector contribution zero in the following -c routines. -c Daniel (2-8-13): Set the local TDA variable so that we don't change -c the global one. - if (lhashf) then - if (tda) then - tdaloc = .false. ! For CIS calculations - else - tdaloc = .false. ! For RPA calculations - endif - else - if (tda) then - tdaloc = .true. ! For TDDFT/TDA calculations - else - tdaloc = .false. ! For TDDFT calculations - endif - endif - if (rtdb_get(rtdb,'tddft:tdaloc',mt_log,1,tdaloc_rtdb)) - + tdaloc=tdaloc_rtdb call tddft_nga_cont(rtdb,ihdl_geom,ihdl_bfao,g_x,g_apbx,g_ambx, +nao,ipol,tol2e,tdaloc,oskel,kfac,lhashf,otriplet,nroot,iwhich, +lhascd) diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F b/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F index 05ed99eaf6..026219500b 100644 --- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F +++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F @@ -141,7 +141,8 @@ c parameter (oskel=.false.) double precision Exc(2) ! Exchange-correlation energy c - logical tdaloc, tdaloc_rtdb + logical tdaloc, tddft_grad_tdaloc + external tddft_grad_tdaloc logical doitw,doitz logical doitxpy1,doitxpy2 logical doitxmy1,doitxmy2 @@ -746,31 +747,7 @@ c c c - Compute (A+B)X, (A-B)X, (A+B)Y and (A-B)Y c -c Daniel (1-7-13): We manipulate the code here because the -c R vector has the same number of terms for RPA and CIS. This is a -c consequence of (X-Y) = X. It might be a good idea to avoid doing this -c part for the Y vector since Y = 0. Note that the coupling matrix -c expressions H^+[V] and H^-[V] can both be nonzero for CIS, so it isn't -c okay to skip the anti-symmetric part in the tddft_nga_cont routine. -c What CIS does is makes the Y vector contribution zero in the following -c routines. -c Daniel (2-8-13): Set the local TDA variable so that we don't change -c the global one. - if (lhashf) then - if (tda) then - tdaloc = .false. ! For CIS and TDDFT/TDA (hybrid) calculations - else - tdaloc = .false. ! For RPA and TDDFT (hybrid) calculations - endif - else - if (tda) then - tdaloc = .true. ! For TDDFT/TDA (pure) calculations - else - tdaloc = .false. ! For TDDFT (pure) calculations - endif - endif - if (rtdb_get(rtdb,'tddft:tdaloc',mt_log,1,tdaloc_rtdb)) - + tdaloc=tdaloc_rtdb + tdaloc=tddft_grad_tdaloc(rtdb,tda,lhashf) call tddft_nga_cont(rtdb,ihdl_geom,ihdl_bfao,g_x,g_apbx,g_ambx, + nao,ipol,tol2e,tdaloc,oskel,kfac,lhashf,otriplet,nroots,iwhich, + lhascd) diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_solve.F b/src/nwdft/lr_tddft_grad/tddft_grad_solve.F index 9e0434b880..fc97640fc5 100644 --- a/src/nwdft/lr_tddft_grad/tddft_grad_solve.F +++ b/src/nwdft/lr_tddft_grad/tddft_grad_solve.F @@ -123,7 +123,8 @@ c logical oroot c character*32 pname - logical tdaloc, tdaloc_rtdb + logical tdaloc, tddft_grad_tdaloc + external tddft_grad_tdaloc logical oprint_debug c pname= "tddft_grad_solve: " @@ -135,28 +136,7 @@ c tddft_grad_solve_precond c oroot = ga_nodeid().eq.0 c -c Daniel (1-5-13): For a CIS calculation, we still need to solve the -c full Z vector equation (i.e. we need to have the equation solved when -c B =/= 0). This is confirmed by running an RPA calculation with B = 0, -c since there were no further modifications beyond making B = 0 for -c that formulation of the linear response equations and you obtain the -c correct answer for the CIS gradients that way. -c - if (lhashf) then - if (tda) then - tdaloc = .false. ! For CIS calculations - else - tdaloc = .false. ! For RPA calculations - endif - else - if (tda) then - tdaloc = .true. ! For TDDFT/TDA calculations - else - tdaloc = .false. ! For TDDFT calculations - endif - endif - if (rtdb_get(rtdb,'tddft:tdaloc',mt_log,1,tdaloc_rtdb)) - + tdaloc=tdaloc_rtdb + tdaloc=tddft_grad_tdaloc(rtdb,tda,lhashf) c End test tdg_tol2e = tol2e tdg_kfac = kfac @@ -181,7 +161,6 @@ c End test tdg_g_mo(1) = g_mo(1) tdg_g_mo(2) = g_mo(2) tdg_e_mo = iptr_mo_e -c tdg_tda = tda tdg_tda = tdaloc tdg_oskel = oskel tdg_lhashf = lhashf @@ -278,4 +257,41 @@ c Reset fock_xc:triplet here for restricted triplet calculations endif c end -c $Id$ +c We manipulate the code here because the +c R vector has the same number of terms for RPA and CIS. This is a +c consequence of (X-Y) = X. It might be a good idea to avoid doing this +c part for the Y vector since Y = 0. Note that the coupling matrix +c expressions H^+[V] and H^-[V] can both be nonzero for CIS, so it isn't +c okay to skip the anti-symmetric part in the tddft_nga_cont routine. +c What CIS does is makes the Y vector contribution zero in the following +c routines. +c Set the local TDA variable so that we don't change +c the global one. + logical function tddft_grad_tdaloc(rtdb,tda,lhashf) + implicit none +#include "rtdb.fh" +#include "mafdecls.fh" + integer rtdb + logical tda + logical lhashf +c + logical tdaloc_rtdb +c + if (lhashf) then + if (tda) then + tddft_grad_tdaloc = .false. ! For CIS calculations + else + tddft_grad_tdaloc = .false. ! For RPA calculations + endif + else + if (tda) then +cold tddft_grad_tdaloc = .true. ! For TDDFT/TDA calculations + tddft_grad_tdaloc = .false. ! For TDDFT/TDA calculations + else + tddft_grad_tdaloc = .false. ! For TDDFT calculations + endif + endif + if (rtdb_get(rtdb,'tddft:tdaloc',mt_log,1,tdaloc_rtdb)) + + tddft_grad_tdaloc=tdaloc_rtdb + return + end From 980c6773a5db5bedf33e955e5e7c5cada0ee9250 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 6 Dec 2022 20:55:25 -0800 Subject: [PATCH 051/134] tddftgrad_h2o_cis_lda --- QA/doqmtests.mpi | 2 +- QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.nw | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index fca09ad531..387a0c94f7 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -532,7 +532,7 @@ let "myexit+=$?" ./runtests.mpi.unix procs $np h2o2_fde let "myexit+=$?" # tddft gradients -./runtests.mpi.unix procs $np tddftgrad_co_cis tddftgrad_n2 tddftgrad_co tddftgrad_n2_uks tddftgrad_ch2o +./runtests.mpi.unix procs $np tddftgrad_co_cis tddftgrad_n2 tddftgrad_co tddftgrad_n2_uks tddftgrad_ch2o tddftgrad_h2o_cis_lda let "myexit+=$?" # new xc functionals for 7.0.0 ./runtests.mpi.unix procs $np dft_rscan diff --git a/QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.nw b/QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.nw index 6d7128649e..6766b5afb0 100644 --- a/QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.nw +++ b/QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.nw @@ -24,7 +24,7 @@ tddft root 1 end end -set tddft:tdaloc .false. +#set tddft:tdaloc .false. task tddft gradient task tddft gradient numerical From 12842995fe5549a81f4d619a881663829e30a650 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 7 Dec 2022 12:03:22 -0800 Subject: [PATCH 052/134] warning about silent output --- src/tools/GNUmakefile | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/tools/GNUmakefile b/src/tools/GNUmakefile index edb2ad6a73..6f43c9c60f 100644 --- a/src/tools/GNUmakefile +++ b/src/tools/GNUmakefile @@ -721,6 +721,9 @@ $(BUILDDIR)/config.status: $(GA_DIR)/configure $(STAMP_FC) $(STAMP_CC) $(STAMP_D @echo '*** Configuring Parallel Tools ****' @echo '' @(test -d $(BUILDDIR)) || mkdir $(BUILDDIR); + @echo ' ' + @if [ "$V" != "1" ]]; then echo '*** autoconf output redirected to config.log ****' ; echo '*** type make V=1 to get verbose output ***'; fi + @echo ' ' @(cd $(BUILDDIR) && echo $(CONFIGURE_PATH) $(CONFIGURE_ARGS) && $(CONFIGURE_PATH) $(CONFIGURE_ARGS)) || exit 1 $(GA_DIR)/Makefile.in: @echo "No Global Arrays found: Attempting running ./get-tools" From dcaa2c0b1c0dc44a1c0e9384d995e2a2692f0fa2 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 7 Dec 2022 16:57:39 -0800 Subject: [PATCH 053/134] macos fixes --- src/libext/elpa/build_elpa.sh | 17 +++++++++++++---- 1 file changed, 13 insertions(+), 4 deletions(-) diff --git a/src/libext/elpa/build_elpa.sh b/src/libext/elpa/build_elpa.sh index 1020c47e6a..0c36e241a4 100755 --- a/src/libext/elpa/build_elpa.sh +++ b/src/libext/elpa/build_elpa.sh @@ -9,7 +9,6 @@ SHORTVERSION=2021.11.001 VERSION=new_release_2021.11.001 #https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_2020.11.001/elpa-new_release_2020.11.001.tar.gz echo mpif90 is `which mpif90` -export ARFLAGS=rU if [ -f elpa-${VERSION}.tar.gz ]; then echo "using existing" elpa-${VERSION}.tar.gz else @@ -21,8 +20,14 @@ tar xzf elpa-${VERSION}.tar.gz ln -sf elpa-${VERSION} elpa cd elpa UNAME_S=$(uname -s) +if [[ ${UNAME_S} == Linux ]]; then + export ARFLAGS=rU +fi if [[ ${UNAME_S} == Darwin ]]; then - export FORTRAN_CPP=$(find /usr/local/Cellar/gcc/`brew list --versions gcc|cut -c 5-`/bin -name cpp*) +if [[ -z "$HOMEBREW_PREFIX" ]]; then + HOMEBREW_PREFIX=/usr/local +fi + export FORTRAN_CPP=$(find "$HOMEBREW_PREFIX"/Cellar/gcc/`brew list --versions gcc|cut -c 5-`/bin -name cpp*) if ! [ -x "$(command -v $FORTRAN_CPP)" ]; then echo echo cpp from gcc homebrew missing @@ -153,7 +158,11 @@ fi if [ ! -f configure ]; then sh ./autogen.sh -fi +fi +# patch affinity +rm -f check_thread_affinity.patch +wget https://raw.githubusercontent.com/conda-forge/elpa-feedstock/main/recipe/check_thread_affinity.patch +patch -p2 -s -N < check_thread_affinity.patch mkdir -p build cd build if [[ ! -z "${BUILD_SCALAPACK}" ]]; then @@ -197,7 +206,7 @@ unset SCALAPACK_FCFLAGS unset SCALAPACK_LDFLAGS echo mpif90 is `which mpif90` echo MPIF90 is "$MPIF90" - make V=1 -j1 FC=$MPIF90 CC=$MPICC -l0.0001 + make V=0 -j1 FC=$MPIF90 CC=$MPICC -l0.0001 if [[ "$?" != "0" ]]; then echo " " echo "Elpa compilation failed" From 0d496c22d68b9ffbc0c4f1a139f1b0ca18ccd38c Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 7 Dec 2022 17:57:57 -0800 Subject: [PATCH 054/134] python version 3.11 --- .github/workflows/lint_python.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/lint_python.yml b/.github/workflows/lint_python.yml index 5d299d8dfa..d987d531ca 100644 --- a/.github/workflows/lint_python.yml +++ b/.github/workflows/lint_python.yml @@ -14,7 +14,7 @@ jobs: - uses: actions/checkout@v3 - uses: actions/setup-python@v4 with: - python-version: '3.10' + python-version: '3.11' check-latest: true - run: pip install --upgrade pip wheel - run: pip install bandit black codespell flake8 flake8-2020 flake8-bugbear From 5a420b151d6d628f5b5809db6ba41195f6b01528 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 9 Dec 2022 00:13:53 -0800 Subject: [PATCH 055/134] missing square bracket --- src/tools/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/tools/GNUmakefile b/src/tools/GNUmakefile index 6f43c9c60f..423f02a182 100644 --- a/src/tools/GNUmakefile +++ b/src/tools/GNUmakefile @@ -722,7 +722,7 @@ $(BUILDDIR)/config.status: $(GA_DIR)/configure $(STAMP_FC) $(STAMP_CC) $(STAMP_D @echo '' @(test -d $(BUILDDIR)) || mkdir $(BUILDDIR); @echo ' ' - @if [ "$V" != "1" ]]; then echo '*** autoconf output redirected to config.log ****' ; echo '*** type make V=1 to get verbose output ***'; fi + @if [[ "$V" != "1" ]]; then echo '*** autoconf output redirected to config.log ****' ; echo '*** type make V=1 to get verbose output ***'; fi @echo ' ' @(cd $(BUILDDIR) && echo $(CONFIGURE_PATH) $(CONFIGURE_ARGS) && $(CONFIGURE_PATH) $(CONFIGURE_ARGS)) || exit 1 $(GA_DIR)/Makefile.in: From 14e04e83c663ebaad69d704dc062d78df1620e20 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 9 Dec 2022 21:18:01 -0800 Subject: [PATCH 056/134] ifx fix --- src/task/task_bsse.F | 23 +++++++---------------- 1 file changed, 7 insertions(+), 16 deletions(-) diff --git a/src/task/task_bsse.F b/src/task/task_bsse.F index 6520eb8dd6..f704f326de 100644 --- a/src/task/task_bsse.F +++ b/src/task/task_bsse.F @@ -979,15 +979,12 @@ c----------------------------------------------------------------------- bsse_error = 0.0d0 - i = 1 + do j = 1, nmon,2 - do j = 1, nmon - - m_error(j) = mon_energy(i) - mon_energy(i+1) + m_error(j) = mon_energy(j) - mon_energy(j+1) bsse_error = bsse_error + m_error(j) - i= i + 2 - enddo + enddo final_spr_energy = spr_energy + bsse_error c @@ -1270,11 +1267,8 @@ c----------------------------------------------------------------------- bsse_error = 0.0d0 - i = 1 - - do j = 1, nmon - bsse_error = bsse_error + mon_energy(i) - mon_energy(i+1) - i= i + 2 + do j = 1, nmon,2 + bsse_error = bsse_error + mon_energy(j) - mon_energy(j+1) enddo c @@ -1605,13 +1599,10 @@ c c bsse_error = 0.0d0 - i = 1 + do j = 1, nmon,22 - do j = 1, nmon - - m_error(j) = mon_energy(i) - mon_energy(i+1) + m_error(j) = mon_energy(j) - mon_energy(j+1) bsse_error = bsse_error + m_error(j) - i= i + 2 enddo c From 8197acccc87ebaa1c76e1449e29443ea8d45de1c Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 10 Dec 2022 00:36:17 -0800 Subject: [PATCH 057/134] ifx fix --- src/task/task_bsse.F | 31 ++++++++++++++++--------------- 1 file changed, 16 insertions(+), 15 deletions(-) diff --git a/src/task/task_bsse.F b/src/task/task_bsse.F index f704f326de..3e7c931b2b 100644 --- a/src/task/task_bsse.F +++ b/src/task/task_bsse.F @@ -660,6 +660,7 @@ c double precision c(3,mx_atm) double precision ctmp(3,mx_atm) logical allbq + integer lenb c logical bsse_rtdb_store external bsse_rtdb_store @@ -687,14 +688,22 @@ c c c initialize all centers as bqX c - tag_new(l) = 'bq' // tag_old(l) - q_new(l) = 0.0d0 + lenb=inp_strlen(tag_old(l)) + write(6,*) ' lenb ',lenb + tag_new(l)= ' ' + tag_new(l)(1:lenb+2) = 'bq' // tag_old(l) + T (1:lenb) + if(lenb.lt.14) tag_new(l)(lenb+3:lenb+3)=' ' + write(6,*) l,'tago ',tag_old(l) + write(6,*) l,'tagn ',tag_new(l) + q_new(l) = 0.0d0 c do k = 1, mon_atm(j) c c only do bsse with atoms c - is_atm = geom_tag_to_element(tag_old(l),symbol,element,atn) + is_atm = geom_tag_to_element(trim(tag_old(l)),symbol, + E element,atn) if ((.not. is_atm) .and. symbol.ne.'bq') $ call errquit('bsse_create_geom: not atom or bq', $ 0,GEOM_ERR) @@ -715,7 +724,8 @@ c Sort out the masses of the various centers c allbq=.true. do l = 1, natoms - is_atm = geom_tag_to_element(tag_new(l),symbol,element,atn) + is_atm = geom_tag_to_element(trim(tag_new(l)), + $ symbol,element,atn) if(symbol.ne.'bq') allbq=.false. if ((.not. is_atm) .and. symbol.ne.'bq') $ call errquit('bsse_create_geom: not atom or bq', @@ -1099,8 +1109,6 @@ c integer rtdb ![input] c integer j,i,l,k,n - integer n_cart - integer n_cartmon integer geom c character*255 vec_dbi, vec_dbo @@ -1225,12 +1233,6 @@ c: evaluate gradient $ call $ errquit('bsse_gradient: error calling task gradient spr', $ 0,UNKNOWN_ERR) - - if (mod(i,2).eq.0) then - n_cartmon=n_cart - else - n_cartmon=3*mon_atm(j) - endif c c: mix monomers grads with supermolecule grad if (mod(i,2).eq.0) then @@ -1260,7 +1262,6 @@ c c enddo - c----------------------------------------------------------------------- c Evaluate supermolecular energy free of BSSE c----------------------------------------------------------------------- @@ -1268,7 +1269,7 @@ c----------------------------------------------------------------------- bsse_error = 0.0d0 do j = 1, nmon,2 - bsse_error = bsse_error + mon_energy(j) - mon_energy(j+1) + bsse_error = bsse_error+(mon_energy(j) - mon_energy(j+1)) enddo c @@ -1599,7 +1600,7 @@ c c bsse_error = 0.0d0 - do j = 1, nmon,22 + do j = 1, nmon,2 m_error(j) = mon_energy(j) - mon_energy(j+1) bsse_error = bsse_error + m_error(j) From 5171944cc24f20661621931bf9d8abd0f55f2a74 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 10 Dec 2022 14:06:28 -0800 Subject: [PATCH 058/134] completing f4a9d826787a1fbde1917f1448b390aee9996f22 --- src/task/task_bsse.F | 7 ++----- 1 file changed, 2 insertions(+), 5 deletions(-) diff --git a/src/task/task_bsse.F b/src/task/task_bsse.F index 3e7c931b2b..073eb140c8 100644 --- a/src/task/task_bsse.F +++ b/src/task/task_bsse.F @@ -689,20 +689,17 @@ c c initialize all centers as bqX c lenb=inp_strlen(tag_old(l)) - write(6,*) ' lenb ',lenb tag_new(l)= ' ' tag_new(l)(1:lenb+2) = 'bq' // tag_old(l) T (1:lenb) if(lenb.lt.14) tag_new(l)(lenb+3:lenb+3)=' ' - write(6,*) l,'tago ',tag_old(l) - write(6,*) l,'tagn ',tag_new(l) q_new(l) = 0.0d0 c do k = 1, mon_atm(j) c c only do bsse with atoms c - is_atm = geom_tag_to_element(trim(tag_old(l)),symbol, + is_atm = geom_tag_to_element(tag_old(l),symbol, E element,atn) if ((.not. is_atm) .and. symbol.ne.'bq') $ call errquit('bsse_create_geom: not atom or bq', @@ -724,7 +721,7 @@ c Sort out the masses of the various centers c allbq=.true. do l = 1, natoms - is_atm = geom_tag_to_element(trim(tag_new(l)), + is_atm = geom_tag_to_element(tag_new(l), $ symbol,element,atn) if(symbol.ne.'bq') allbq=.false. if ((.not. is_atm) .and. symbol.ne.'bq') From c13c48cc2e58b8854de14659fc2c3dcd2a7e7b47 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 10 Dec 2022 19:34:26 -0800 Subject: [PATCH 059/134] fixes for asan --- src/nwdft/grid/grid_acc_def.F | 8 ++++++-- src/nwdft/grid/grid_atom_type_info.F | 8 ++++++-- 2 files changed, 12 insertions(+), 4 deletions(-) diff --git a/src/nwdft/grid/grid_acc_def.F b/src/nwdft/grid/grid_acc_def.F index a3080b34a0..6dfd193d91 100644 --- a/src/nwdft/grid/grid_acc_def.F +++ b/src/nwdft/grid/grid_acc_def.F @@ -25,7 +25,8 @@ c double precision grid_acc(num_gridtypes) double precision job_grid_acc character*16 element - character*16 tag + character*16 tag, tag_mod + integer lenb double precision eps parameter (eps = 1.d-20) data gridtypes /'xcoarse', 'coarse', 'medium', 'fine', 'xfine', @@ -418,7 +419,10 @@ c c hack for nbo if(tag(3:4).eq.'gh') iptr=5 if(tag(1:1).eq.'X'.or.tag(1:1).eq.'x') iptr=2 - if (.not. geom_tag_to_element(tag(iptr:), symbol, + lenb=inp_strlen(tag) + tag_mod=' ' + tag_mod(1:lenb-iptr+1)=tag(iptr:lenb) + if (.not. geom_tag_to_element(tag_mod, symbol, & element, i_atomic_number)) then if (inp_compare(.false.,tag(1:2),'bq')) then i_atomic_number = 0 diff --git a/src/nwdft/grid/grid_atom_type_info.F b/src/nwdft/grid/grid_atom_type_info.F index 586a8cb726..08e3ba2a16 100644 --- a/src/nwdft/grid/grid_atom_type_info.F +++ b/src/nwdft/grid/grid_atom_type_info.F @@ -26,7 +26,8 @@ c logical same_atom, same_bq, isbq c character*16 element - character*16 tag + character*16 tag,tag_mod + integer lenb character*2 symbol c logical lnewtype @@ -179,7 +180,10 @@ c Hence they should always have i_atomic_number .eq. 0 c no matter what follows the X. c if(tag(1:1).eq.'X'.or.tag(1:1).eq.'x') iptr=2 - if (.not. geom_tag_to_element(tag(iptr:), symbol, + lenb=inp_strlen(tag) + tag_mod=' ' + tag_mod(1:lenb-iptr+1)=tag(iptr:lenb) + if (.not. geom_tag_to_element(tag_mod, symbol, & element, i_atomic_number)) then if (inp_compare(.false.,tag(1:2),'bq')) then if(bqdontcare) then From cfcba1c3dc9f08be1c757a1e2a569ad39b3da565 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 5 Dec 2022 14:23:59 -0800 Subject: [PATCH 060/134] MPI env variables are now ignored unless FORCE_MPI_ENV is set --- src/config/makefile.h | 92 +++++++++++++++++++++++++++++-------------- src/tools/GNUmakefile | 12 +++--- 2 files changed, 68 insertions(+), 36 deletions(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index f99e34adf8..a4eeaff587 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -243,10 +243,10 @@ endif # specified below. Use of MPI requires substituting the tcgmsg-mpi # wrapper for the normal tcgmsg library. # the 2 following environmental variables are need for linking -# LIBMPI - represents the name of mpi library (with -l) -# MPI_LIB - represents the path to the mpi library -#LIBMPI = -lmpich -#MPI_LIB= /usr/local/lib +# NWLIBMPI - represents the name of mpi library (with -l) +# NWMPI_LIB - represents the path to the mpi library +#NWLIBMPI = -lmpich +#NWMPI_LIB= /usr/local/lib #JN: under the new structure, tools should be listed first as # their header files are needed for dependency analysis of @@ -320,10 +320,10 @@ endif ifdef BUILD_MPICH NW_CORE_SUBDIRS += libext PATH := $(NWCHEM_TOP)/src/libext/bin:$(PATH) - MPI_INCLUDE = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include) - MPI_LIB = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib) - LIBMPI = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi) - LIBMPI += $(shell /usr/local/bin/pkg-config --libs-only-L hwloc 2> /dev/null) + NWMPI_INCLUDE = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include) + NWMPI_LIB = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib) + NWLIBMPI = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi) + NWLIBMPI += $(shell /usr/local/bin/pkg-config --libs-only-L hwloc 2> /dev/null) endif @@ -3524,37 +3524,69 @@ endif ifdef USE_MPI #ifeq ($(FC),$(findstring $(FC),mpifrt mpfort mpif77 mpxlf mpif90 ftn scorep-ftn)) ifeq ($(FC),$(findstring $(FC), ftn scorep-ftn)) - LIBMPI = - MPI_INCLUDE = - MPI_LIB = - else + NWLIBMPI = + NWMPI_INCLUDE = + NWMPI_LIB = + else ifdef FORCE_MPI_ENV ifndef MPI_INCLUDE - # check if mpif90 is present - MPIF90YN = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include) - ifeq ($(MPIF90YN),mpif90notfound) - errormpif90: - $(info ) - $(info mpif90 not found. Please add its location to PATH) - $(info e.g. export PATH=/usr/local/bin:/usr/lib64/openmpi/bin:...) - $(info ) - endif - MPI_INCLUDE = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include) - endif + errormpi1: + $(error ) + $(error FORCE_MPI_ENV set but MPI_INCLUDE not set) + $(error ) + else + NWMPI_INCLUDE = $(MPI_INCLUDE) + endif ifndef MPI_LIB - MPI_LIB = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib) - endif + errormpi2: + $(error ) + $(error FORCE_MPI_ENV set but MPI_LIB not set) + $(error ) + else + NWMPI_LIB = $(MPI_LIB) + endif ifndef LIBMPI - LIBMPI = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi) + errormpi3: + $(error ) + $(error FORCE_MPI_ENV set but LIBMPI not set) + $(error ) + else + NWLIBMPI = $(LIBMPI) + endif + else + ifeq ($(shell pwd), $(NWCHEM_TOP)/src) + ifndef FORCE_MPI_ENV + ifdef LIBMPI +$(info ***warning LIBMPI ignored since FORCE_MPI_ENV not set***) + endif + ifdef MPI_LIB +$(info ***warning MPI_LIB ignored since FORCE_MPI_ENV not set***) + endif + ifdef MPI_INCLUDE +$(info ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set***) + endif + endif + endif + # check if mpif90 is present + MPIF90YN = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include) + ifeq ($(MPIF90YN),mpif90notfound) + errormpif90: + $(error ) + $(error mpif90 not found. Please add its location to PATH) + $(error e.g. export PATH=/usr/local/bin:/usr/lib64/openmpi/bin:...) + $(error ) endif + NWMPI_INCLUDE = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include) + NWMPI_LIB = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib) + NWLIBMPI = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi) endif - ifdef MPI_LIB - CORE_LIBS += $(patsubst -L-L%,-L%,-L$(MPI_LIB)) + ifdef NWMPI_LIB + CORE_LIBS += $(patsubst -L-L%,-L%,-L$(NWMPI_LIB)) endif ifdef OLD_GA - CORE_LIBS += -ltcgmsg-mpi $(LIBMPI) + CORE_LIBS += -ltcgmsg-mpi $(NWLIBMPI) else - CORE_LIBS += $(LIBMPI) + CORE_LIBS += $(NWLIBMPI) endif else ifdef OLD_GA diff --git a/src/tools/GNUmakefile b/src/tools/GNUmakefile index 423f02a182..c32e79e500 100644 --- a/src/tools/GNUmakefile +++ b/src/tools/GNUmakefile @@ -318,14 +318,14 @@ endif # SOCKETS ifdef USE_MPI MPI_COMBINED = - ifneq ($(MPI_INCLUDE),) - MPI_COMBINED += $(patsubst -I-I%,-I%,-I${MPI_INCLUDE}) + ifneq ($(NWMPI_INCLUDE),) + MPI_COMBINED += $(patsubst -I-I%,-I%,-I${NWMPI_INCLUDE}) endif - ifneq ($(MPI_LIB),) - MPI_COMBINED += $(patsubst -L-L%,-L%,-L${MPI_LIB}) + ifneq ($(NWMPI_LIB),) + MPI_COMBINED += $(patsubst -L-L%,-L%,-L${NWMPI_LIB}) endif - ifneq ($(LIBMPI),) - MPI_COMBINED += $(LIBMPI) + ifneq ($(NWLIBMPI),) + MPI_COMBINED += $(NWLIBMPI) ifeq ($(ARMCI_NETWORK),ARMCI) MPI_COMBINED += -lpthread endif From c72354338a114f6dbae2312a02098e4fc9eb6cbd Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 5 Dec 2022 15:33:31 -0800 Subject: [PATCH 061/134] MPI env variables are now ignored unless FORCE_MPI_ENV is set --- src/util/GNUmakefile | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/src/util/GNUmakefile b/src/util/GNUmakefile index 09989d6239..c11e9367e8 100644 --- a/src/util/GNUmakefile +++ b/src/util/GNUmakefile @@ -148,9 +148,8 @@ endif ifneq ($(OLD_GA),) EXTRA_OBJ += ga_zgop.o endif -#LIB_DEFINES += -I$(MPI_INCLUDE) -ifneq ($(MPI_INCLUDE),) - LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE)) +ifneq ($(NWMPI_INCLUDE),) + LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(NWMPI_INCLUDE)) endif ifdef USE_VTUNE From 4af6379494094a27143fd5cfc42ce7e8ad8a6683 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 5 Dec 2022 16:00:07 -0800 Subject: [PATCH 062/134] definition of MPI headers moved to config/makefile.h --- src/config/makefile.h | 3 +++ src/nwpw/nwpwlib/C1dB/GNUmakefile | 3 --- src/nwpw/nwpwlib/C3dB/GNUmakefile | 3 --- src/nwpw/nwpwlib/CMatrix/GNUmakefile | 3 --- src/nwpw/nwpwlib/D1dB/GNUmakefile | 3 --- src/nwpw/nwpwlib/D3dB/GNUmakefile | 3 --- src/nwpw/nwpwlib/DMatrix/GNUmakefile | 3 --- src/nwpw/nwpwlib/K1dB/GNUmakefile | 3 --- src/nwpw/nwpwlib/Parallel/GNUmakefile | 3 --- src/util/GNUmakefile | 4 +--- 10 files changed, 4 insertions(+), 27 deletions(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index a4eeaff587..4c8553ebda 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -3580,6 +3580,9 @@ $(info ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set***) NWLIBMPI = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi) endif + ifdef NWMPI_INCLUDE + LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(NWMPI_INCLUDE)) + endif ifdef NWMPI_LIB CORE_LIBS += $(patsubst -L-L%,-L%,-L$(NWMPI_LIB)) endif diff --git a/src/nwpw/nwpwlib/C1dB/GNUmakefile b/src/nwpw/nwpwlib/C1dB/GNUmakefile index 873a336ca3..dcd4031f11 100644 --- a/src/nwpw/nwpwlib/C1dB/GNUmakefile +++ b/src/nwpw/nwpwlib/C1dB/GNUmakefile @@ -42,9 +42,6 @@ endif ifeq ($(USE_MPIF),y) LIB_DEFINES += -DMPI - ifneq ($(MPI_INCLUDE),) - LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE)) - endif else LIB_DEFINES += -DTCGMSG endif diff --git a/src/nwpw/nwpwlib/C3dB/GNUmakefile b/src/nwpw/nwpwlib/C3dB/GNUmakefile index 8b9a97da9a..b726a41d8e 100644 --- a/src/nwpw/nwpwlib/C3dB/GNUmakefile +++ b/src/nwpw/nwpwlib/C3dB/GNUmakefile @@ -47,9 +47,6 @@ endif ifeq ($(USE_MPIF),y) LIB_DEFINES += -DMPI - ifneq ($(MPI_INCLUDE),) - LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE)) - endif else LIB_DEFINES += -DTCGMSG endif diff --git a/src/nwpw/nwpwlib/CMatrix/GNUmakefile b/src/nwpw/nwpwlib/CMatrix/GNUmakefile index a86fd78952..03b7831948 100644 --- a/src/nwpw/nwpwlib/CMatrix/GNUmakefile +++ b/src/nwpw/nwpwlib/CMatrix/GNUmakefile @@ -43,9 +43,6 @@ endif ifeq ($(USE_MPIF),y) LIB_DEFINES += -DMPI - ifneq ($(MPI_INCLUDE),) - LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE)) - endif else LIB_DEFINES += -DTCGMSG endif diff --git a/src/nwpw/nwpwlib/D1dB/GNUmakefile b/src/nwpw/nwpwlib/D1dB/GNUmakefile index 262bdf965f..b64c49033b 100644 --- a/src/nwpw/nwpwlib/D1dB/GNUmakefile +++ b/src/nwpw/nwpwlib/D1dB/GNUmakefile @@ -43,9 +43,6 @@ endif ifeq ($(USE_MPIF),y) LIB_DEFINES += -DMPI - ifneq ($(MPI_INCLUDE),) - LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE)) - endif else LIB_DEFINES += -DTCGMSG endif diff --git a/src/nwpw/nwpwlib/D3dB/GNUmakefile b/src/nwpw/nwpwlib/D3dB/GNUmakefile index 068b424ded..df7b8b7068 100644 --- a/src/nwpw/nwpwlib/D3dB/GNUmakefile +++ b/src/nwpw/nwpwlib/D3dB/GNUmakefile @@ -41,9 +41,6 @@ endif ifeq ($(USE_MPIF),y) LIB_DEFINES += -DMPI - ifneq ($(MPI_INCLUDE),) - LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE)) - endif else USES_BLAS += D3dB-tcgmsg.F LIB_DEFINES += -DTCGMSG diff --git a/src/nwpw/nwpwlib/DMatrix/GNUmakefile b/src/nwpw/nwpwlib/DMatrix/GNUmakefile index 6e6183b30c..6a058e68d5 100644 --- a/src/nwpw/nwpwlib/DMatrix/GNUmakefile +++ b/src/nwpw/nwpwlib/DMatrix/GNUmakefile @@ -43,9 +43,6 @@ endif ifeq ($(USE_MPIF),y) LIB_DEFINES += -DMPI - ifneq ($(MPI_INCLUDE),) - LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE)) - endif else LIB_DEFINES += -DTCGMSG endif diff --git a/src/nwpw/nwpwlib/K1dB/GNUmakefile b/src/nwpw/nwpwlib/K1dB/GNUmakefile index 5b511d48bf..6273f7eed3 100644 --- a/src/nwpw/nwpwlib/K1dB/GNUmakefile +++ b/src/nwpw/nwpwlib/K1dB/GNUmakefile @@ -41,9 +41,6 @@ endif ifeq ($(USE_MPIF),y) LIB_DEFINES += -DMPI - ifneq ($(MPI_INCLUDE),) - LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE)) - endif else LIB_DEFINES += -DTCGMSG endif diff --git a/src/nwpw/nwpwlib/Parallel/GNUmakefile b/src/nwpw/nwpwlib/Parallel/GNUmakefile index 0ea5874712..87ea159c00 100644 --- a/src/nwpw/nwpwlib/Parallel/GNUmakefile +++ b/src/nwpw/nwpwlib/Parallel/GNUmakefile @@ -40,9 +40,6 @@ include ../../../config/makelib.h ifeq ($(USE_MPIF),y) LIB_DEFINES += -DMPI - ifneq ($(MPI_INCLUDE),) - LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE)) - endif ifeq ($(DEV_GA),y) LIB_DEFINES += -DGA_DEV endif diff --git a/src/util/GNUmakefile b/src/util/GNUmakefile index c11e9367e8..db17f3900f 100644 --- a/src/util/GNUmakefile +++ b/src/util/GNUmakefile @@ -148,9 +148,7 @@ endif ifneq ($(OLD_GA),) EXTRA_OBJ += ga_zgop.o endif -ifneq ($(NWMPI_INCLUDE),) - LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(NWMPI_INCLUDE)) -endif + ifdef USE_VTUNE EXTRA_OBJ += vtune_bind.o vtune.o From 9b8784f94a25d1e5f43d944584699a1bbbdae302 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sun, 11 Dec 2022 20:54:01 -0800 Subject: [PATCH 063/134] move build_mpich section --- src/config/makefile.h | 16 +++++++--------- 1 file changed, 7 insertions(+), 9 deletions(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index 4c8553ebda..5f73bb1bf1 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -317,15 +317,6 @@ ifdef BUILD_ELPA endif -ifdef BUILD_MPICH - NW_CORE_SUBDIRS += libext - PATH := $(NWCHEM_TOP)/src/libext/bin:$(PATH) - NWMPI_INCLUDE = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include) - NWMPI_LIB = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib) - NWLIBMPI = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi) - NWLIBMPI += $(shell /usr/local/bin/pkg-config --libs-only-L hwloc 2> /dev/null) -endif - ifndef EXTERNAL_GA_PATH NW_CORE_SUBDIRS += tools @@ -3527,6 +3518,13 @@ ifdef USE_MPI NWLIBMPI = NWMPI_INCLUDE = NWMPI_LIB = + else ifdef BUILD_MPICH + NW_CORE_SUBDIRS += libext + PATH := $(NWCHEM_TOP)/src/libext/bin:$(PATH) + NWMPI_INCLUDE = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include) + NWMPI_LIB = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib) + NWLIBMPI = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi) + NWLIBMPI += $(shell /usr/local/bin/pkg-config --libs-only-L hwloc 2> /dev/null) else ifdef FORCE_MPI_ENV ifndef MPI_INCLUDE errormpi1: From 4b49776db97e7fafbc4f711a4b32f9c3e0348c31 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= Date: Tue, 13 Dec 2022 16:07:30 -0800 Subject: [PATCH 064/134] update [ci skip] --- release.notes.7.2.0 | 25 +++++++++++++------------ 1 file changed, 13 insertions(+), 12 deletions(-) diff --git a/release.notes.7.2.0 b/release.notes.7.2.0 index af8130a852..574fb615b5 100644 --- a/release.notes.7.2.0 +++ b/release.notes.7.2.0 @@ -13,7 +13,7 @@ NWChem 7.2.0 will be released with the latest Global Arrays Toolkit (v5.8.2). NEW FUNCTIONALITY Modules: - Molecular GW + Molecular GW with Gaussian basis Interfaces: * Plumed @@ -24,17 +24,18 @@ env. variable USE_HWOPT: when USE_HWOPT=n all hardware (non-dynamic) optimizatio COSMO updates -ADFT XC method - -New DFT XC functionals - * r2SCAN0 - * r2scan-D3 and rscan-D3 - * n12-sx - * mn15 and mn15-l - * mn12-sx and mm12-l - * revm11 - * wb97, wb97-d3 and wb97x - * r2SCAN, r2SCAN-L +Gaussian DFT module: +* New functionality: Auxiliary Density Functional Theory (ADFT) XC method +* New functionality: Resolution of Identity Time-Dependft DFT (RITDFT) +* New DFT XC functionals + - r2SCAN0 + - r2scan-D3 and rscan-D3 + - n12-sx + - mn15 and mn15-l + - mn12-sx and mm12-l + - revm11 + - wb97, wb97-d3 and wb97x + - r2SCAN, r2SCAN-L From 2fee89ba3d05e44867d8cc27bc70ac64f893c56f Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 13 Dec 2022 15:56:53 -0800 Subject: [PATCH 065/134] output update after commit 0472252ad4bf49aa360a41f2d803e7f1b22b9ebf [ci skip] --- .../libxc_waterdimer_bmk.out | 65365 +++------------- 1 file changed, 9536 insertions(+), 55829 deletions(-) diff --git a/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out b/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out index 8e8ef51c09..cc33bbd854 100644 --- a/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out +++ b/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out @@ -1,13 +1,11 @@ - argument 1 = /home/edo/tahoma/nwchem-ompi/src/w2_bmk.nw + argument 1 = /tahoma/edo/actions-runner/_work/nwchem/nwchem.3678483314.88.ompi41x/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw NWChem w/ OpenMP: maximum threads = 1 - + ============================== echo of input deck ============================== echo start w2_mbk -permanent_dir /tahoma/edo/scr -scratch_dir /big_scratch #https://theochem.weizmann.ac.il/web/papers/BMK/hbonds.txt geometry w2 O -0.06669458 -1.51548186 0.00000000 @@ -44,6 +42,7 @@ noprint "final vectors analysis" multipole end set geometry w1 set lindep:n_dep 0 +set grid:eaf_size_in_dbl 9304257 task dft optimize ignore driver @@ -67,26 +66,26 @@ task dft optimize - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2020 + + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -102,21 +101,21 @@ task dft optimize Job information --------------- - hostname = t81.emsl.pnl.gov - program = /big_scratch/nwchem.edo - date = Mon Jul 12 14:10:11 2021 + hostname = t83.emsl.pnl.gov + program = /opt/nwchem/bin/nwchem + date = Mon Dec 12 17:44:31 2022 - compiled = Mon_Jul_12_12:47:23_2021 - source = /home/edo/tahoma/nwchem-ompi - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-2392-ge887fb6 + compiled = Mon_Dec_12_20:14:36_2022 + source = /nwchem + nwchem branch = 7.2.0 + nwchem revision = N/A ga revision = 5.8.0 use scalapack = T - input = /home/edo/tahoma/nwchem-ompi/src/w2_bmk.nw + input = /tahoma/edo/actions-runner/_work/nwchem/nwchem.3678483314.88.ompi41x/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw prefix = w2_mbk. - data base = /tahoma/edo/scr/w2_mbk.db + data base = ./w2_mbk.db status = startup - nproc = 70 + nproc = 51 time left = -1s @@ -124,27 +123,27 @@ task dft optimize Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 123883399 doubles = 945.2 Mbytes + stack = 123883395 doubles = 945.2 Mbytes + global = 70790513 doubles = 540.1 Mbytes (distinct from heap & stack) + total = 318557307 doubles = 2430.4 Mbytes verify = yes hardfail = no Directory information --------------------- - - 0 permanent = /tahoma/edo/scr + + 0 permanent = . 0 scratch = /big_scratch - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "w2" by 1.889725989 (inverse scale = 0.529177249) @@ -155,19 +154,19 @@ task dft optimize auto-z ------ autoz: The atoms group into disjoint clusters - cluster 1: 1 2 3 - cluster 2: 4 5 6 + cluster 1: 1 2 3 + cluster 2: 4 5 6 Connecting clusters 1 2 via atoms 3 4 r = 1.95 autoz: regenerating connections with new bonds - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "w2" -> "" ------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06767839 1.51331175 0.00000000 @@ -176,13 +175,13 @@ task dft optimize 4 O 8.0000 0.06186349 -1.39054259 0.00000000 5 H 1.0000 -0.41358740 -1.71777240 -0.76387049 6 H 1.0000 -0.41358740 -1.71777240 0.76387049 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 36.6753185594 @@ -190,27 +189,27 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 -0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95570 @@ -226,8 +225,8 @@ task dft optimize 11 Torsion 1 3 4 5 58.13300 12 Torsion 1 3 4 6 -58.13300 13 Torsion 2 1 3 4 180.00000 - - + + XYZ format geometry ------------------- 6 @@ -238,7 +237,7 @@ task dft optimize O 0.06186349 -1.39054259 0.00000000 H -0.41358740 -1.71777240 -0.76387049 H -0.41358740 -1.71777240 0.76387049 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -276,27 +275,27 @@ task dft optimize ------ auto-z ------ - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "w1" -> " " --------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11547716 2 H 1.0000 -0.76373356 0.00000000 -0.46190863 3 H 1.0000 0.76373356 0.00000000 -0.46190863 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1897790219 @@ -304,34 +303,34 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95743 2 Stretch 1 3 0.95743 3 Bend 2 1 3 105.82113 - - + + XYZ format geometry ------------------- 3 @@ -339,7 +338,7 @@ task dft optimize O 0.00000000 0.00000000 0.11547716 H -0.76373356 0.00000000 -0.46190863 H 0.76373356 0.00000000 -0.46190863 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -366,7 +365,7 @@ task dft optimize library name resolved from: environment - library file name is: + library file name is: **** WARNING Zero Coefficient **** on atom " bqO" @@ -391,16 +390,16 @@ task dft optimize * aug-pc-2 on all atoms - + Deleted DRIVER restart files - - - + + + NWChem Geometry Optimization ---------------------------- - - - no constraints, skipping 0.000000000000000E+000 + + + no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000015 rms gradient threshold (grms) = 0.000010 maximum cartesian step threshold (xmax) = 0.000060 @@ -408,7 +407,7 @@ task dft optimize fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 - maximum number of steps (nptopt) = 20 + maximum number of steps (nptopt) = 40 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 @@ -424,38 +423,38 @@ task dft optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "w1" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11547716 2 H 1.0000 -0.76373356 0.00000000 -0.46190863 3 H 1.0000 0.76373356 0.00000000 -0.46190863 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1897790219 @@ -463,25 +462,25 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -516,20 +515,15 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -538,9 +532,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -559,22 +550,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -587,33 +562,9 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -633,7 +584,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -643,28 +593,17 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -677,26 +616,13 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -704,17 +630,12 @@ task dft optimize input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -726,7 +647,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -739,17 +660,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -757,7 +667,6 @@ task dft optimize input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -787,12 +696,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -800,8 +703,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -812,10 +713,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -824,17 +721,11 @@ task dft optimize input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -847,12 +738,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -864,7 +749,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -883,20 +768,20 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -906,30 +791,16 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -942,7 +813,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -963,49 +834,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -1013,71 +859,34 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -1091,12 +900,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1108,20 +911,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -1143,12 +932,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1176,7 +959,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -1194,7 +977,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -1212,24 +995,12 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -1281,25 +1052,16 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -1317,35 +1079,35 @@ task dft optimize 1 S 1.13500000E+01 0.018487 1 S 2.59930000E+00 0.089742 1 S 7.35130000E-01 0.281110 - + 2 S 2.31670000E-01 1.000000 - + 3 S 7.41470000E-02 1.000000 - + 4 S 2.23340000E-02 1.000000 - + 5 P 1.60000000E+00 1.000000 - + 6 P 4.50000000E-01 1.000000 - + 7 P 6.70010000E-02 1.000000 - + 8 D 1.25000000E+00 1.000000 - + 9 D 8.93340000E-02 1.000000 - + bqO --- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.47820000E+04 0.000535 - 1 S 2.21730000E+03 0.004137 + 1 S 2.21730000E+03 0.004138 1 S 5.04740000E+02 0.021245 1 S 1.42870000E+02 0.082453 1 S 4.63000000E+01 0.236710 1 S 1.63370000E+01 0.440390 1 S 5.98280000E+00 0.364650 - + 2 S 2.21730000E+03 -0.000002 2 S 5.04740000E+02 -0.000058 2 S 1.42870000E+02 -0.000795 @@ -1353,46 +1115,46 @@ task dft optimize 2 S 1.63370000E+01 -0.040574 2 S 5.98280000E+00 -0.091594 2 S 1.67180000E+00 0.209400 - + 3 S 6.46620000E-01 1.000000 - + 4 S 2.16690000E-01 1.000000 - + 5 S 6.81410000E-02 1.000000 - + 6 P 6.04240000E+01 0.006895 6 P 1.39350000E+01 0.049005 6 P 4.15310000E+00 0.182550 6 P 1.41580000E+00 0.376330 - + 7 P 4.75490000E-01 1.000000 - + 8 P 1.45290000E-01 1.000000 - + 9 P 4.18710000E-02 1.000000 - + 10 D 2.20000000E+00 1.000000 - + 11 D 6.50000000E-01 1.000000 - + 12 D 1.25610000E-01 1.000000 - + 13 F 1.10000000E+00 1.000000 - + 14 F 1.67480000E-01 1.000000 - + O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.47820000E+04 0.000535 - 1 S 2.21730000E+03 0.004137 + 1 S 2.21730000E+03 0.004138 1 S 5.04740000E+02 0.021245 1 S 1.42870000E+02 0.082453 1 S 4.63000000E+01 0.236710 1 S 1.63370000E+01 0.440390 1 S 5.98280000E+00 0.364650 - + 2 S 2.21730000E+03 -0.000002 2 S 5.04740000E+02 -0.000058 2 S 1.42870000E+02 -0.000795 @@ -1400,34 +1162,34 @@ task dft optimize 2 S 1.63370000E+01 -0.040574 2 S 5.98280000E+00 -0.091594 2 S 1.67180000E+00 0.209400 - + 3 S 6.46620000E-01 1.000000 - + 4 S 2.16690000E-01 1.000000 - + 5 S 6.81410000E-02 1.000000 - + 6 P 6.04240000E+01 0.006895 6 P 1.39350000E+01 0.049005 6 P 4.15310000E+00 0.182550 6 P 1.41580000E+00 0.376330 - + 7 P 4.75490000E-01 1.000000 - + 8 P 1.45290000E-01 1.000000 - + 9 P 4.18710000E-02 1.000000 - + 10 D 2.20000000E+00 1.000000 - + 11 D 6.50000000E-01 1.000000 - + 12 D 1.25610000E-01 1.000000 - + 13 F 1.10000000E+00 1.000000 - + 14 F 1.67480000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -1436,23 +1198,23 @@ task dft optimize 1 S 1.13500000E+01 0.018487 1 S 2.59930000E+00 0.089742 1 S 7.35130000E-01 0.281110 - + 2 S 2.31670000E-01 1.000000 - + 3 S 7.41470000E-02 1.000000 - + 4 S 2.23340000E-02 1.000000 - + 5 P 1.60000000E+00 1.000000 - + 6 P 4.50000000E-01 1.000000 - + 7 P 6.70010000E-02 1.000000 - + 8 D 1.25000000E+00 1.000000 - + 9 D 8.93340000E-02 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -1479,22 +1241,31 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 12 b1 27 b2 18 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1503,7 +1274,7 @@ task dft optimize Caching 1-el integrals tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -1522,14 +1293,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -1542,7 +1313,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1557,7 +1328,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -1568,12 +1339,12 @@ task dft optimize Forcing the number of linearly dependent vectors to be 0 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.78154103 - + Non-variational initial energy ------------------------------ @@ -1582,49 +1353,50 @@ task dft optimize 2-e energy = 36.600358 HOMO = -0.481527 LUMO = 0.008644 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 b2 - + + WARNING: movecs_in_org=atomic not equal to movecs_in=./w2_mbk.movecs Time after variat. SCF: 1.6 Time prior to 1st pass: 1.6 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 545423 + Max. records in memory = 4 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.07 13067068 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.53 114526711 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3899499774 -8.56D+01 7.42D-03 3.89D-01 1.8 - d= 0,ls=0.0,diis 2 -76.3917988321 -1.85D-03 3.20D-03 4.18D-01 1.9 - d= 0,ls=0.0,diis 3 -76.4258010036 -3.40D-02 4.27D-04 8.78D-03 2.0 - d= 0,ls=0.0,diis 4 -76.4265178624 -7.17D-04 1.19D-04 1.39D-04 2.1 - d= 0,ls=0.0,diis 5 -76.4265294140 -1.16D-05 4.13D-05 9.40D-07 2.2 - d= 0,ls=0.0,diis 6 -76.4265296125 -1.99D-07 6.56D-06 2.85D-08 2.3 - d= 0,ls=0.0,diis 7 -76.4265296184 -5.90D-09 1.19D-06 4.95D-10 2.4 - d= 0,ls=0.0,diis 8 -76.4265296185 -1.37D-10 9.64D-08 5.92D-12 2.5 + d= 0,ls=0.0,diis 1 -76.3899499773 -8.56D+01 7.42D-03 3.89D-01 1.7 + d= 0,ls=0.0,diis 2 -76.3917988320 -1.85D-03 3.20D-03 4.18D-01 1.8 + d= 0,ls=0.0,diis 3 -76.4258010036 -3.40D-02 4.27D-04 8.78D-03 1.9 + d= 0,ls=0.0,diis 4 -76.4265178623 -7.17D-04 1.19D-04 1.39D-04 2.0 + d= 0,ls=0.0,diis 5 -76.4265294139 -1.16D-05 4.13D-05 9.40D-07 2.1 + d= 0,ls=0.0,diis 6 -76.4265296124 -1.99D-07 6.56D-06 2.85D-08 2.2 + d= 0,ls=0.0,diis 7 -76.4265296183 -5.90D-09 1.19D-06 4.95D-10 2.3 + d= 0,ls=0.0,diis 8 -76.4265296184 -1.36D-10 9.64D-08 5.92D-12 2.4 - Total DFT energy = -76.426529618510 - One electron energy = -123.077294240799 - Coulomb energy = 46.756046150482 - Exchange-Corr. energy = -9.295060550072 + Total DFT energy = -76.426529618440 + One electron energy = -123.077294240679 + Coulomb energy = 46.756046150418 + Exchange-Corr. energy = -9.295060550057 Nuclear repulsion energy = 9.189779021879 Numeric. integr. density = 10.000000014574 @@ -1632,17 +1404,17 @@ task dft optimize Total iterative time = 0.9s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - + center of mass -------------- @@ -1672,12 +1444,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1708,21 +1474,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1747,12 +1498,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1807,24 +1552,11 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -1838,12 +1570,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1856,37 +1582,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1929,12 +1630,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1953,11 +1648,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -1980,8 +1670,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -1993,7 +1682,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -2020,23 +1709,11 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2049,16 +1726,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2071,25 +1738,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2107,8 +1755,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -2140,12 +1786,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2161,7 +1801,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -2170,12 +1810,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2212,15 +1846,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2245,12 +1870,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2305,12 +1924,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2326,34 +1939,11 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -2361,16 +1951,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -2386,12 +1966,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2404,12 +1978,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -2426,13 +1994,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -2451,34 +2012,17 @@ task dft optimize input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -2493,7 +2037,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + General Information ------------------- SCF calculation type: DFT @@ -2512,14 +2056,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -2532,7 +2076,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2547,7 +2091,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -2556,12 +2100,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -2576,15 +2120,15 @@ task dft optimize 1 O 0.000000 0.000000 0.218220 0.000000 0.000000 0.000242 2 H -1.443247 0.000000 -0.872881 -0.001243 0.000000 -0.000121 3 H 1.443247 0.000000 -0.872881 0.001243 0.000000 -0.000121 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.05 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.05 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @@ -2597,154 +2141,22 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95743 0.00106 2 Stretch 1 3 0.95743 0.00106 3 Bend 2 1 3 105.82113 0.00063 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -2812,17 +2224,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -3056,7 +2457,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -3328,12 +2728,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -3358,12 +2752,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -3376,78 +2764,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -3467,14 +2783,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 12 b1 27 b2 18 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3493,14 +2809,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -3513,7 +2829,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3528,7 +2844,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -3544,63 +2860,63 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 b2 - + Time after variat. SCF: 3.0 Time prior to 1st pass: 3.0 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 545423 + Max. records in memory = 4 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.07 13067068 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.53 114526447 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.4265309686 -8.56D+01 6.92D-05 4.08D-05 3.1 d= 0,ls=0.0,diis 2 -76.4265338654 -2.90D-06 2.56D-05 4.87D-06 3.2 d= 0,ls=0.0,diis 3 -76.4265339359 -7.05D-08 8.08D-06 4.06D-06 3.3 - d= 0,ls=0.0,diis 4 -76.4265342620 -3.26D-07 2.11D-06 8.24D-09 3.4 - d= 0,ls=0.0,diis 5 -76.4265342629 -8.97D-10 6.17D-07 2.66D-10 3.6 + d= 0,ls=0.0,diis 4 -76.4265342621 -3.26D-07 2.11D-06 8.24D-09 3.4 + d= 0,ls=0.0,diis 5 -76.4265342629 -8.98D-10 6.17D-07 2.66D-10 3.5 - Total DFT energy = -76.426534262922 - One electron energy = -123.104372394031 - Coulomb energy = 46.768870612644 - Exchange-Corr. energy = -9.296672374843 - Nuclear repulsion energy = 9.205639893308 + Total DFT energy = -76.426534262950 + One electron energy = -123.104372394352 + Coulomb energy = 46.768870612755 + Exchange-Corr. energy = -9.296672374851 + Nuclear repulsion energy = 9.205639893498 Numeric. integr. density = 10.000000014248 - Total iterative time = 0.6s + Total iterative time = 0.5s + - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - + center of mass -------------- @@ -3608,135 +2924,65 @@ task dft optimize moments of inertia (a.u.) ------------------ - 2.143197108723 0.000000000000 0.000000000000 - 0.000000000000 6.306633111809 0.000000000000 - 0.000000000000 0.000000000000 4.163436003086 + 2.143197108382 0.000000000000 0.000000000000 + 0.000000000000 6.306633111564 0.000000000000 + 0.000000000000 0.000000000000 4.163436003182 Line search: step= 1.00 grad=-1.4D-05 hess= 9.6D-06 energy= -76.426534 mode=accept new step= 1.00 predicted energy= -76.426534 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 1 -------- - - + + Geometry "geometry" -> "w1" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11657001 2 H 1.0000 -0.76053560 0.00000000 -0.46245506 3 H 1.0000 0.76053560 0.00000000 -0.46245506 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 9.2056398933 + + Effective nuclear repulsion energy (a.u.) 9.2056398935 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0144563740 - + 0.0000000000 0.0000000000 0.0144563736 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -3798,14 +3044,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -3825,180 +3063,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -4083,6 +3147,27 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -4122,7 +3207,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -4226,6 +3310,118 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -4286,21 +3482,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -4361,99 +3542,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -4521,16 +3609,16 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 12 b1 27 b2 18 - + The DFT is already converged - Total DFT energy = -76.426534262922 + Total DFT energy = -76.426534262950 **** WARNING Zero Coefficient **** on atom " O" @@ -4543,16 +3631,8 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -4583,13 +3663,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -4605,36 +3678,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -4650,21 +3693,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -4678,9 +3707,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -4703,99 +3729,30 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -4838,18 +3795,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -4878,9 +3823,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -4895,33 +3837,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -4957,8 +3872,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -4971,10 +3884,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -5000,18 +3909,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5106,6 +4003,7 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -5226,14 +4124,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -5295,18 +4185,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5325,20 +4203,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5368,11 +4232,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -5391,14 +4251,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -5411,7 +4271,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5426,7 +4286,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -5435,12 +4295,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -5455,15 +4315,15 @@ task dft optimize 1 O 0.000000 0.000000 0.220285 0.000000 0.000000 -0.000899 2 H -1.437204 0.000000 -0.873913 0.000644 0.000000 0.000449 3 H 1.437204 0.000000 -0.873913 -0.000644 0.000000 0.000449 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.05 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.05 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @@ -5476,39 +4336,21 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95587 -0.00078 2 Stretch 1 3 0.95587 -0.00078 3 Bend 2 1 3 105.43317 -0.00003 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -5528,12 +4370,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5546,22 +4382,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5580,12 +4400,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5628,20 +4442,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5660,8 +4460,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5680,22 +4478,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5773,30 +4555,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -5816,12 +4574,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5834,30 +4586,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5870,15 +4604,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5933,12 +4658,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5956,9 +4675,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -6014,12 +4730,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6044,20 +4754,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6100,12 +4796,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6117,10 +4807,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -6188,9 +4874,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6215,12 +4898,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6233,27 +4910,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6278,12 +4934,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6296,24 +4946,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6345,14 +4977,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 12 b1 27 b2 18 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6371,14 +5003,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -6391,7 +5023,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6406,7 +5038,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -6422,63 +5054,63 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 b2 - - Time after variat. SCF: 4.2 - Time prior to 1st pass: 4.2 + + Time after variat. SCF: 4.1 + Time prior to 1st pass: 4.1 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 545423 + Max. records in memory = 4 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.07 13067068 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.53 114526711 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265349635 -8.56D+01 1.61D-05 4.89D-06 4.3 - d= 0,ls=0.0,diis 2 -76.4265352879 -3.24D-07 8.11D-06 8.71D-07 4.4 - d= 0,ls=0.0,diis 3 -76.4265353158 -2.79D-08 3.14D-06 5.18D-07 4.5 - d= 0,ls=0.0,diis 4 -76.4265353579 -4.21D-08 7.60D-07 2.93D-09 4.6 - d= 0,ls=0.0,diis 5 -76.4265353582 -3.20D-10 3.46D-07 6.73D-11 4.7 + d= 0,ls=0.0,diis 1 -76.4265349635 -8.56D+01 1.61D-05 4.89D-06 4.2 + d= 0,ls=0.0,diis 2 -76.4265352879 -3.24D-07 8.11D-06 8.71D-07 4.3 + d= 0,ls=0.0,diis 3 -76.4265353157 -2.79D-08 3.14D-06 5.18D-07 4.4 + d= 0,ls=0.0,diis 4 -76.4265353578 -4.21D-08 7.60D-07 2.93D-09 4.5 + d= 0,ls=0.0,diis 5 -76.4265353581 -3.20D-10 3.46D-07 6.73D-11 4.7 - Total DFT energy = -76.426535358192 - One electron energy = -123.091678999930 - Coulomb energy = 46.762612614757 - Exchange-Corr. energy = -9.295918126958 - Nuclear repulsion energy = 9.198449153939 + Total DFT energy = -76.426535358144 + One electron energy = -123.091679000027 + Coulomb energy = 46.762612614790 + Exchange-Corr. energy = -9.295918126954 + Nuclear repulsion energy = 9.198449154048 Numeric. integr. density = 10.000000014294 - Total iterative time = 0.6s + Total iterative time = 0.5s + - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - + center of mass -------------- @@ -6486,76 +5118,64 @@ task dft optimize moments of inertia (a.u.) ------------------ - 2.147074849787 0.000000000000 0.000000000000 - 0.000000000000 6.316465524543 0.000000000000 - 0.000000000000 0.000000000000 4.169390674756 + 2.147074849561 0.000000000000 0.000000000000 + 0.000000000000 6.316465524404 0.000000000000 + 0.000000000000 0.000000000000 4.169390674844 Line search: step= 1.00 grad=-2.2D-06 hess= 1.1D-06 energy= -76.426535 mode=accept new step= 1.00 predicted energy= -76.426535 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 2 -------- - - + + Geometry "geometry" -> "w1" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11691907 2 H 1.0000 -0.76107928 0.00000000 -0.46262959 3 H 1.0000 0.76107928 0.00000000 -0.46262959 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 9.1984491539 + + Effective nuclear repulsion energy (a.u.) 9.1984491540 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0190737301 - + 0.0000000000 0.0000000000 0.0190737298 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -6587,12 +5207,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6677,12 +5291,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6695,12 +5303,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6719,44 +5321,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6787,12 +5351,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6853,12 +5411,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6889,12 +5441,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6907,12 +5453,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -6929,13 +5469,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -6967,21 +5500,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7005,9 +5523,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -7028,20 +5543,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -7061,24 +5562,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7111,21 +5600,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -7169,23 +5643,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7197,21 +5654,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -7231,7 +5673,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -7264,18 +5706,11 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -7289,12 +5724,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7318,19 +5747,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7355,12 +5771,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7379,12 +5789,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -7398,16 +5802,16 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 12 b1 27 b2 18 - + The DFT is already converged - Total DFT energy = -76.426535358192 + Total DFT energy = -76.426535358144 **** WARNING Zero Coefficient **** on atom " O" @@ -7416,30 +5820,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7464,12 +5844,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7488,12 +5862,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7506,12 +5874,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7560,12 +5922,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7602,24 +5958,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7644,24 +5988,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7692,12 +6018,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7728,37 +6048,10 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -7784,8 +6077,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -7810,18 +6101,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -7853,10 +6132,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7909,8 +6184,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -7925,36 +6198,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7995,11 +6238,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -8007,8 +6245,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -8021,21 +6257,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -8049,15 +6270,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8076,16 +6288,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8110,14 +6312,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8166,12 +6360,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8190,12 +6378,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8214,12 +6396,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8229,7 +6405,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -8249,7 +6425,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + General Information ------------------- SCF calculation type: DFT @@ -8268,14 +6444,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -8288,7 +6464,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8303,7 +6479,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -8312,12 +6488,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -8332,19 +6508,19 @@ task dft optimize 1 O 0.000000 0.000000 0.220945 0.000000 0.000000 0.000011 2 H -1.438231 0.000000 -0.874243 -0.000004 0.000000 -0.000006 3 H 1.438231 0.000000 -0.874243 0.000004 0.000000 -0.000006 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.05 | + | CPU | 0.01 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.05 | + | WALL | 0.01 | 0.06 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.42653536 -1.1D-06 0.00001 0.00001 0.00055 0.00103 5.1 +@ 2 -76.42653536 -1.1D-06 0.00001 0.00001 0.00055 0.00103 5.2 ok ok @@ -8353,33 +6529,21 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95662 0.00001 2 Stretch 1 3 0.95662 0.00001 3 Bend 2 1 3 105.42272 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -8439,13 +6603,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -8456,8 +6613,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -8465,30 +6620,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8513,12 +6644,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8536,71 +6661,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -8621,12 +6681,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8644,16 +6698,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -8663,24 +6707,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8703,7 +6735,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -8871,11 +6902,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -8890,18 +6916,11 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -8914,17 +6933,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -8951,21 +6959,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9008,12 +7001,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9025,15 +7012,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -9053,11 +7031,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -9071,23 +7044,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9135,7 +7091,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -9184,13 +7139,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9222,14 +7170,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 12 b1 27 b2 18 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9248,14 +7196,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -9268,7 +7216,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9283,7 +7231,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -9299,60 +7247,60 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 b2 - - Time after variat. SCF: 5.3 - Time prior to 1st pass: 5.3 + + Time after variat. SCF: 5.4 + Time prior to 1st pass: 5.4 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 545423 + Max. records in memory = 4 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.07 13066804 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.53 114526447 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265353583 -8.56D+01 2.45D-07 7.51D-10 5.4 - d= 0,ls=0.0,diis 2 -76.4265353583 -6.70D-11 7.37D-08 7.14D-11 5.5 + d= 0,ls=0.0,diis 1 -76.4265353583 -8.56D+01 2.45D-07 7.51D-10 5.5 + d= 0,ls=0.0,diis 2 -76.4265353584 -6.61D-11 7.37D-08 7.14D-11 5.6 - Total DFT energy = -76.426535358348 - One electron energy = -123.091814387033 - Coulomb energy = 46.762692708688 - Exchange-Corr. energy = -9.295927791121 - Nuclear repulsion energy = 9.198514111118 + Total DFT energy = -76.426535358364 + One electron energy = -123.091814387228 + Coulomb energy = 46.762692708737 + Exchange-Corr. energy = -9.295927791115 + Nuclear repulsion energy = 9.198514111243 Numeric. integr. density = 10.000000014295 - Total iterative time = 0.3s + Total iterative time = 0.2s + - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - + center of mass -------------- @@ -9360,73 +7308,64 @@ task dft optimize moments of inertia (a.u.) ------------------ - 2.146965751511 0.000000000000 0.000000000000 - 0.000000000000 6.316381059185 0.000000000000 - 0.000000000000 0.000000000000 4.169415307674 + 2.146965751191 0.000000000000 0.000000000000 + 0.000000000000 6.316381059029 0.000000000000 + 0.000000000000 0.000000000000 4.169415307838 Line search: - step= 1.00 grad=-2.8D-10 hess= 1.2D-10 energy= -76.426535 mode=accept + step= 1.00 grad=-2.8D-10 hess= 5.8D-11 energy= -76.426535 mode=accept new step= 1.00 predicted energy= -76.426535 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 3 -------- - - + + Geometry "geometry" -> "w1" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11690925 2 H 1.0000 -0.76108153 0.00000000 -0.46262468 3 H 1.0000 0.76108153 0.00000000 -0.46262468 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 9.1985141111 + + Effective nuclear repulsion energy (a.u.) 9.1985141112 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0189438802 - + 0.0000000000 0.0000000000 0.0189438798 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -9438,6 +7377,7 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -9448,11 +7388,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -9473,12 +7409,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9488,24 +7418,15 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9518,7 +7439,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9543,23 +7463,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9569,12 +7478,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -9587,9 +7491,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -9604,37 +7505,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9647,7 +7523,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9660,12 +7535,10 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -9677,16 +7550,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -9698,17 +7561,9 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9726,15 +7581,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -9742,13 +7588,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9767,12 +7606,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9797,12 +7630,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9818,7 +7645,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -9847,9 +7674,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -9887,13 +7711,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9918,12 +7735,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9936,12 +7747,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9965,9 +7770,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -9987,17 +7789,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -10019,12 +7810,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10040,13 +7825,13 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -10055,16 +7840,11 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -10074,18 +7854,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -10103,18 +7871,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10123,14 +7879,11 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -10148,25 +7901,10 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -10181,35 +7919,19 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -10220,6 +7942,8 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -10232,10 +7956,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -10244,13 +7964,13 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -10272,16 +7992,16 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 12 b1 27 b2 18 - + The DFT is already converged - Total DFT energy = -76.426535358348 + Total DFT energy = -76.426535358364 **** WARNING Zero Coefficient **** on atom " O" @@ -10294,16 +8014,8 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10312,28 +8024,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -10346,9 +8036,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -10362,12 +8049,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10383,11 +8064,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -10398,12 +8074,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10415,10 +8085,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -10458,12 +8124,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10482,12 +8142,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10498,11 +8152,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -10535,12 +8184,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10606,7 +8249,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -10638,8 +8280,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10671,37 +8311,11 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10728,17 +8342,9 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -10746,8 +8352,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10768,19 +8372,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -10788,18 +8379,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10812,19 +8391,11 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -10850,29 +8421,12 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -10892,25 +8446,11 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -10925,8 +8465,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -10939,19 +8477,8 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -10976,19 +8503,11 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -11000,15 +8519,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -11019,14 +8529,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -11051,16 +8553,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -11123,7 +8615,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + General Information ------------------- SCF calculation type: DFT @@ -11142,14 +8634,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -11162,7 +8654,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11177,7 +8669,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -11186,12 +8678,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -11206,19 +8698,19 @@ task dft optimize 1 O 0.000000 0.000000 0.220926 0.000000 0.000000 0.000000 2 H -1.438236 0.000000 -0.874234 -0.000000 0.000000 -0.000000 3 H 1.438236 0.000000 -0.874234 0.000000 0.000000 -0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.05 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.05 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.42653536 -1.6D-10 0.00000 0.00000 0.00001 0.00002 6.0 +@ 3 -76.42653536 -2.2D-10 0.00000 0.00000 0.00001 0.00002 6.1 ok ok ok ok @@ -11227,13 +8719,13 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95661 0.00000 2 Stretch 1 3 0.95661 0.00000 3 Bend 2 1 3 105.42428 0.00000 - + ---------------------- Optimization converged @@ -11242,7 +8734,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.42653536 -1.6D-10 0.00000 0.00000 0.00001 0.00002 6.0 +@ 3 -76.42653536 -2.2D-10 0.00000 0.00000 0.00001 0.00002 6.1 ok ok ok ok @@ -11251,70 +8743,70 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95661 0.00000 2 Stretch 1 3 0.95661 0.00000 3 Bend 2 1 3 105.42428 0.00000 - - - + + + Geometry "geometry" -> "w1" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11690925 2 H 1.0000 -0.76108153 0.00000000 -0.46262468 3 H 1.0000 0.76108153 0.00000000 -0.46262468 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 9.1985141111 + + Effective nuclear repulsion energy (a.u.) 9.1985141112 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0189438802 - + 0.0000000000 0.0000000000 0.0189438798 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95661 -0.00081 2 Stretch 1 3 0.95661 -0.00081 3 Bend 2 1 3 105.42428 -0.39685 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -11341,23 +8833,23 @@ task dft optimize - Task times cpu: 3.6s wall: 4.7s - - + Task times cpu: 4.2s wall: 5.1s + + NWChem Input Module ------------------- - - - + + + Deleted DRIVER restart files - - - + + + NWChem Geometry Optimization ---------------------------- - - - no constraints, skipping 0.000000000000000E+000 + + + no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000015 rms gradient threshold (grms) = 0.000010 maximum cartesian step threshold (xmax) = 0.000060 @@ -11381,28 +8873,28 @@ task dft optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 11 12 13 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06767839 1.51331175 0.00000000 @@ -11411,13 +8903,13 @@ task dft optimize 4 O 8.0000 0.06186349 -1.39054259 0.00000000 5 H 1.0000 -0.41358740 -1.71777240 -0.76387049 6 H 1.0000 -0.41358740 -1.71777240 0.76387049 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 36.6753185594 @@ -11425,37 +8917,25 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 -0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -11703,12 +9183,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -11751,12 +9225,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -11811,29 +9279,11 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -11841,12 +9291,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -11871,12 +9315,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -11901,11 +9339,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -11948,79 +9381,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12045,8 +9405,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12059,14 +9417,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12079,12 +9429,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12102,17 +9446,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -12132,11 +9465,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12147,49 +9475,15 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -12201,24 +9495,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12237,24 +9513,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12298,12 +9562,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12322,14 +9586,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -12342,7 +9606,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12357,7 +9621,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -12374,23 +9638,22 @@ task dft optimize nmo= 184 nmo_file= 92 basis="ao basis" basis_file="ao basis" - Either an incorrect movecs file was - specified, or linear dependence has changed, + Either an incorrect movecs file was specified, or linear dependence has changed, or the basis name was changed. Loading old vectors from job with title : - + Load of old vectors failed. Forcing atomic density guess - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -151.56308206 - + Non-variational initial energy ------------------------------ @@ -12399,69 +9662,69 @@ task dft optimize 2-e energy = 91.457851 HOMO = -0.480730 LUMO = 0.000794 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a' 6 a" 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a' 20 a" - + Time after variat. SCF: 6.4 Time prior to 1st pass: 6.4 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -152.7944455539 -1.89D+02 1.03D-02 7.19D-01 6.8 d= 0,ls=0.0,diis 2 -152.8030498256 -8.60D-03 4.76D-03 6.95D-01 7.1 - d= 0,ls=0.0,diis 3 -152.8586418994 -5.56D-02 4.42D-04 1.77D-02 7.4 - d= 0,ls=0.0,diis 4 -152.8600832141 -1.44D-03 1.56D-04 3.02D-04 7.7 - d= 0,ls=0.0,diis 5 -152.8601039297 -2.07D-05 5.13D-05 4.95D-05 8.1 + d= 0,ls=0.0,diis 3 -152.8586418994 -5.56D-02 4.42D-04 1.77D-02 7.5 + d= 0,ls=0.0,diis 4 -152.8600832141 -1.44D-03 1.56D-04 3.02D-04 7.8 + d= 0,ls=0.0,diis 5 -152.8601039297 -2.07D-05 5.13D-05 4.95D-05 8.2 Resetting Diis - d= 0,ls=0.0,diis 6 -152.8601078602 -3.93D-06 2.93D-05 3.92D-06 8.4 + d= 0,ls=0.0,diis 6 -152.8601078602 -3.93D-06 2.93D-05 3.92D-06 8.5 d= 0,ls=0.0,diis 7 -152.8601082460 -3.86D-07 5.39D-06 3.06D-08 8.8 - d= 0,ls=0.0,diis 8 -152.8601082499 -3.90D-09 8.16D-07 1.91D-08 9.1 - d= 0,ls=0.0,diis 9 -152.8601082515 -1.61D-09 8.94D-07 1.93D-09 9.4 - d= 0,ls=0.0,diis 10 -152.8601082518 -2.41D-10 2.65D-07 8.87D-11 9.7 + d= 0,ls=0.0,diis 8 -152.8601082499 -3.90D-09 8.16D-07 1.91D-08 9.2 + d= 0,ls=0.0,diis 9 -152.8601082515 -1.61D-09 8.94D-07 1.93D-09 9.5 + d= 0,ls=0.0,diis 10 -152.8601082518 -2.41D-10 2.65D-07 8.87D-11 9.9 - Total DFT energy = -152.860108251772 - One electron energy = -282.766428145091 - Coulomb energy = 111.831052270222 - Exchange-Corr. energy = -18.600050936325 + Total DFT energy = -152.860108251776 + One electron energy = -282.766428144963 + Coulomb energy = 111.831052270061 + Exchange-Corr. energy = -18.600050936296 Nuclear repulsion energy = 36.675318559422 Numeric. integr. density = 20.000000000280 - Total iterative time = 3.3s + Total iterative time = 3.4s + - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -12469,7 +9732,7 @@ task dft optimize moments of inertia (a.u.) ------------------ - 280.650254557647 0.000000000000 0.000000000000 + 280.650254557648 0.000000000000 0.000000000000 0.000000000000 8.278094548182 0.000000000000 0.000000000000 0.000000000000 280.528291675671 @@ -12479,12 +9742,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12509,12 +9766,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12536,14 +9787,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -12556,28 +9799,9 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12590,12 +9814,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12616,15 +9834,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -12637,19 +9846,10 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12664,27 +9864,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -12717,13 +9896,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -12731,12 +9903,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12755,12 +9921,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12779,10 +9939,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -12803,12 +9959,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12826,20 +9976,10 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -12860,12 +10000,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12874,7 +10008,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -12942,14 +10075,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -12969,14 +10094,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12988,10 +10105,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -13004,13 +10117,9 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -13023,6 +10132,7 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -13034,12 +10144,9 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -13052,27 +10159,11 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -13085,19 +10176,10 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -13131,15 +10213,9 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -13148,11 +10224,8 @@ task dft optimize input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -13164,9 +10237,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -13181,12 +10252,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -13205,12 +10270,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -13232,24 +10291,18 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -13261,18 +10314,12 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -13295,24 +10342,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -13331,14 +10366,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -13351,7 +10386,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13366,7 +10401,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -13375,12 +10410,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -13398,19 +10433,19 @@ task dft optimize 4 O 0.116905 -2.627744 0.000000 -0.000065 0.000218 0.000000 5 H -0.781567 -3.246119 -1.443506 0.000030 0.000041 -0.000020 6 H -0.781567 -3.246119 1.443506 0.000030 0.000041 0.000020 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.66 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -152.86010825 0.0D+00 0.00030 0.00009 0.00000 0.00000 11.2 +@ 0 -152.86010825 0.0D+00 0.00030 0.00009 0.00000 0.00000 11.4 @@ -13419,7 +10454,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95570 -0.00001 @@ -13434,40 +10469,16 @@ task dft optimize 10 Bend 5 4 6 105.85098 0.00003 11 Torsion 1 3 4 5 58.13300 0.00001 12 Torsion 1 3 4 6 -58.13300 -0.00001 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -13499,24 +10510,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -13529,12 +10528,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -13544,7 +10537,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -13560,47 +10553,17 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -13619,12 +10582,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -13643,12 +10600,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -13667,12 +10618,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -13691,12 +10636,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -13757,12 +10696,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -13793,23 +10726,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -13821,7 +10737,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -13871,28 +10786,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -13971,12 +10870,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -13998,9 +10891,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -14012,7 +10903,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -14045,12 +10936,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -14058,11 +10943,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -14075,35 +10955,14 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -14123,35 +10982,19 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -14165,24 +11008,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -14204,7 +11035,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -14231,13 +11062,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -14255,25 +11079,8 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -14298,12 +11105,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14322,14 +11129,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -14342,7 +11149,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14357,7 +11164,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -14373,62 +11180,62 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 11.4 - Time prior to 1st pass: 11.4 + + Time after variat. SCF: 11.6 + Time prior to 1st pass: 11.6 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601095384 -1.90D+02 2.72D-05 2.89D-06 11.8 - d= 0,ls=0.0,diis 2 -152.8601098684 -3.30D-07 5.86D-06 4.67D-07 12.1 - d= 0,ls=0.0,diis 3 -152.8601098783 -9.96D-09 1.86D-06 3.87D-07 12.4 - d= 0,ls=0.0,diis 4 -152.8601099104 -3.20D-08 6.33D-07 4.72D-10 12.7 - d= 0,ls=0.0,diis 5 -152.8601099105 -9.15D-11 7.84D-08 1.08D-10 13.1 + d= 0,ls=0.0,diis 1 -152.8601095384 -1.90D+02 2.72D-05 2.89D-06 12.0 + d= 0,ls=0.0,diis 2 -152.8601098684 -3.30D-07 5.86D-06 4.67D-07 12.3 + d= 0,ls=0.0,diis 3 -152.8601098783 -9.96D-09 1.86D-06 3.87D-07 12.7 + d= 0,ls=0.0,diis 4 -152.8601099104 -3.20D-08 6.33D-07 4.72D-10 13.0 + d= 0,ls=0.0,diis 5 -152.8601099105 -9.17D-11 7.84D-08 1.08D-10 13.3 - Total DFT energy = -152.860109910474 - One electron energy = -282.728157257560 - Coulomb energy = 111.811749458174 - Exchange-Corr. energy = -18.599948072841 - Nuclear repulsion energy = 36.656245961752 + Total DFT energy = -152.860109910473 + One electron energy = -282.728157257930 + Coulomb energy = 111.811749458316 + Exchange-Corr. energy = -18.599948072846 + Nuclear repulsion energy = 36.656245961988 Numeric. integr. density = 20.000000000220 - Total iterative time = 1.6s + Total iterative time = 1.7s + - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -14436,27 +11243,27 @@ task dft optimize moments of inertia (a.u.) ------------------ - 281.206222804702 -0.030766807125 0.000000000000 - -0.030766807125 8.278439009186 0.000000000000 - 0.000000000000 0.000000000000 281.086817465886 + 281.206222802673 -0.030766810038 0.000000000000 + -0.030766810038 8.278439008905 0.000000000000 + 0.000000000000 0.000000000000 281.086817463446 Line search: step= 1.00 grad=-1.8D-06 hess= 1.7D-07 energy= -152.860110 mode=restrict new step= 4.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 1 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06693052 1.52008668 0.00000000 @@ -14465,54 +11272,39 @@ task dft optimize 4 O 8.0000 0.06123666 -1.39573775 0.00000000 5 H 1.0000 -0.41431587 -1.72397738 -0.76346771 6 H 1.0000 -0.41431587 -1.72397738 0.76346771 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5992825522 + + Effective nuclear repulsion energy (a.u.) 36.5992825531 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0016010175 0.0208973502 0.0000000000 - + 0.0016010170 0.0208973495 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -14526,375 +11318,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15015,42 +11438,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15087,14 +11474,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15113,79 +11492,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15263,6 +11569,279 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -15352,12 +11931,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15376,14 +11955,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -15396,7 +11975,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15411,7 +11990,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -15427,62 +12006,62 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 13.3 - Time prior to 1st pass: 13.3 + + Time after variat. SCF: 13.6 + Time prior to 1st pass: 13.6 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545413 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601094671 -1.89D+02 8.13D-05 2.58D-05 13.7 - d= 0,ls=0.0,diis 2 -152.8601123940 -2.93D-06 1.73D-05 4.18D-06 14.0 - d= 0,ls=0.0,diis 3 -152.8601124830 -8.90D-08 5.51D-06 3.45D-06 14.3 - d= 0,ls=0.0,diis 4 -152.8601127684 -2.85D-07 1.83D-06 4.08D-09 14.7 - d= 0,ls=0.0,diis 5 -152.8601127692 -7.95D-10 2.32D-07 9.65D-10 15.0 + d= 0,ls=0.0,diis 1 -152.8601094672 -1.89D+02 8.13D-05 2.58D-05 14.0 + d= 0,ls=0.0,diis 2 -152.8601123940 -2.93D-06 1.73D-05 4.18D-06 14.3 + d= 0,ls=0.0,diis 3 -152.8601124831 -8.90D-08 5.51D-06 3.45D-06 14.7 + d= 0,ls=0.0,diis 4 -152.8601127685 -2.85D-07 1.83D-06 4.08D-09 15.0 + d= 0,ls=0.0,diis 5 -152.8601127693 -7.95D-10 2.32D-07 9.65D-10 15.3 - Total DFT energy = -152.860112769214 - One electron energy = -282.613864540912 - Coulomb energy = 111.754116098254 - Exchange-Corr. energy = -18.599646878729 - Nuclear repulsion energy = 36.599282552173 + Total DFT energy = -152.860112769271 + One electron energy = -282.613864542613 + Coulomb energy = 111.754116099007 + Exchange-Corr. energy = -18.599646878777 + Nuclear repulsion energy = 36.599282553112 Numeric. integr. density = 19.999999999927 Total iterative time = 1.7s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -15490,9 +12069,9 @@ task dft optimize moments of inertia (a.u.) ------------------ - 282.877402466666 -0.123521164927 0.000000000000 - -0.123521164927 8.279505445848 0.000000000000 - 0.000000000000 0.000000000000 282.765706684686 + 282.877402458513 -0.123521176607 0.000000000000 + -0.123521176607 8.279505444735 0.000000000000 + 0.000000000000 0.000000000000 282.765706674901 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -15536,12 +12115,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15560,18 +12133,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15590,24 +12151,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15620,18 +12163,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15674,12 +12205,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15692,12 +12217,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15710,12 +12229,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15728,18 +12241,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15752,9 +12253,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15785,12 +12283,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15809,13 +12301,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15834,21 +12319,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15867,20 +12337,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15899,12 +12355,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15941,8 +12391,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15955,15 +12403,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16006,12 +12445,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16036,16 +12469,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16075,12 +12498,6 @@ task dft optimize input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -16094,18 +12511,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16118,12 +12523,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16172,30 +12571,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16232,19 +12613,7 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -16280,19 +12649,11 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -16305,17 +12666,10 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -16324,16 +12678,13 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + General Information ------------------- SCF calculation type: DFT @@ -16352,14 +12703,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -16372,7 +12723,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16387,7 +12738,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -16396,12 +12747,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -16419,7 +12770,7 @@ task dft optimize 4 O 0.115721 -2.637562 0.000000 0.000140 0.000166 0.000000 5 H -0.782943 -3.257845 -1.442745 -0.000075 -0.000041 0.000012 6 H -0.782943 -3.257845 1.442745 -0.000075 -0.000041 -0.000012 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -16427,11 +12778,11 @@ task dft optimize ---------------------------------------- | WALL | 0.01 | 0.66 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -152.86011277 -4.5D-06 0.00008 0.00004 0.00661 0.01299 16.4 +@ 1 -152.86011277 -4.5D-06 0.00008 0.00004 0.00661 0.01299 16.9 @@ -16440,7 +12791,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95578 0.00001 @@ -16455,28 +12806,16 @@ task dft optimize 10 Bend 5 4 6 105.75921 -0.00005 11 Torsion 1 3 4 5 58.11301 -0.00002 12 Torsion 1 3 4 6 -58.11301 0.00002 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -16514,10 +12853,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16529,9 +12864,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -16539,14 +12871,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16565,32 +12889,11 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -16634,25 +12937,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16671,11 +12955,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16688,14 +12967,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16707,10 +12978,6 @@ task dft optimize input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -16724,12 +12991,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16748,12 +13009,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16799,14 +13054,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -16824,23 +13072,15 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16862,13 +13102,13 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -16892,6 +13132,8 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -16920,12 +13162,9 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -16934,17 +13173,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -16955,15 +13183,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17000,12 +13219,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17030,8 +13243,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17056,22 +13267,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17084,10 +13279,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17100,21 +13291,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17132,8 +13308,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -17159,12 +13333,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17175,13 +13343,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -17195,43 +13356,17 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -17241,10 +13376,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -17252,12 +13383,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17269,11 +13394,9 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -17319,12 +13442,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17343,14 +13466,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -17363,7 +13486,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17378,7 +13501,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -17394,62 +13517,62 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 16.6 - Time prior to 1st pass: 16.6 + + Time after variat. SCF: 17.1 + Time prior to 1st pass: 17.1 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601125789 -1.89D+02 3.91D-05 5.19D-06 17.0 - d= 0,ls=0.0,diis 2 -152.8601131490 -5.70D-07 7.28D-06 6.23D-07 17.3 - d= 0,ls=0.0,diis 3 -152.8601131547 -5.71D-09 2.41D-06 6.18D-07 17.6 - d= 0,ls=0.0,diis 4 -152.8601132056 -5.08D-08 8.91D-07 9.08D-10 17.9 - d= 0,ls=0.0,diis 5 -152.8601132058 -1.56D-10 1.07D-07 1.62D-10 18.3 + d= 0,ls=0.0,diis 1 -152.8601125789 -1.89D+02 3.91D-05 5.19D-06 17.4 + d= 0,ls=0.0,diis 2 -152.8601131490 -5.70D-07 7.28D-06 6.23D-07 17.8 + d= 0,ls=0.0,diis 3 -152.8601131547 -5.71D-09 2.41D-06 6.18D-07 18.1 + d= 0,ls=0.0,diis 4 -152.8601132056 -5.08D-08 8.91D-07 9.08D-10 18.4 + d= 0,ls=0.0,diis 5 -152.8601132057 -1.56D-10 1.07D-07 1.62D-10 18.7 - Total DFT energy = -152.860113205755 - One electron energy = -282.560224866798 - Coulomb energy = 111.727146929582 - Exchange-Corr. energy = -18.599543586832 - Nuclear repulsion energy = 36.572508318293 + Total DFT energy = -152.860113205734 + One electron energy = -282.560224864537 + Coulomb energy = 111.727146928434 + Exchange-Corr. energy = -18.599543586794 + Nuclear repulsion energy = 36.572508317164 Numeric. integr. density = 19.999999999935 Total iterative time = 1.7s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -17457,79 +13580,67 @@ task dft optimize moments of inertia (a.u.) ------------------ - 283.686226587547 -0.215629179064 0.000000000000 - -0.215629179064 8.277480187766 0.000000000000 - 0.000000000000 0.000000000000 283.570653422306 + 283.686226617501 -0.215629191736 0.000000000000 + -0.215629191736 8.277480187254 0.000000000000 + 0.000000000000 0.000000000000 283.570653450804 Line search: step= 1.00 grad=-8.4D-07 hess= 4.0D-07 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 2 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06641507 1.52241254 0.00000000 - 2 H 1.0000 0.81107619 1.90125818 0.00000000 + 2 H 1.0000 0.81107619 1.90125819 0.00000000 3 H 1.0000 0.06428148 0.56704311 0.00000000 4 O 8.0000 0.06067810 -1.39771429 0.00000000 5 H 1.0000 -0.41445821 -1.72619183 -0.76355196 6 H 1.0000 -0.41445821 -1.72619183 0.76355196 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5725083183 + + Effective nuclear repulsion energy (a.u.) 36.5725083172 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0010308047 0.0255181255 0.0000000000 - + 0.0010308040 0.0255181260 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -17565,7 +13676,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -17614,17 +13724,12 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -17651,12 +13756,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17681,12 +13780,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17711,12 +13804,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17741,12 +13828,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17765,30 +13846,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17813,12 +13870,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17837,14 +13888,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17856,12 +13899,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -17881,12 +13918,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17900,16 +13931,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -17921,18 +13942,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17969,22 +13978,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18003,12 +14002,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18027,11 +14020,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -18044,14 +14032,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -18059,24 +14039,11 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18104,20 +14071,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -18149,12 +14102,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18167,18 +14114,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18203,12 +14138,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18220,10 +14149,6 @@ task dft optimize input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -18245,12 +14170,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18270,16 +14189,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -18291,11 +14200,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -18327,12 +14231,9 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -18353,12 +14254,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -18372,14 +14267,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113205755 + Total DFT energy = -152.860113205734 **** WARNING Zero Coefficient **** on atom " O" @@ -18424,74 +14319,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18522,17 +14349,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18544,11 +14360,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -18580,12 +14391,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18604,12 +14409,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18622,30 +14421,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18694,18 +14475,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18730,12 +14499,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18748,20 +14511,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18774,12 +14523,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18792,12 +14535,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18859,16 +14596,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -18880,28 +14607,16 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -18940,12 +14655,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -18976,12 +14685,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -19018,22 +14721,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -19046,12 +14733,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -19098,7 +14779,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -19111,17 +14791,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -19135,8 +14804,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -19221,7 +14888,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + General Information ------------------- SCF calculation type: DFT @@ -19240,14 +14907,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -19260,7 +14927,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19275,7 +14942,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -19284,12 +14951,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -19307,19 +14974,19 @@ task dft optimize 4 O 0.114665 -2.641297 0.000000 0.000047 0.000012 0.000000 5 H -0.783212 -3.262030 -1.442904 -0.000028 -0.000010 0.000022 6 H -0.783212 -3.262030 1.442904 -0.000028 -0.000010 -0.000022 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.66 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -152.86011321 -4.4D-07 0.00004 0.00002 0.00239 0.00439 19.8 +@ 2 -152.86011321 -4.4D-07 0.00004 0.00002 0.00239 0.00439 20.3 @@ -19328,7 +14995,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95578 0.00002 @@ -19343,54 +15010,16 @@ task dft optimize 10 Bend 5 4 6 105.78507 -0.00002 11 Torsion 1 3 4 5 58.13983 -0.00001 12 Torsion 1 3 4 6 -58.13983 0.00001 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -19415,10 +15044,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -19432,33 +15057,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -19507,12 +15111,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -19548,9 +15146,6 @@ task dft optimize input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -19564,45 +15159,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -19633,12 +15195,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -19651,17 +15207,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -19674,31 +15219,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -19714,48 +15234,19 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -19787,25 +15278,11 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -19818,11 +15295,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -19836,9 +15308,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -19850,6 +15319,7 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -19890,7 +15360,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -19916,7 +15386,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -19948,12 +15417,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -19972,18 +15435,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -20032,12 +15483,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -20077,13 +15522,13 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -20122,12 +15567,10 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -20141,10 +15584,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -20207,12 +15646,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20231,14 +15670,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -20251,7 +15690,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20266,7 +15705,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -20282,60 +15721,60 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 20.0 - Time prior to 1st pass: 20.0 + + Time after variat. SCF: 20.5 + Time prior to 1st pass: 20.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132172 -1.89D+02 3.76D-06 2.65D-07 20.3 - d= 0,ls=0.0,diis 2 -152.8601132441 -2.69D-08 1.08D-06 7.60D-09 20.7 - d= 0,ls=0.0,diis 3 -152.8601132443 -2.30D-10 3.12D-07 7.94D-09 21.0 + d= 0,ls=0.0,diis 1 -152.8601132173 -1.89D+02 3.76D-06 2.65D-07 20.9 + d= 0,ls=0.0,diis 2 -152.8601132441 -2.69D-08 1.08D-06 7.60D-09 21.3 + d= 0,ls=0.0,diis 3 -152.8601132443 -2.30D-10 3.12D-07 7.94D-09 21.6 - Total DFT energy = -152.860113244316 - One electron energy = -282.562677699139 - Coulomb energy = 111.728396932045 - Exchange-Corr. energy = -18.599586264742 - Nuclear repulsion energy = 36.573753787520 + Total DFT energy = -152.860113244337 + One electron energy = -282.562677698921 + Coulomb energy = 111.728396931761 + Exchange-Corr. energy = -18.599586264714 + Nuclear repulsion energy = 36.573753787538 Numeric. integr. density = 19.999999999949 - Total iterative time = 1.0s + Total iterative time = 1.1s + - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -20343,26 +15782,26 @@ task dft optimize moments of inertia (a.u.) ------------------ - 283.661394409235 -0.230023578561 0.000000000000 - -0.230023578561 8.276923381222 0.000000000000 - 0.000000000000 0.000000000000 283.542890244542 + 283.661394413389 -0.230023585603 0.000000000000 + -0.230023585603 8.276923380623 0.000000000000 + 0.000000000000 0.000000000000 283.542890247983 Line search: step= 1.00 grad=-5.9D-08 hess= 2.0D-08 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 3 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06634921 1.52236687 0.00000000 @@ -20371,13 +15810,13 @@ task dft optimize 4 O 8.0000 0.06055573 -1.39761564 0.00000000 5 H 1.0000 -0.41435505 -1.72616104 -0.76365995 6 H 1.0000 -0.41435505 -1.72616104 0.76365995 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 36.5737537875 @@ -20385,33 +15824,25 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0002833684 0.0262189363 0.0000000000 - + 0.0002833677 0.0262189370 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -20436,10 +15867,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -20675,14 +16102,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -20719,12 +16138,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -20785,100 +16198,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -20903,12 +16222,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -20963,18 +16276,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21059,12 +16360,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21095,12 +16390,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21119,28 +16408,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21159,42 +16426,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21211,15 +16442,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -21232,17 +16454,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -21258,14 +16469,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113244316 + Total DFT energy = -152.860113244337 **** WARNING Zero Coefficient **** on atom " O" @@ -21278,17 +16489,8 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21300,25 +16502,13 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -21379,7 +16569,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21397,8 +16586,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -21418,14 +16605,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21450,12 +16629,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21515,10 +16688,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -21577,18 +16746,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -21658,14 +16815,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21695,10 +16844,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -21790,17 +16935,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21855,12 +16989,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21890,7 +17018,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -21899,10 +17026,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -21927,14 +17050,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -21946,12 +17061,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -21962,7 +17071,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -21975,17 +17083,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -21994,120 +17091,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -22126,14 +17109,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -22146,7 +17129,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22161,7 +17144,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -22170,12 +17153,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -22193,19 +17176,19 @@ task dft optimize 4 O 0.114434 -2.641111 0.000000 0.000014 -0.000010 0.000000 5 H -0.783018 -3.261971 -1.443108 -0.000011 0.000002 -0.000005 6 H -0.783018 -3.261971 1.443108 -0.000011 0.000002 0.000005 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.66 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -152.86011324 -3.9D-08 0.00002 0.00001 0.00016 0.00039 22.6 +@ 3 -152.86011324 -3.9D-08 0.00002 0.00001 0.00016 0.00039 23.2 ok @@ -22214,7 +17197,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95575 -0.00001 @@ -22230,31 +17213,15 @@ task dft optimize 11 Torsion 1 3 4 5 58.15493 -0.00000 12 Torsion 1 3 4 6 -58.15493 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -22267,13 +17234,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -22299,12 +17259,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -22317,18 +17271,11 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -22342,21 +17289,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -22369,23 +17301,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -22412,31 +17333,9 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -22468,17 +17367,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -22491,24 +17379,11 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -22522,20 +17397,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -22546,11 +17407,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -22578,10 +17434,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -22592,7 +17444,6 @@ task dft optimize input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -22612,12 +17463,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -22636,12 +17481,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -22663,7 +17502,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -22693,7 +17532,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -22705,7 +17544,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -22723,10 +17562,9 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -22757,11 +17595,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -22771,7 +17604,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -22789,7 +17622,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -22810,12 +17643,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -22832,6 +17659,7 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -22875,33 +17703,15 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -22917,25 +17727,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -22948,17 +17739,11 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -22984,12 +17769,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -23002,11 +17781,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -23022,18 +17796,12 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -23042,13 +17810,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -23068,12 +17829,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -23093,12 +17848,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23117,14 +17872,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -23137,7 +17892,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23152,7 +17907,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -23168,61 +17923,61 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 22.7 - Time prior to 1st pass: 22.7 + + Time after variat. SCF: 23.4 + Time prior to 1st pass: 23.4 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132101 -1.89D+02 5.48D-06 5.22D-07 23.1 - d= 0,ls=0.0,diis 2 -152.8601132677 -5.76D-08 1.19D-06 1.04D-08 23.5 - d= 0,ls=0.0,diis 3 -152.8601132688 -1.06D-09 2.96D-07 4.15D-09 23.8 - d= 0,ls=0.0,diis 4 -152.8601132691 -3.06D-10 1.94D-07 6.67D-10 24.1 + d= 0,ls=0.0,diis 1 -152.8601132101 -1.89D+02 5.48D-06 5.22D-07 23.7 + d= 0,ls=0.0,diis 2 -152.8601132678 -5.76D-08 1.19D-06 1.04D-08 24.1 + d= 0,ls=0.0,diis 3 -152.8601132688 -1.06D-09 2.96D-07 4.15D-09 24.4 + d= 0,ls=0.0,diis 4 -152.8601132691 -3.06D-10 1.94D-07 6.67D-10 24.7 - Total DFT energy = -152.860113269079 - One electron energy = -282.564304215686 - Coulomb energy = 111.729236076004 - Exchange-Corr. energy = -18.599601319132 - Nuclear repulsion energy = 36.574556189735 + Total DFT energy = -152.860113269123 + One electron energy = -282.564304218870 + Coulomb energy = 111.729236077455 + Exchange-Corr. energy = -18.599601319103 + Nuclear repulsion energy = 36.574556191394 Numeric. integr. density = 19.999999999938 - Total iterative time = 1.4s + Total iterative time = 1.3s + - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -23230,26 +17985,26 @@ task dft optimize moments of inertia (a.u.) ------------------ - 283.642365077715 -0.241715194759 0.000000000000 - -0.241715194759 8.276273170867 0.000000000000 - 0.000000000000 0.000000000000 283.522086713220 + 283.642365028892 -0.241715197504 0.000000000000 + -0.241715197504 8.276273170477 0.000000000000 + 0.000000000000 0.000000000000 283.522086663618 Line search: step= 1.00 grad=-3.0D-08 hess= 5.6D-09 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 4 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06630455 1.52242183 0.00000000 @@ -23258,39 +18013,471 @@ task dft optimize 4 O 8.0000 0.06044145 -1.39745118 0.00000000 5 H 1.0000 -0.41422550 -1.72617340 -0.76371107 6 H 1.0000 -0.41422550 -1.72617340 0.76371107 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5745561897 + + Effective nuclear repulsion energy (a.u.) 36.5745561914 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0006376504 0.0291215382 0.0000000000 - + -0.0006376511 0.0291215389 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -23388,672 +18575,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -24145,14 +18672,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113269079 + Total DFT energy = -152.860113269123 **** WARNING Zero Coefficient **** on atom " O" @@ -24164,18 +18691,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -24185,12 +18700,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -24203,24 +18712,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -24233,12 +18724,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -24249,12 +18734,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -24269,16 +18748,8 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -24291,7 +18762,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -24300,9 +18770,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -24321,14 +18788,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" @@ -24354,16 +18813,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -24371,9 +18820,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -24383,7 +18829,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -24403,9 +18849,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -24413,12 +18856,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -24434,7 +18871,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -24449,10 +18886,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -24477,12 +18910,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -24504,7 +18931,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -24525,16 +18952,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -24550,8 +18967,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -24560,16 +18975,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -24582,10 +18987,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -24598,22 +18999,9 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -24639,11 +19027,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -24652,13 +19036,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -24683,12 +19060,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -24698,7 +19069,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -24731,24 +19102,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -24761,12 +19120,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -24779,28 +19132,16 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -24824,7 +19165,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -24851,12 +19192,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -24875,23 +19210,11 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -24941,18 +19264,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -24965,23 +19276,11 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -24994,7 +19293,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + General Information ------------------- SCF calculation type: DFT @@ -25013,14 +19312,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -25033,7 +19332,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25048,7 +19347,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -25057,12 +19356,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -25080,7 +19379,7 @@ task dft optimize 4 O 0.114218 -2.640800 0.000000 -0.000022 -0.000035 0.000000 5 H -0.782773 -3.261995 -1.443205 0.000008 0.000016 -0.000004 6 H -0.782773 -3.261995 1.443205 0.000008 0.000016 0.000004 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -25088,11 +19387,11 @@ task dft optimize ---------------------------------------- | WALL | 0.01 | 0.66 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -152.86011327 -2.5D-08 0.00002 0.00001 0.00022 0.00063 25.7 +@ 4 -152.86011327 -2.5D-08 0.00002 0.00001 0.00022 0.00063 26.3 ok @@ -25101,7 +19400,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95575 -0.00000 @@ -25117,136 +19416,16 @@ task dft optimize 11 Torsion 1 3 4 5 58.16787 0.00000 12 Torsion 1 3 4 6 -58.16787 -0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -25278,18 +19457,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -25422,12 +19589,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -25578,12 +19739,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -25818,12 +19973,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -25860,12 +20009,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -25878,12 +20021,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -25896,72 +20033,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -25981,12 +20052,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26005,14 +20076,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -26025,7 +20096,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26040,7 +20111,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -26056,62 +20127,62 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 25.9 - Time prior to 1st pass: 25.9 + + Time after variat. SCF: 26.5 + Time prior to 1st pass: 26.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127844 -1.89D+02 1.66D-05 4.62D-06 26.3 - d= 0,ls=0.0,diis 2 -152.8601132960 -5.12D-07 4.68D-06 1.73D-07 26.6 - d= 0,ls=0.0,diis 3 -152.8601132996 -3.54D-09 1.48D-06 1.90D-07 26.9 - d= 0,ls=0.0,diis 4 -152.8601133151 -1.55D-08 5.30D-07 2.25D-09 27.3 - d= 0,ls=0.0,diis 5 -152.8601133153 -2.52D-10 1.95D-07 7.75D-11 27.6 + d= 0,ls=0.0,diis 1 -152.8601127844 -1.89D+02 1.66D-05 4.62D-06 26.8 + d= 0,ls=0.0,diis 2 -152.8601132960 -5.12D-07 4.68D-06 1.73D-07 27.2 + d= 0,ls=0.0,diis 3 -152.8601132995 -3.54D-09 1.48D-06 1.90D-07 27.5 + d= 0,ls=0.0,diis 4 -152.8601133150 -1.55D-08 5.30D-07 2.25D-09 27.9 + d= 0,ls=0.0,diis 5 -152.8601133153 -2.51D-10 1.95D-07 7.75D-11 28.2 - Total DFT energy = -152.860113315333 - One electron energy = -282.565568558485 - Coulomb energy = 111.729925979200 - Exchange-Corr. energy = -18.599627810181 - Nuclear repulsion energy = 36.575157074133 + Total DFT energy = -152.860113315298 + One electron energy = -282.565568562843 + Coulomb energy = 111.729925981324 + Exchange-Corr. energy = -18.599627810173 + Nuclear repulsion energy = 36.575157076394 Numeric. integr. density = 19.999999999917 Total iterative time = 1.7s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -26119,27 +20190,27 @@ task dft optimize moments of inertia (a.u.) ------------------ - 283.632911482166 -0.266736802855 0.000000000000 - -0.266736802855 8.275058684307 0.000000000000 - 0.000000000000 0.000000000000 283.509683160515 + 283.632911417803 -0.266736801385 0.000000000000 + -0.266736801385 8.275058683991 0.000000000000 + 0.000000000000 0.000000000000 283.509683095783 Line search: step= 1.00 grad=-6.1D-08 hess= 1.5D-08 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 5 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06621061 1.52276749 0.00000000 @@ -26148,51 +20219,39 @@ task dft optimize 4 O 8.0000 0.06018850 -1.39703511 0.00000000 5 H 1.0000 -0.41390022 -1.72637899 -0.76378999 6 H 1.0000 -0.41390022 -1.72637899 0.76378999 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5751570741 + + Effective nuclear repulsion energy (a.u.) 36.5751570764 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0027410327 0.0391977678 0.0000000000 - + -0.0027410331 0.0391977681 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -26212,18 +20271,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -26241,18 +20288,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -26269,12 +20304,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -26284,12 +20313,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -26311,13 +20334,9 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -26330,20 +20349,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -26356,12 +20361,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -26371,27 +20370,15 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -26416,12 +20403,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -26440,18 +20421,11 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -26465,17 +20439,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -26500,31 +20463,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -26554,11 +20498,6 @@ task dft optimize input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -26566,18 +20505,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -26608,18 +20535,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -26635,11 +20550,9 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -26647,10 +20560,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -26688,12 +20597,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -26705,16 +20608,11 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -26787,15 +20685,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -26808,16 +20697,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -26872,28 +20751,22 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -26914,11 +20787,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -26934,8 +20802,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -26948,11 +20815,12 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -26966,24 +20834,13 @@ task dft optimize input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27008,20 +20865,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -27035,14 +20878,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113315333 + Total DFT energy = -152.860113315298 **** WARNING Zero Coefficient **** on atom " O" @@ -27051,15 +20894,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27071,14 +20905,11 @@ task dft optimize input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -27117,30 +20948,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27159,31 +20966,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27196,26 +20984,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27233,15 +21001,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -27255,13 +21014,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27277,7 +21029,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -27310,11 +21062,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27327,12 +21074,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27351,12 +21092,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27387,10 +21122,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27427,32 +21158,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27483,14 +21194,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27515,12 +21218,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27533,35 +21230,15 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -27607,12 +21284,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27625,12 +21296,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27673,14 +21338,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27693,12 +21350,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27738,8 +21389,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -27759,27 +21408,11 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -27855,12 +21488,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27873,18 +21500,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -27903,14 +21518,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -27923,7 +21538,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27938,7 +21553,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -27947,12 +21562,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -27970,19 +21585,19 @@ task dft optimize 4 O 0.113740 -2.640014 0.000000 -0.000052 -0.000055 0.000000 5 H -0.782158 -3.262383 -1.443354 0.000024 0.000027 -0.000017 6 H -0.782158 -3.262383 1.443354 0.000024 0.000027 0.000017 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -152.86011332 -4.6D-08 0.00002 0.00001 0.00066 0.00183 29.2 +@ 5 -152.86011332 -4.6D-08 0.00002 0.00001 0.00066 0.00183 29.8 @@ -27991,7 +21606,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00001 @@ -28006,21 +21621,117 @@ task dft optimize 10 Bend 5 4 6 105.83735 0.00002 11 Torsion 1 3 4 5 58.19541 0.00001 12 Torsion 1 3 4 6 -58.19541 -0.00001 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -28062,11 +21773,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -28080,7 +21786,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -28160,6 +21865,66 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -28292,244 +22057,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -28565,8 +22092,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -28586,88 +22111,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -28734,68 +22177,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -28875,12 +22262,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -28899,14 +22286,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -28919,7 +22306,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -28934,7 +22321,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -28950,62 +22337,62 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 29.4 - Time prior to 1st pass: 29.4 + + Time after variat. SCF: 30.0 + Time prior to 1st pass: 30.0 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601119308 -1.89D+02 2.73D-05 1.25D-05 29.7 - d= 0,ls=0.0,diis 2 -152.8601133218 -1.39D-06 7.80D-06 4.95D-07 30.1 - d= 0,ls=0.0,diis 3 -152.8601133303 -8.50D-09 2.51D-06 5.57D-07 30.4 - d= 0,ls=0.0,diis 4 -152.8601133758 -4.54D-08 8.59D-07 5.91D-09 30.8 - d= 0,ls=0.0,diis 5 -152.8601133764 -6.68D-10 3.14D-07 2.12D-10 31.1 + d= 0,ls=0.0,diis 1 -152.8601119307 -1.89D+02 2.73D-05 1.25D-05 30.4 + d= 0,ls=0.0,diis 2 -152.8601133218 -1.39D-06 7.80D-06 4.95D-07 30.7 + d= 0,ls=0.0,diis 3 -152.8601133303 -8.50D-09 2.51D-06 5.57D-07 31.1 + d= 0,ls=0.0,diis 4 -152.8601133757 -4.54D-08 8.59D-07 5.91D-09 31.4 + d= 0,ls=0.0,diis 5 -152.8601133764 -6.67D-10 3.14D-07 2.12D-10 31.8 - Total DFT energy = -152.860113376425 - One electron energy = -282.565012771844 - Coulomb energy = 111.729681898909 - Exchange-Corr. energy = -18.599639249900 - Nuclear repulsion energy = 36.574856746410 + Total DFT energy = -152.860113376392 + One electron energy = -282.565012773268 + Coulomb energy = 111.729681899595 + Exchange-Corr. energy = -18.599639249918 + Nuclear repulsion energy = 36.574856747199 Numeric. integr. density = 19.999999999736 - Total iterative time = 1.7s + Total iterative time = 1.8s + - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -29013,31 +22400,31 @@ task dft optimize moments of inertia (a.u.) ------------------ - 283.649197757263 -0.300891336970 0.000000000000 - -0.300891336970 8.273108388373 0.000000000000 - 0.000000000000 0.000000000000 283.523509482187 + 283.649197744585 -0.300891351460 0.000000000000 + -0.300891351460 8.273108387325 0.000000000000 + 0.000000000000 0.000000000000 283.523509468005 Line search: step= 1.00 grad=-8.1D-08 hess= 2.0D-08 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 6 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06608451 1.52346669 0.00000000 @@ -29046,51 +22433,39 @@ task dft optimize 4 O 8.0000 0.05983872 -1.39639140 0.00000000 5 H 1.0000 -0.41341906 -1.72683949 -0.76381316 6 H 1.0000 -0.41341906 -1.72683949 0.76381316 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5748567464 + + Effective nuclear repulsion energy (a.u.) 36.5748567472 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0056999838 0.0569618340 0.0000000000 - + -0.0056999848 0.0569618390 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -29206,9 +22581,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29220,15 +22592,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -29248,12 +22611,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29284,18 +22641,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29338,12 +22683,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29368,12 +22707,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29438,75 +22771,8 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29525,11 +22791,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29542,12 +22803,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29572,12 +22827,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29656,12 +22905,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29674,12 +22917,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29689,14 +22926,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -29722,12 +22951,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29740,12 +22963,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29758,12 +22975,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29776,12 +22987,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29799,28 +23004,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -29830,14 +23013,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29874,12 +23049,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29891,16 +23060,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -29933,14 +23092,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113376425 + Total DFT energy = -152.860113376392 **** WARNING Zero Coefficient **** on atom " O" @@ -29965,12 +23124,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -29980,9 +23133,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -29990,12 +23140,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30032,12 +23176,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30068,12 +23206,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30091,7 +23223,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -30140,14 +23271,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -30183,16 +23306,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30227,7 +23340,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -30247,12 +23359,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30264,25 +23370,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -30308,20 +23395,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30376,19 +23449,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30414,16 +23474,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -30447,12 +23497,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30471,18 +23515,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30495,54 +23527,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30686,53 +23676,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -30747,12 +23690,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30777,12 +23714,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -30801,14 +23732,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -30821,7 +23752,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -30836,7 +23767,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -30845,12 +23776,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -30868,19 +23799,19 @@ task dft optimize 4 O 0.113079 -2.638797 0.000000 -0.000065 -0.000064 0.000000 5 H -0.781249 -3.263253 -1.443398 0.000033 0.000033 -0.000014 6 H -0.781249 -3.263253 1.443398 0.000033 0.000033 0.000014 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.65 | + | CPU | 0.01 | 0.66 | ---------------------------------------- | WALL | 0.01 | 0.66 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -152.86011338 -6.1D-08 0.00003 0.00001 0.00109 0.00293 32.7 +@ 6 -152.86011338 -6.1D-08 0.00003 0.00001 0.00109 0.00293 33.4 @@ -30889,7 +23820,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00001 @@ -30904,33 +23835,21 @@ task dft optimize 10 Bend 5 4 6 105.84387 0.00003 11 Torsion 1 3 4 5 58.23035 0.00001 12 Torsion 1 3 4 6 -58.23035 -0.00001 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -30950,53 +23869,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -31038,7 +23910,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -31226,174 +24097,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -31773,12 +24476,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -31797,14 +24500,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -31817,7 +24520,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31832,7 +24535,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -31848,62 +24551,62 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 32.9 - Time prior to 1st pass: 32.9 + + Time after variat. SCF: 33.6 + Time prior to 1st pass: 33.6 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601117514 -1.89D+02 2.91D-05 1.44D-05 33.3 - d= 0,ls=0.0,diis 2 -152.8601133561 -1.60D-06 8.90D-06 6.51D-07 33.6 - d= 0,ls=0.0,diis 3 -152.8601133625 -6.42D-09 2.92D-06 7.63D-07 33.9 - d= 0,ls=0.0,diis 4 -152.8601134249 -6.24D-08 9.01D-07 5.98D-09 34.2 - d= 0,ls=0.0,diis 5 -152.8601134256 -7.12D-10 3.31D-07 2.54D-10 34.6 + d= 0,ls=0.0,diis 1 -152.8601117515 -1.89D+02 2.91D-05 1.44D-05 34.0 + d= 0,ls=0.0,diis 2 -152.8601133562 -1.60D-06 8.90D-06 6.51D-07 34.3 + d= 0,ls=0.0,diis 3 -152.8601133626 -6.42D-09 2.92D-06 7.63D-07 34.6 + d= 0,ls=0.0,diis 4 -152.8601134250 -6.24D-08 9.01D-07 5.98D-09 35.0 + d= 0,ls=0.0,diis 5 -152.8601134257 -7.12D-10 3.31D-07 2.54D-10 35.3 - Total DFT energy = -152.860113425599 - One electron energy = -282.561917576308 - Coulomb energy = 111.728146348259 - Exchange-Corr. energy = -18.599620053224 - Nuclear repulsion energy = 36.573277855674 + Total DFT energy = -152.860113425691 + One electron energy = -282.561917579874 + Coulomb energy = 111.728146349979 + Exchange-Corr. energy = -18.599620053234 + Nuclear repulsion energy = 36.573277857437 Numeric. integr. density = 19.999999999641 Total iterative time = 1.7s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -31911,31 +24614,31 @@ task dft optimize moments of inertia (a.u.) ------------------ - 283.695916505535 -0.333950824025 0.000000000000 - -0.333950824025 8.271104177242 0.000000000000 - 0.000000000000 0.000000000000 283.569118471728 + 283.695916454061 -0.333950815378 0.000000000000 + -0.333950815378 8.271104177587 0.000000000000 + 0.000000000000 0.000000000000 283.569118420162 Line search: - step= 1.00 grad=-7.5D-08 hess= 2.6D-08 energy= -152.860113 mode=accept + step= 1.00 grad=-7.5D-08 hess= 2.5D-08 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 7 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06596392 1.52432888 0.00000000 @@ -31944,51 +24647,39 @@ task dft optimize 4 O 8.0000 0.05950277 -1.39573871 0.00000000 5 H 1.0000 -0.41295423 -1.72746465 -0.76377249 6 H 1.0000 -0.41295423 -1.72746465 0.76377249 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5732778557 + + Effective nuclear repulsion energy (a.u.) 36.5732778574 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0085486178 0.0770008254 0.0000000000 - + -0.0085486178 0.0770008199 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -31999,13 +24690,13 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -32044,15 +24735,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -32069,6 +24751,7 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -32078,15 +24761,10 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -32110,9 +24788,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -32144,17 +24819,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -32168,14 +24832,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -32202,8 +24858,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -32217,23 +24872,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -32248,8 +24886,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -32267,15 +24903,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -32288,13 +24915,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -32320,12 +24940,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -32348,17 +24962,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -32391,18 +24994,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -32415,11 +25006,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -32432,12 +25018,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -32466,6 +25046,7 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -32491,23 +25072,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -32519,27 +25089,17 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -32547,15 +25107,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -32564,9 +25115,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -32577,12 +25125,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -32596,18 +25138,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -32636,7 +25166,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -32659,7 +25188,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -32684,12 +25213,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -32698,11 +25221,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -32712,9 +25230,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -32725,13 +25240,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -32740,12 +25249,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -32764,44 +25267,23 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -32810,13 +25292,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Summary of "ao basis" -> "ao basis" (spherical) @@ -32831,14 +25306,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113425599 + Total DFT energy = -152.860113425691 **** WARNING Zero Coefficient **** on atom " O" @@ -32847,17 +25322,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -32875,7 +25339,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -32901,17 +25364,10 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -32919,12 +25375,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -32985,36 +25435,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -33039,12 +25459,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -33081,28 +25495,11 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -33159,12 +25556,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -33387,12 +25778,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -33405,12 +25790,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -33459,18 +25838,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -33507,12 +25874,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -33531,18 +25892,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -33555,12 +25904,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -33585,102 +25928,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -33699,14 +25946,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -33719,7 +25966,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -33734,7 +25981,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -33743,12 +25990,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -33766,19 +26013,19 @@ task dft optimize 4 O 0.112444 -2.637564 0.000000 -0.000028 -0.000039 0.000000 5 H -0.780370 -3.264435 -1.443321 0.000017 0.000021 -0.000012 6 H -0.780370 -3.264435 1.443321 0.000017 0.000021 0.000012 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -152.86011343 -4.9D-08 0.00002 0.00001 0.00118 0.00301 36.1 +@ 7 -152.86011343 -4.9D-08 0.00002 0.00001 0.00118 0.00301 36.9 ok @@ -33787,7 +26034,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95575 -0.00000 @@ -33802,34 +26049,16 @@ task dft optimize 10 Bend 5 4 6 105.83359 0.00002 11 Torsion 1 3 4 5 58.26096 0.00000 12 Torsion 1 3 4 6 -58.26096 -0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -33855,12 +26084,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -33879,14 +26102,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34000,10 +26215,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -34167,12 +26378,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34185,12 +26390,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34227,12 +26426,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34245,60 +26438,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34323,31 +26462,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -34384,10 +26504,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -34418,13 +26534,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34437,12 +26546,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34476,42 +26579,18 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -34521,47 +26600,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34574,12 +26618,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34592,12 +26630,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34610,12 +26642,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -34627,13 +26653,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -34666,12 +26685,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -34690,14 +26709,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -34710,7 +26729,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34725,7 +26744,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -34741,60 +26760,60 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 36.3 - Time prior to 1st pass: 36.3 + + Time after variat. SCF: 37.1 + Time prior to 1st pass: 37.1 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132940 -1.89D+02 8.13D-06 1.26D-06 36.7 - d= 0,ls=0.0,diis 2 -152.8601134322 -1.38D-07 2.87D-06 6.85D-08 37.0 - d= 0,ls=0.0,diis 3 -152.8601134324 -2.01D-10 9.65D-07 8.26D-08 37.4 + d= 0,ls=0.0,diis 1 -152.8601132939 -1.89D+02 8.13D-06 1.26D-06 37.5 + d= 0,ls=0.0,diis 2 -152.8601134322 -1.38D-07 2.87D-06 6.85D-08 37.8 + d= 0,ls=0.0,diis 3 -152.8601134324 -2.01D-10 9.65D-07 8.26D-08 38.2 - Total DFT energy = -152.860113432387 - One electron energy = -282.559850022707 - Coulomb energy = 111.727171584553 - Exchange-Corr. energy = -18.599619310512 - Nuclear repulsion energy = 36.572184316279 + Total DFT energy = -152.860113432390 + One electron energy = -282.559850027361 + Coulomb energy = 111.727171586913 + Exchange-Corr. energy = -18.599619310500 + Nuclear repulsion energy = 36.572184318558 Numeric. integr. density = 19.999999999575 Total iterative time = 1.0s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -34802,26 +26821,26 @@ task dft optimize moments of inertia (a.u.) ------------------ - 283.726748584900 -0.344104514117 0.000000000000 - -0.344104514117 8.270191353081 0.000000000000 - 0.000000000000 0.000000000000 283.600408974596 + 283.726748510946 -0.344104506048 0.000000000000 + -0.344104506048 8.270191353313 0.000000000000 + 0.000000000000 0.000000000000 283.600408900703 Line search: step= 1.00 grad=-2.1D-08 hess= 1.4D-08 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 8 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06593424 1.52464576 0.00000000 @@ -34830,51 +26849,39 @@ task dft optimize 4 O 8.0000 0.05940189 -1.39556542 0.00000000 5 H 1.0000 -0.41285026 -1.72774645 -0.76371013 6 H 1.0000 -0.41285026 -1.72774645 0.76371013 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5721843163 + + Effective nuclear repulsion energy (a.u.) 36.5721843186 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0094905817 0.0834847848 0.0000000000 - + -0.0094905817 0.0834847836 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -34882,20 +26889,8 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -34978,12 +26973,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35020,24 +27009,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35066,31 +27037,16 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -35104,17 +27060,14 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -35134,17 +27087,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35156,23 +27098,16 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -35188,16 +27123,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35228,28 +27153,16 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -35257,8 +27170,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -35284,9 +27195,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35295,9 +27203,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -35326,24 +27231,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35358,39 +27245,21 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -35398,10 +27267,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35411,7 +27276,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -35427,14 +27291,11 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -35453,19 +27314,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -35479,17 +27327,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35502,10 +27339,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35527,12 +27360,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -35541,19 +27369,16 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -35565,7 +27390,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -35583,43 +27408,25 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -35627,10 +27434,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -35638,10 +27441,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35653,9 +27452,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -35669,11 +27465,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35717,14 +27508,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113432387 + Total DFT energy = -152.860113432390 **** WARNING Zero Coefficient **** on atom " O" @@ -35733,20 +27524,8 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -35757,12 +27536,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35775,18 +27548,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35805,12 +27566,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35829,12 +27584,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35847,12 +27596,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35895,12 +27638,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35937,12 +27674,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35973,12 +27704,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35997,14 +27722,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36106,10 +27823,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -36189,16 +27902,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36247,20 +27950,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36285,19 +27974,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36334,11 +28010,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36357,12 +28028,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36429,12 +28094,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36471,102 +28130,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -36585,14 +28148,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -36605,7 +28168,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -36620,7 +28183,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -36629,12 +28192,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -36652,19 +28215,19 @@ task dft optimize 4 O 0.112253 -2.637236 0.000000 -0.000000 -0.000016 0.000000 5 H -0.780174 -3.264967 -1.443203 0.000003 0.000008 -0.000001 6 H -0.780174 -3.264967 1.443203 0.000003 0.000008 0.000001 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -152.86011343 -6.8D-09 0.00001 0.00000 0.00036 0.00074 38.9 +@ 8 -152.86011343 -6.7D-09 0.00001 0.00000 0.00036 0.00074 39.7 ok ok @@ -36673,7 +28236,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95575 0.00000 @@ -36688,136 +28251,16 @@ task dft optimize 10 Bend 5 4 6 105.82010 0.00000 11 Torsion 1 3 4 5 58.26734 -0.00000 12 Torsion 1 3 4 6 -58.26734 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -36849,12 +28292,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36921,12 +28358,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36993,12 +28424,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -37023,12 +28448,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -37377,15 +28796,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -37410,18 +28820,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -37434,64 +28832,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -37504,11 +28844,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -37552,12 +28887,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -37576,14 +28911,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -37596,7 +28931,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -37611,7 +28946,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -37627,60 +28962,60 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 39.1 - Time prior to 1st pass: 39.1 + + Time after variat. SCF: 39.9 + Time prior to 1st pass: 39.9 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601133858 -1.89D+02 6.09D-06 4.94D-07 39.5 - d= 0,ls=0.0,diis 2 -152.8601134405 -5.47D-08 1.38D-06 1.81D-08 39.8 - d= 0,ls=0.0,diis 3 -152.8601134408 -2.63D-10 4.61D-07 2.14D-08 40.2 + d= 0,ls=0.0,diis 1 -152.8601133858 -1.89D+02 6.09D-06 4.94D-07 40.3 + d= 0,ls=0.0,diis 2 -152.8601134405 -5.47D-08 1.38D-06 1.81D-08 40.6 + d= 0,ls=0.0,diis 3 -152.8601134408 -2.62D-10 4.61D-07 2.14D-08 41.0 - Total DFT energy = -152.860113440765 - One electron energy = -282.559166344600 - Coulomb energy = 111.726806529674 - Exchange-Corr. energy = -18.599606270297 - Nuclear repulsion energy = 36.571852644458 + Total DFT energy = -152.860113440805 + One electron energy = -282.559166347357 + Coulomb energy = 111.726806530763 + Exchange-Corr. energy = -18.599606270274 + Nuclear repulsion energy = 36.571852646063 Numeric. integr. density = 19.999999999614 Total iterative time = 1.0s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -37688,26 +29023,26 @@ task dft optimize moments of inertia (a.u.) ------------------ - 283.732349397091 -0.339734855608 0.000000000000 - -0.339734855608 8.270208447274 0.000000000000 - 0.000000000000 0.000000000000 283.606751830224 + 283.732349358619 -0.339734852420 0.000000000000 + -0.339734852420 8.270208447350 0.000000000000 + 0.000000000000 0.000000000000 283.606751791153 Line search: - step= 1.00 grad=-8.2D-09 hess=-1.9D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-8.2D-09 hess=-2.3D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 9 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06595889 1.52455024 0.00000000 @@ -37716,51 +29051,39 @@ task dft optimize 4 O 8.0000 0.05944994 -1.39568502 0.00000000 5 H 1.0000 -0.41296423 -1.72773592 -0.76367716 6 H 1.0000 -0.41296423 -1.72773592 0.76367716 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5718526445 + + Effective nuclear repulsion energy (a.u.) 36.5718526461 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0091809869 0.0806391691 0.0000000000 - + -0.0091809864 0.0806391665 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -37826,44 +29149,20 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -37882,11 +29181,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -37894,15 +29188,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -37913,41 +29198,25 @@ task dft optimize input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -37959,12 +29228,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -37975,13 +29238,13 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -38020,19 +29283,11 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -38043,7 +29298,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -38052,20 +29307,7 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -38074,7 +29316,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -38082,9 +29324,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -38108,12 +29347,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -38122,13 +29355,10 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -38142,14 +29372,11 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -38164,32 +29391,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38208,13 +29427,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38232,11 +29444,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -38249,16 +29456,6 @@ task dft optimize input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -38266,12 +29463,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38320,18 +29511,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38350,7 +29529,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38363,12 +29541,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38381,17 +29553,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38404,10 +29565,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38420,17 +29577,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38442,9 +29588,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -38464,17 +29607,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38487,13 +29619,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38503,12 +29628,9 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38528,38 +29650,23 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38603,14 +29710,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113440765 + Total DFT energy = -152.860113440805 **** WARNING Zero Coefficient **** on atom " O" @@ -38631,12 +29738,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38661,41 +29762,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38708,24 +29774,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38743,19 +29791,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -38763,24 +29798,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38793,12 +29810,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38817,23 +29828,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38846,35 +29840,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38970,8 +29935,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -39195,17 +30158,10 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -39230,17 +30186,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -39291,12 +30236,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39339,23 +30278,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39368,25 +30290,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39417,42 +30326,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -39471,14 +30350,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -39491,7 +30370,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -39506,7 +30385,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -39515,12 +30394,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -39538,19 +30417,19 @@ task dft optimize 4 O 0.112344 -2.637462 0.000000 0.000018 -0.000006 0.000000 5 H -0.780389 -3.264947 -1.443141 -0.000007 0.000003 0.000002 6 H -0.780389 -3.264947 1.443141 -0.000007 0.000003 -0.000002 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -152.86011344 -8.4D-09 0.00000 0.00000 0.00024 0.00070 41.7 +@ 9 -152.86011344 -8.4D-09 0.00000 0.00000 0.00024 0.00070 42.6 ok ok @@ -39559,7 +30438,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95576 0.00000 @@ -39575,33 +30454,15 @@ task dft optimize 11 Torsion 1 3 4 5 58.26040 -0.00000 12 Torsion 1 3 4 6 -58.26040 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -39621,12 +30482,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39645,11 +30500,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39662,15 +30512,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39688,10 +30529,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -39711,18 +30548,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39735,12 +30560,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39753,23 +30572,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39781,31 +30589,12 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -39813,11 +30602,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39836,24 +30620,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -39878,23 +30644,11 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -39907,19 +30661,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -39933,18 +30674,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -40041,21 +30770,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -40109,9 +30823,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -40173,10 +30884,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -40186,14 +30893,12 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -40257,12 +30962,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -40272,7 +30971,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -40291,6 +30990,7 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -40310,22 +31010,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -40337,31 +31027,12 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -40381,12 +31052,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -40398,26 +31063,12 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -40438,12 +31089,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -40462,14 +31113,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -40482,7 +31133,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -40497,7 +31148,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -40513,60 +31164,60 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 41.9 - Time prior to 1st pass: 41.9 + + Time after variat. SCF: 42.8 + Time prior to 1st pass: 42.8 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601133612 -1.89D+02 6.21D-06 7.55D-07 42.3 - d= 0,ls=0.0,diis 2 -152.8601134422 -8.10D-08 2.20D-06 3.98D-08 42.6 - d= 0,ls=0.0,diis 3 -152.8601134422 -8.96D-11 7.44D-07 4.82D-08 42.9 + d= 0,ls=0.0,diis 1 -152.8601133612 -1.89D+02 6.21D-06 7.55D-07 43.1 + d= 0,ls=0.0,diis 2 -152.8601134422 -8.10D-08 2.20D-06 3.98D-08 43.5 + d= 0,ls=0.0,diis 3 -152.8601134423 -8.96D-11 7.44D-07 4.82D-08 43.8 - Total DFT energy = -152.860113442250 - One electron energy = -282.558775850623 - Coulomb energy = 111.726646021625 - Exchange-Corr. energy = -18.599608767252 - Nuclear repulsion energy = 36.571625154001 + Total DFT energy = -152.860113442310 + One electron energy = -282.558775849722 + Coulomb energy = 111.726646021122 + Exchange-Corr. energy = -18.599608767246 + Nuclear repulsion energy = 36.571625153536 Numeric. integr. density = 19.999999999609 Total iterative time = 1.0s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -40574,26 +31225,26 @@ task dft optimize moments of inertia (a.u.) ------------------ - 283.740626273419 -0.352989224437 0.000000000000 - -0.352989224437 8.269387964637 0.000000000000 - 0.000000000000 0.000000000000 283.613924101252 + 283.740626290505 -0.352989229093 0.000000000000 + -0.352989229093 8.269387964434 0.000000000000 + 0.000000000000 0.000000000000 283.613924117914 Line search: step= 1.00 grad=-5.9D-09 hess= 4.4D-09 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 10 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06591946 1.52473207 0.00000000 @@ -40602,57 +31253,39 @@ task dft optimize 4 O 8.0000 0.05931751 -1.39552826 0.00000000 5 H 1.0000 -0.41285034 -1.72789867 -0.76369008 6 H 1.0000 -0.41285034 -1.72789867 0.76369008 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5716251540 + + Effective nuclear repulsion energy (a.u.) 36.5716251535 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0104111636 0.0851179689 0.0000000000 - + -0.0104111636 0.0851179691 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -40720,12 +31353,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -40748,7 +31375,6 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -40774,12 +31400,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -40804,12 +31424,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -40827,17 +31441,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -40870,18 +31473,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -40894,16 +31485,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -40922,21 +31503,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -40955,31 +31521,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -40989,14 +31530,6 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -41004,11 +31537,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41040,32 +31568,10 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -41075,12 +31581,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41111,12 +31611,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41135,12 +31629,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41171,11 +31659,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41230,12 +31713,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41243,22 +31720,15 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -41271,18 +31741,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -41306,9 +31764,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41321,12 +31776,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41350,9 +31799,6 @@ task dft optimize input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -41360,14 +31806,12 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -41388,9 +31832,6 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -41416,12 +31857,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41458,18 +31893,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41489,14 +31912,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113442250 + Total DFT energy = -152.860113442310 **** WARNING Zero Coefficient **** on atom " O" @@ -41517,18 +31940,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41541,18 +31952,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41565,12 +31964,6 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41607,7 +32000,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41620,24 +32012,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41650,63 +32024,11 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -41726,10 +32048,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41748,57 +32066,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentu - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - -m value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41913,12 +32180,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41961,12 +32222,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42063,18 +32318,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42165,12 +32408,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42201,30 +32438,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42249,14 +32468,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42323,22 +32534,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -42357,14 +32552,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -42377,7 +32572,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -42392,7 +32587,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -42401,12 +32596,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -42424,19 +32619,19 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.112094 -2.637166 0.000000 0.000014 -0.000004 0.000000 5 H -0.780174 -3.265255 -1.443165 -0.000005 0.000002 -0.000002 6 H -0.780174 -3.265255 1.443165 -0.000005 0.000002 0.000002 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.66 | + | CPU | 0.01 | 0.66 | ---------------------------------------- | WALL | 0.01 | 0.66 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -152.86011344 -1.5D-09 0.00001 0.00000 0.00026 0.00060 44.4 +@ 10 -152.86011344 -1.5D-09 0.00001 0.00000 0.00026 0.00060 45.5 ok ok @@ -42445,7 +32640,7 @@ m value: 0 standard basis set name: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95576 0.00000 @@ -42461,31 +32656,15 @@ m value: 0 standard basis set name: "aug-pc-2" 11 Torsion 1 3 4 5 58.27252 -0.00000 12 Torsion 1 3 4 6 -58.27252 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -42493,12 +32672,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42509,15 +32682,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -42540,7 +32704,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -42560,17 +32724,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -42603,31 +32756,13 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -42645,37 +32780,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42692,17 +32796,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" @@ -42737,22 +32830,10 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42789,18 +32870,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42828,12 +32897,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42851,15 +32917,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -42891,9 +32948,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42903,7 +32957,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -42924,18 +32978,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -42946,8 +32988,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -42959,7 +32999,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -42977,21 +33017,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -43007,17 +33035,10 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -43032,7 +33053,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -43069,6 +33090,7 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -43081,7 +33103,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -43095,12 +33116,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -43137,12 +33152,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -43155,12 +33164,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -43197,12 +33200,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -43215,31 +33212,16 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -43247,9 +33229,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -43281,18 +33260,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -43324,12 +33291,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -43348,14 +33315,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -43368,7 +33335,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -43383,7 +33350,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -43399,60 +33366,60 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 44.6 - Time prior to 1st pass: 44.6 + + Time after variat. SCF: 45.7 + Time prior to 1st pass: 45.7 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134223 -1.89D+02 4.07D-06 2.20D-07 45.0 - d= 0,ls=0.0,diis 2 -152.8601134466 -2.43D-08 1.06D-06 1.10D-08 45.4 - d= 0,ls=0.0,diis 3 -152.8601134466 7.90D-12 3.68D-07 1.40D-08 45.7 + d= 0,ls=0.0,diis 1 -152.8601134224 -1.89D+02 4.07D-06 2.20D-07 46.0 + d= 0,ls=0.0,diis 2 -152.8601134466 -2.43D-08 1.06D-06 1.10D-08 46.4 + d= 0,ls=0.0,diis 3 -152.8601134466 8.10D-12 3.68D-07 1.40D-08 46.7 - Total DFT energy = -152.860113446560 - One electron energy = -282.559047999996 - Coulomb energy = 111.726748809451 - Exchange-Corr. energy = -18.599605378123 - Nuclear repulsion energy = 36.571791122107 + Total DFT energy = -152.860113446624 + One electron energy = -282.559048000737 + Coulomb energy = 111.726748809767 + Exchange-Corr. energy = -18.599605378114 + Nuclear repulsion energy = 36.571791122460 Numeric. integr. density = 19.999999999613 - Total iterative time = 1.1s + Total iterative time = 1.0s + - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -43460,26 +33427,26 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 283.735401032929 -0.351031619093 0.000000000000 - -0.351031619093 8.269333463864 0.000000000000 - 0.000000000000 0.000000000000 283.608834453777 + 283.735401021831 -0.351031618515 0.000000000000 + -0.351031618515 8.269333463979 0.000000000000 + 0.000000000000 0.000000000000 283.608834442350 Line search: step= 1.00 grad=-3.1D-09 hess=-1.3D-09 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 11 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06593335 1.52463592 0.00000000 @@ -43488,51 +33455,39 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 8.0000 0.05933795 -1.39559357 0.00000000 5 H 1.0000 -0.41291363 -1.72785763 -0.76368144 6 H 1.0000 -0.41291363 -1.72785763 0.76368144 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5717911221 + + Effective nuclear repulsion energy (a.u.) 36.5717911225 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0103245221 0.0829822139 0.0000000000 - + -0.0103245218 0.0829822131 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -43554,9 +33509,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -43576,22 +33528,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -43640,16 +33576,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -43679,21 +33605,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -43778,44 +33689,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -43843,8 +33716,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -43876,12 +33747,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -44044,12 +33909,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -44072,19 +33931,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -44103,29 +33949,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -44140,18 +33963,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -44182,27 +33993,17 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -44210,16 +34011,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -44232,14 +34023,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -44252,24 +34035,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -44291,33 +34061,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -44333,10 +34076,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -44375,14 +34114,14 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113446560 + Total DFT energy = -152.860113446624 **** WARNING Zero Coefficient **** on atom " O" @@ -44392,10 +34131,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -44407,11 +34142,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -44425,19 +34155,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -44450,14 +34167,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -44469,18 +34178,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -44509,28 +34206,8 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -44561,17 +34238,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -44584,18 +34250,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -44631,7 +34285,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -44656,9 +34309,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -44696,12 +34346,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -44767,7 +34411,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -44823,18 +34466,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -44871,18 +34502,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -44937,18 +34556,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -45063,12 +34670,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -45087,26 +34688,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -45137,12 +34718,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -45155,76 +34730,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -45243,14 +34754,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -45263,7 +34774,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -45278,7 +34789,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -45287,12 +34798,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -45310,19 +34821,19 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.112132 -2.637289 0.000000 0.000013 -0.000006 0.000000 5 H -0.780294 -3.265177 -1.443149 -0.000005 0.000003 0.000003 6 H -0.780294 -3.265177 1.443149 -0.000005 0.000003 -0.000003 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -152.86011345 -4.3D-09 0.00000 0.00000 0.00015 0.00045 47.3 +@ 11 -152.86011345 -4.3D-09 0.00000 0.00000 0.00015 0.00045 48.3 ok ok @@ -45331,7 +34842,7 @@ m value: 0 standard basis set name: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95576 0.00000 @@ -45347,27 +34858,15 @@ m value: 0 standard basis set name: "aug-pc-2" 11 Torsion 1 3 4 5 58.26966 -0.00000 12 Torsion 1 3 4 6 -58.26966 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -45381,12 +34880,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -45411,17 +34904,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -45437,7 +34919,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -45446,8 +34928,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -45465,7 +34945,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -45485,19 +34964,10 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -45517,20 +34987,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -45543,11 +34999,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -45567,11 +35018,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -45605,9 +35051,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -45615,30 +35058,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -45646,20 +35070,11 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -45669,17 +35084,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -45717,24 +35121,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -45750,49 +35136,32 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -45800,12 +35169,8 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -45818,9 +35183,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -45831,12 +35193,10 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -45857,10 +35217,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -45871,16 +35227,8 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -45890,18 +35238,13 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -45915,16 +35258,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -45942,13 +35281,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" @@ -45956,11 +35288,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -45980,10 +35312,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -45994,20 +35322,8 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46025,8 +35341,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -46039,13 +35353,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -46062,12 +35369,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46077,7 +35381,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -46085,14 +35389,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -46119,12 +35420,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46135,18 +35430,18 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -46155,9 +35450,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46182,15 +35474,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46210,12 +35493,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -46234,14 +35517,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -46254,7 +35537,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -46269,7 +35552,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -46285,60 +35568,60 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 47.5 - Time prior to 1st pass: 47.5 + + Time after variat. SCF: 48.5 + Time prior to 1st pass: 48.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134096 -1.89D+02 4.25D-06 3.67D-07 47.8 - d= 0,ls=0.0,diis 2 -152.8601134488 -3.92D-08 1.57D-06 1.95D-08 48.2 - d= 0,ls=0.0,diis 3 -152.8601134488 -4.77D-11 5.29D-07 2.35D-08 48.5 + d= 0,ls=0.0,diis 1 -152.8601134097 -1.89D+02 4.25D-06 3.67D-07 48.9 + d= 0,ls=0.0,diis 2 -152.8601134489 -3.92D-08 1.57D-06 1.95D-08 49.2 + d= 0,ls=0.0,diis 3 -152.8601134489 -4.80D-11 5.29D-07 2.35D-08 49.5 - Total DFT energy = -152.860113448828 - One electron energy = -282.558741608733 - Coulomb energy = 111.726644361590 - Exchange-Corr. energy = -18.599608563663 - Nuclear repulsion energy = 36.571592361977 + Total DFT energy = -152.860113448902 + One electron energy = -282.558741610505 + Coulomb energy = 111.726644362323 + Exchange-Corr. energy = -18.599608563642 + Nuclear repulsion energy = 36.571592362922 Numeric. integr. density = 20.000000001151 Total iterative time = 1.0s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -46346,26 +35629,26 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 283.741440045939 -0.360782096913 0.000000000000 - -0.360782096913 8.268733903051 0.000000000000 - 0.000000000000 0.000000000000 283.614053543376 + 283.741440018683 -0.360782093313 0.000000000000 + -0.360782093313 8.268733903182 0.000000000000 + 0.000000000000 0.000000000000 283.614053516199 Line search: step= 1.00 grad=-3.4D-09 hess= 1.1D-09 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 12 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06590518 1.52476389 0.00000000 @@ -46374,51 +35657,39 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 8.0000 0.05924097 -1.39548269 0.00000000 5 H 1.0000 -0.41283596 -1.72797789 -0.76369146 6 H 1.0000 -0.41283596 -1.72797789 0.76369146 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5715923620 + + Effective nuclear repulsion energy (a.u.) 36.5715923629 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0112348820 0.0861418410 0.0000000000 - + -0.0112348818 0.0861418401 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -46426,12 +35697,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46474,14 +35739,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46511,10 +35768,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -46534,12 +35787,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46558,39 +35805,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46608,9 +35822,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -46642,12 +35853,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46657,7 +35862,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -46690,12 +35895,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46714,18 +35913,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46750,12 +35937,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46774,12 +35955,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46798,12 +35973,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46825,18 +35994,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -46846,12 +36003,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46861,12 +36012,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46887,11 +36035,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -46902,29 +36045,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46961,12 +36087,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -46978,14 +36098,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -46993,8 +36110,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -47005,7 +36120,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -47020,18 +36135,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47050,20 +36153,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47080,6 +36169,7 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -47102,7 +36192,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -47110,7 +36200,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -47157,17 +36246,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -47182,18 +36261,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47209,11 +36276,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47224,16 +36289,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -47261,14 +36316,14 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113448828 + Total DFT energy = -152.860113448902 **** WARNING Zero Coefficient **** on atom " O" @@ -47277,21 +36332,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47304,15 +36350,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47328,8 +36365,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -47343,29 +36378,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -47379,7 +36391,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -47388,10 +36399,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -47403,18 +36410,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47427,18 +36422,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47469,12 +36452,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47487,18 +36464,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47541,12 +36506,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47565,18 +36524,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47607,21 +36554,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47675,9 +36607,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -47703,18 +36632,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47775,18 +36692,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47811,16 +36716,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47833,8 +36728,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47859,12 +36752,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47907,38 +36794,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -47950,10 +36805,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -48057,14 +36908,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -48095,22 +36938,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -48129,14 +36956,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -48149,7 +36976,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -48164,7 +36991,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -48173,12 +37000,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -48196,19 +37023,19 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.111949 -2.637080 0.000000 0.000013 -0.000003 0.000000 5 H -0.780147 -3.265405 -1.443168 -0.000005 0.000001 -0.000002 6 H -0.780147 -3.265405 1.443168 -0.000005 0.000001 0.000002 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.66 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -152.86011345 -2.3D-09 0.00000 0.00000 0.00018 0.00040 50.1 +@ 12 -152.86011345 -2.3D-09 0.00000 0.00000 0.00018 0.00040 51.1 ok ok @@ -48217,7 +37044,7 @@ m value: 0 standard basis set name: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95575 0.00000 @@ -48232,40 +37059,16 @@ m value: 0 standard basis set name: "aug-pc-2" 10 Bend 5 4 6 105.81517 -0.00000 11 Torsion 1 3 4 5 58.27844 -0.00000 12 Torsion 1 3 4 6 -58.27844 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -48309,12 +37112,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -48339,22 +37136,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -48402,8 +37189,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -48435,18 +37220,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -48483,76 +37256,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -48570,9 +37273,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -48621,10 +37321,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -48650,13 +37346,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -48669,15 +37358,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -48701,19 +37381,10 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -48729,20 +37400,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -48767,12 +37424,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -48803,27 +37454,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -48872,12 +37502,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -48956,18 +37580,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -49034,13 +37646,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -49065,12 +37670,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -49096,12 +37695,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -49120,14 +37719,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -49140,7 +37739,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -49155,7 +37754,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -49171,60 +37770,60 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 50.3 - Time prior to 1st pass: 50.3 + + Time after variat. SCF: 51.3 + Time prior to 1st pass: 51.3 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134405 -1.89D+02 2.75D-06 9.38D-08 50.6 - d= 0,ls=0.0,diis 2 -152.8601134510 -1.04D-08 6.79D-07 4.60D-09 51.0 - d= 0,ls=0.0,diis 3 -152.8601134510 2.13D-12 2.37D-07 5.86D-09 51.3 + d= 0,ls=0.0,diis 1 -152.8601134405 -1.89D+02 2.75D-06 9.38D-08 51.7 + d= 0,ls=0.0,diis 2 -152.8601134510 -1.04D-08 6.79D-07 4.60D-09 52.0 + d= 0,ls=0.0,diis 3 -152.8601134510 1.71D-12 2.37D-07 5.86D-09 52.3 - Total DFT energy = -152.860113450960 - One electron energy = -282.558941734301 - Coulomb energy = 111.726711250827 - Exchange-Corr. energy = -18.599605514498 - Nuclear repulsion energy = 36.571722547012 + Total DFT energy = -152.860113450958 + One electron energy = -282.558941735670 + Coulomb energy = 111.726711251553 + Exchange-Corr. energy = -18.599605514509 + Nuclear repulsion energy = 36.571722547668 Numeric. integr. density = 19.999999999624 Total iterative time = 1.0s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -49232,26 +37831,26 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 283.737865127064 -0.360227105991 0.000000000000 - -0.360227105991 8.268621182431 0.000000000000 - 0.000000000000 0.000000000000 283.610507586378 + 283.737865107112 -0.360227100795 0.000000000000 + -0.360227100795 8.268621182811 0.000000000000 + 0.000000000000 0.000000000000 283.610507566470 Line search: - step= 1.00 grad=-1.9D-09 hess=-2.3D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-1.9D-09 hess=-1.5D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 13 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06591313 1.52470173 0.00000000 @@ -49260,51 +37859,39 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 8.0000 0.05924709 -1.39552223 0.00000000 5 H 1.0000 -0.41287664 -1.72795718 -0.76368502 6 H 1.0000 -0.41287664 -1.72795718 0.76368502 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5717225470 + + Effective nuclear repulsion energy (a.u.) 36.5717225477 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0112590214 0.0847965539 0.0000000000 - + -0.0112590208 0.0847965520 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -49312,12 +37899,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -49327,16 +37908,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -49346,7 +37917,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -49361,16 +37931,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -49378,13 +37938,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -49396,15 +37949,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -49420,53 +37964,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -49504,12 +38001,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -49600,12 +38091,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -49630,17 +38115,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -49665,15 +38139,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -49727,7 +38192,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -49741,24 +38205,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -49789,12 +38241,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -49849,15 +38295,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -49933,12 +38370,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -49948,25 +38379,7 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -50002,12 +38415,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50020,18 +38427,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50044,11 +38439,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50061,24 +38451,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -50092,12 +38469,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50147,14 +38518,14 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113450960 + Total DFT energy = -152.860113450958 **** WARNING Zero Coefficient **** on atom " O" @@ -50163,12 +38534,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50181,21 +38546,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50210,9 +38560,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -50223,20 +38570,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50255,34 +38588,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50301,22 +38606,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50329,16 +38618,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50369,12 +38648,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50410,8 +38683,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -50419,24 +38690,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50448,8 +38707,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -50481,28 +38738,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50521,12 +38756,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50536,8 +38765,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -50589,12 +38816,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50613,12 +38834,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50643,12 +38858,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50685,24 +38894,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50757,18 +38954,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50817,12 +39002,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50859,14 +39038,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50884,10 +39055,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -50907,16 +39074,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -50983,20 +39140,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -51015,14 +39158,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -51035,7 +39178,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -51050,7 +39193,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -51059,12 +39202,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -51082,19 +39225,19 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.111961 -2.637155 0.000000 0.000011 -0.000005 0.000000 5 H -0.780224 -3.265366 -1.443155 -0.000004 0.000003 0.000002 6 H -0.780224 -3.265366 1.443155 -0.000004 0.000003 -0.000002 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.66 | + | CPU | 0.01 | 0.66 | ---------------------------------------- | WALL | 0.01 | 0.66 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -152.86011345 -2.1D-09 0.00000 0.00000 0.00010 0.00030 52.8 +@ 13 -152.86011345 -2.1D-09 0.00000 0.00000 0.00010 0.00030 53.9 ok ok @@ -51103,7 +39246,7 @@ m value: 0 standard basis set name: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95575 0.00000 @@ -51118,28 +39261,16 @@ m value: 0 standard basis set name: "aug-pc-2" 10 Bend 5 4 6 105.81436 -0.00000 11 Torsion 1 3 4 5 58.27711 -0.00000 12 Torsion 1 3 4 6 -58.27711 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -51147,12 +39278,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51201,12 +39326,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51228,14 +39347,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -51248,43 +39359,15 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51309,24 +39392,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51351,12 +39422,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51369,12 +39434,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51447,42 +39506,18 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51495,12 +39530,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51525,12 +39554,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51555,12 +39578,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51573,24 +39590,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51621,36 +39626,18 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51675,12 +39662,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51691,7 +39672,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -51705,12 +39685,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51739,7 +39713,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -51747,12 +39720,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51777,17 +39744,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -51807,12 +39769,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51820,18 +39776,13 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -51843,12 +39794,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51858,7 +39803,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -51870,13 +39815,11 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -51888,28 +39831,17 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51934,12 +39866,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -51951,17 +39877,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -51982,12 +39897,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -52006,14 +39921,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -52026,7 +39941,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -52041,7 +39956,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -52057,60 +39972,60 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 53.0 - Time prior to 1st pass: 53.0 + + Time after variat. SCF: 54.1 + Time prior to 1st pass: 54.1 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134327 -1.89D+02 2.95D-06 1.83D-07 53.4 - d= 0,ls=0.0,diis 2 -152.8601134522 -1.95D-08 1.13D-06 9.89D-09 53.7 - d= 0,ls=0.0,diis 3 -152.8601134522 -2.45D-11 3.80D-07 1.19D-08 54.1 + d= 0,ls=0.0,diis 1 -152.8601134327 -1.89D+02 2.95D-06 1.83D-07 54.5 + d= 0,ls=0.0,diis 2 -152.8601134522 -1.95D-08 1.13D-06 9.89D-09 54.8 + d= 0,ls=0.0,diis 3 -152.8601134522 -2.41D-11 3.80D-07 1.19D-08 55.2 - Total DFT energy = -152.860113452216 - One electron energy = -282.558721223450 - Coulomb energy = 111.726640793714 - Exchange-Corr. energy = -18.599607904838 - Nuclear repulsion energy = 36.571574882357 + Total DFT energy = -152.860113452227 + One electron energy = -282.558721224193 + Coulomb energy = 111.726640793970 + Exchange-Corr. energy = -18.599607904824 + Nuclear repulsion energy = 36.571574882819 Numeric. integr. density = 19.999999999613 Total iterative time = 1.1s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -52118,26 +40033,26 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 283.742108536242 -0.367533481240 0.000000000000 - -0.367533481240 8.268165492927 0.000000000000 - 0.000000000000 0.000000000000 283.614128880765 + 283.742108524981 -0.367533477039 0.000000000000 + -0.367533477039 8.268165493165 0.000000000000 + 0.000000000000 0.000000000000 283.614128869685 Line search: - step= 1.00 grad=-2.1D-09 hess= 8.3D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-2.1D-09 hess= 8.2D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 14 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06589267 1.52479192 0.00000000 @@ -52146,39 +40061,159 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 8.0000 0.05917455 -1.39544280 0.00000000 5 H 1.0000 -0.41282248 -1.72804598 -0.76369258 6 H 1.0000 -0.41282248 -1.72804598 0.76369258 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5715748824 + + Effective nuclear repulsion energy (a.u.) 36.5715748828 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0119479175 0.0870401554 0.0000000000 - + -0.0119479172 0.0870401537 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -52270,12 +40305,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -52288,120 +40317,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -52438,19 +40353,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -52469,78 +40371,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -52589,11 +40419,84 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -52678,12 +40581,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -52750,216 +40647,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -53033,14 +40720,14 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113452216 + Total DFT energy = -152.860113452227 **** WARNING Zero Coefficient **** on atom " O" @@ -53061,11 +40748,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -53096,11 +40778,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -53112,13 +40789,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -53132,19 +40802,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -53174,17 +40831,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -53199,27 +40845,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -53298,8 +40923,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -53318,12 +40941,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -53348,12 +40965,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -53390,15 +41001,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -53409,18 +41011,8 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -53432,32 +41024,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -53506,9 +41072,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -53521,12 +41084,10 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -53565,12 +41126,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -53601,12 +41156,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -53628,17 +41177,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -53653,15 +41192,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -53669,16 +41204,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -53690,14 +41221,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -53705,24 +41228,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -53747,12 +41252,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -53765,16 +41264,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -53793,22 +41282,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -53832,8 +41305,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -53853,18 +41324,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -53882,7 +41341,7 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + General Information ------------------- SCF calculation type: DFT @@ -53901,14 +41360,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -53921,7 +41380,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -53936,7 +41395,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -53945,12 +41404,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -53968,19 +41427,19 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.111824 -2.637005 0.000000 0.000011 -0.000002 0.000000 5 H -0.780121 -3.265533 -1.443170 -0.000004 0.000001 -0.000001 6 H -0.780121 -3.265533 1.443170 -0.000004 0.000001 0.000001 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.66 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 14 -152.86011345 -1.3D-09 0.00000 0.00000 0.00012 0.00027 55.7 +@ 14 -152.86011345 -1.3D-09 0.00000 0.00000 0.00012 0.00027 56.8 ok ok @@ -53989,7 +41448,7 @@ m value: 0 standard basis set name: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95575 0.00000 @@ -54004,28 +41463,16 @@ m value: 0 standard basis set name: "aug-pc-2" 10 Bend 5 4 6 105.81555 -0.00000 11 Torsion 1 3 4 5 58.28361 -0.00000 12 Torsion 1 3 4 6 -58.28361 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -54045,12 +41492,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54081,12 +41522,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54117,23 +41552,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54146,12 +41564,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54170,24 +41582,13 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -54207,24 +41608,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54237,19 +41626,11 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -54261,12 +41642,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54279,12 +41654,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54303,12 +41672,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54319,11 +41682,12 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -54341,7 +41705,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -54349,12 +41713,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -54372,13 +41735,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54391,12 +41750,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54407,6 +41760,7 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -54417,8 +41771,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -54440,21 +41792,14 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -54465,16 +41810,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54487,10 +41822,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54533,14 +41864,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54556,8 +41879,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -54565,16 +41886,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54593,18 +41904,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54620,18 +41919,11 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54640,9 +41932,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -54656,25 +41945,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54699,10 +41975,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54712,22 +41984,11 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -54753,12 +42014,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54771,11 +42026,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54785,38 +42035,25 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -54831,12 +42068,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54868,12 +42099,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -54892,14 +42123,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -54912,7 +42143,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -54927,7 +42158,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -54943,60 +42174,60 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 55.9 - Time prior to 1st pass: 55.9 + + Time after variat. SCF: 57.0 + Time prior to 1st pass: 57.0 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134495 -1.89D+02 1.87D-06 3.95D-08 56.2 - d= 0,ls=0.0,diis 2 -152.8601134539 -4.45D-09 4.25D-07 1.86D-09 56.6 - d= 0,ls=0.0,diis 3 -152.8601134539 -9.09D-13 1.50D-07 2.38D-09 56.9 + d= 0,ls=0.0,diis 1 -152.8601134495 -1.89D+02 1.87D-06 3.95D-08 57.4 + d= 0,ls=0.0,diis 2 -152.8601134540 -4.47D-09 4.25D-07 1.86D-09 57.7 + d= 0,ls=0.0,diis 3 -152.8601134540 -3.13D-13 1.50D-07 2.38D-09 58.0 - Total DFT energy = -152.860113453937 - One electron energy = -282.558859633819 - Coulomb energy = 111.726685736135 - Exchange-Corr. energy = -18.599605741552 - Nuclear repulsion energy = 36.571666185299 + Total DFT energy = -152.860113453969 + One electron energy = -282.558859633709 + Coulomb energy = 111.726685736013 + Exchange-Corr. energy = -18.599605741554 + Nuclear repulsion energy = 36.571666185281 Numeric. integr. density = 19.999999999619 Total iterative time = 1.0s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -55004,26 +42235,26 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 283.739746494110 -0.367815691751 0.000000000000 - -0.367815691751 8.268031203566 0.000000000000 - 0.000000000000 0.000000000000 283.611730743853 + 283.739746500297 -0.367815696055 0.000000000000 + -0.367815696055 8.268031203379 0.000000000000 + 0.000000000000 0.000000000000 283.611730749401 Line search: - step= 1.00 grad=-1.2D-09 hess=-4.8D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-1.2D-09 hess=-5.0D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 15 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06589678 1.52475292 0.00000000 @@ -55032,13 +42263,13 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 8.0000 0.05917219 -1.39546539 0.00000000 5 H 1.0000 -0.41284828 -1.72803852 -0.76368812 6 H 1.0000 -0.41284828 -1.72803852 0.76368812 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 36.5716661853 @@ -55046,25 +42277,25 @@ m value: 0 standard basis set name: "aug-pc-2" ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0120335253 0.0862254832 0.0000000000 - + -0.0120335256 0.0862254841 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -55072,584 +42303,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -55727,6 +42380,8 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -55840,6 +42495,354 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -55919,14 +42922,14 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113453937 + Total DFT energy = -152.860113453969 **** WARNING Zero Coefficient **** on atom " O" @@ -55947,12 +42950,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -55974,62 +42971,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -56049,24 +42990,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -56085,10 +43008,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -56107,15 +43026,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -56133,37 +43043,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -56183,11 +43062,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -56196,19 +43070,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -56233,16 +43100,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -56255,13 +43112,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -56279,8 +43129,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -56300,11 +43148,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -56407,12 +43250,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -56454,50 +43291,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -56505,12 +43298,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -56757,18 +43544,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -56787,14 +43562,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -56807,7 +43582,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -56822,7 +43597,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -56831,12 +43606,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -56854,19 +43629,19 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.111819 -2.637047 0.000000 0.000009 -0.000004 0.000000 5 H -0.780170 -3.265519 -1.443161 -0.000004 0.000002 0.000002 6 H -0.780170 -3.265519 1.443161 -0.000004 0.000002 -0.000002 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 15 -152.86011345 -1.7D-09 0.00000 0.00000 0.00007 0.00021 58.4 +@ 15 -152.86011345 -1.7D-09 0.00000 0.00000 0.00007 0.00021 59.6 ok ok @@ -56875,7 +43650,7 @@ m value: 0 standard basis set name: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95575 0.00000 @@ -56890,28 +43665,16 @@ m value: 0 standard basis set name: "aug-pc-2" 10 Bend 5 4 6 105.81505 -0.00000 11 Torsion 1 3 4 5 58.28321 -0.00000 12 Torsion 1 3 4 6 -58.28321 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -56919,12 +43682,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -56949,32 +43706,18 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -56985,10 +43728,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -57004,36 +43743,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -57051,12 +43760,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -57075,18 +43778,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -57183,12 +43874,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -57211,12 +43896,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -57231,35 +43910,17 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -57273,12 +43934,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -57309,12 +43964,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -57324,7 +43973,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -57351,12 +44000,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -57369,12 +44012,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -57393,16 +44030,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -57445,16 +44072,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -57466,22 +44083,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -57518,8 +44119,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -57539,16 +44138,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -57578,8 +44167,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -57592,10 +44179,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -57606,11 +44189,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -57622,10 +44203,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -57651,12 +44228,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -57667,13 +44238,13 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -57687,38 +44258,14 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -57754,12 +44301,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -57778,14 +44325,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -57798,7 +44345,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -57813,7 +44360,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -57829,60 +44376,60 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 58.6 - Time prior to 1st pass: 58.6 + + Time after variat. SCF: 59.8 + Time prior to 1st pass: 59.8 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134448 -1.89D+02 2.08D-06 9.46D-08 59.0 - d= 0,ls=0.0,diis 2 -152.8601134549 -1.01D-08 8.21D-07 5.15D-09 59.3 - d= 0,ls=0.0,diis 3 -152.8601134549 -1.38D-11 2.76D-07 6.14D-09 59.6 + d= 0,ls=0.0,diis 1 -152.8601134448 -1.89D+02 2.08D-06 9.46D-08 60.2 + d= 0,ls=0.0,diis 2 -152.8601134548 -1.00D-08 8.21D-07 5.15D-09 60.5 + d= 0,ls=0.0,diis 3 -152.8601134549 -1.39D-11 2.76D-07 6.14D-09 60.8 - Total DFT energy = -152.860113454876 - One electron energy = -282.558703801545 - Coulomb energy = 111.726637313036 - Exchange-Corr. energy = -18.599607388830 - Nuclear repulsion energy = 36.571560422462 + Total DFT energy = -152.860113454861 + One electron energy = -282.558703801742 + Coulomb energy = 111.726637313099 + Exchange-Corr. energy = -18.599607388813 + Nuclear repulsion energy = 36.571560422595 Numeric. integr. density = 19.999999999623 Total iterative time = 1.0s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -57890,26 +44437,26 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 283.742731783788 -0.373381112714 0.000000000000 - -0.373381112714 8.267675119038 0.000000000000 - 0.000000000000 0.000000000000 283.614239129048 + 283.742731781123 -0.373381112903 0.000000000000 + -0.373381112903 8.267675119086 0.000000000000 + 0.000000000000 0.000000000000 283.614239126167 Line search: - step= 1.00 grad=-1.3D-09 hess= 3.9D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-1.3D-09 hess= 4.4D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 16 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06588170 1.52481724 0.00000000 @@ -57918,51 +44465,39 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 8.0000 0.05911700 -1.39540758 0.00000000 5 H 1.0000 -0.41280995 -1.72810506 -0.76369361 6 H 1.0000 -0.41280995 -1.72810506 0.76369361 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5715604225 + + Effective nuclear repulsion energy (a.u.) 36.5715604226 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0125640919 0.0878411140 0.0000000000 - + -0.0125640921 0.0878411136 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -57982,12 +44517,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58000,12 +44529,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58039,14 +44562,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -58066,12 +44581,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58083,19 +44592,9 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58108,12 +44607,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58132,12 +44625,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58184,25 +44671,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -58233,17 +44701,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -58276,12 +44733,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58294,12 +44745,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58312,12 +44757,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58342,12 +44781,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58360,12 +44793,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58390,24 +44817,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58420,24 +44835,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58462,12 +44865,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58486,12 +44883,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58510,12 +44901,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58528,12 +44913,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58558,12 +44937,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58588,24 +44961,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58624,12 +44985,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58690,12 +45045,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58706,39 +45055,14 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58748,7 +45072,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -58769,17 +45093,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58805,14 +45124,14 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113454876 + Total DFT energy = -152.860113454861 **** WARNING Zero Coefficient **** on atom " O" @@ -58821,27 +45140,10 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -58855,7 +45157,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -58887,12 +45188,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58947,11 +45242,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58988,16 +45278,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -59070,12 +45350,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -59094,13 +45368,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -59112,13 +45379,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -59132,22 +45392,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -59191,21 +45440,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -59226,14 +45460,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -59258,23 +45484,10 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -59286,7 +45499,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -59300,12 +45512,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -59383,9 +45589,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -59393,15 +45596,9 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -59447,14 +45644,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -59496,10 +45685,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -59524,10 +45709,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -59565,96 +45746,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -59673,14 +45764,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -59693,7 +45784,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -59708,7 +45799,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -59717,12 +45808,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -59740,19 +45831,19 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.111715 -2.636938 0.000000 0.000009 -0.000002 0.000000 5 H -0.780098 -3.265645 -1.443172 -0.000004 0.000001 -0.000001 6 H -0.780098 -3.265645 1.443172 -0.000004 0.000001 0.000001 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 16 -152.86011345 -9.4D-10 0.00000 0.00000 0.00009 0.00018 61.2 +@ 16 -152.86011345 -8.9D-10 0.00000 0.00000 0.00009 0.00018 62.4 ok ok @@ -59761,7 +45852,7 @@ m value: 0 standard basis set name: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95575 0.00000 @@ -59776,28 +45867,16 @@ m value: 0 standard basis set name: "aug-pc-2" 10 Bend 5 4 6 105.81591 -0.00000 11 Torsion 1 3 4 5 58.28810 -0.00000 12 Torsion 1 3 4 6 -58.28810 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -59853,435 +45932,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -60336,47 +45986,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -60407,99 +46016,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -60541,6 +46057,353 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -60640,12 +46503,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -60664,14 +46527,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -60684,7 +46547,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -60699,7 +46562,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -60715,60 +46578,60 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 61.4 - Time prior to 1st pass: 61.4 + + Time after variat. SCF: 62.6 + Time prior to 1st pass: 62.6 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134542 -1.89D+02 1.28D-06 1.67D-08 61.8 - d= 0,ls=0.0,diis 2 -152.8601134560 -1.87D-09 2.62D-07 7.31D-10 62.1 - d= 0,ls=0.0,diis 3 -152.8601134560 -1.19D-12 9.32D-08 9.40D-10 62.4 + d= 0,ls=0.0,diis 1 -152.8601134542 -1.89D+02 1.28D-06 1.67D-08 63.0 + d= 0,ls=0.0,diis 2 -152.8601134561 -1.91D-09 2.62D-07 7.31D-10 63.4 + d= 0,ls=0.0,diis 3 -152.8601134561 -9.95D-13 9.32D-08 9.40D-10 63.7 - Total DFT energy = -152.860113456022 - One electron energy = -282.558796487248 - Coulomb energy = 111.726667298578 - Exchange-Corr. energy = -18.599605909396 - Nuclear repulsion energy = 36.571621642043 + Total DFT energy = -152.860113456072 + One electron energy = -282.558796487292 + Coulomb energy = 111.726667298459 + Exchange-Corr. energy = -18.599605909386 + Nuclear repulsion energy = 36.571621642147 Numeric. integr. density = 19.999999999633 Total iterative time = 1.0s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -60776,26 +46639,26 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 283.741207803815 -0.374133601124 0.000000000000 - -0.374133601124 8.267537052654 0.000000000000 - 0.000000000000 0.000000000000 283.612642040243 + 283.741207809004 -0.374133609226 0.000000000000 + -0.374133609226 8.267537052117 0.000000000000 + 0.000000000000 0.000000000000 283.612642044521 Line search: - step= 1.00 grad=-8.4D-10 hess=-3.1D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-8.4D-10 hess=-3.7D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 17 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06588338 1.52479359 0.00000000 @@ -60804,61 +46667,39 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 8.0000 0.05910986 -1.39541928 0.00000000 5 H 1.0000 -0.41282594 -1.72810571 -0.76369066 6 H 1.0000 -0.41282594 -1.72810571 0.76369066 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5716216420 + + Effective nuclear repulsion energy (a.u.) 36.5716216421 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0126807426 0.0873734289 0.0000000000 - + -0.0126807431 0.0873734309 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -60876,20 +46717,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -60897,20 +46724,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -60918,21 +46736,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -60957,11 +46760,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -61024,18 +46822,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61048,41 +46839,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61092,7 +46854,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -61101,10 +46863,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61123,15 +46881,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61150,12 +46899,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61180,22 +46923,10 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -61204,9 +46935,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61215,15 +46943,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -61232,21 +46951,9 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -61255,31 +46962,19 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -61312,12 +47007,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61348,47 +47037,27 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -61422,13 +47091,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61446,15 +47108,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -61522,7 +47175,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61546,7 +47198,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -61571,7 +47222,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -61608,7 +47258,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -61621,7 +47270,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -61647,36 +47295,23 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Summary of "ao basis" -> "ao basis" (spherical) @@ -61691,14 +47326,14 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113456022 + Total DFT energy = -152.860113456072 **** WARNING Zero Coefficient **** on atom " O" @@ -61707,38 +47342,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61757,12 +47360,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61776,11 +47373,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -61794,18 +47386,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61818,12 +47398,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -61831,6 +47405,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -61858,8 +47433,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -61871,21 +47444,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -61924,16 +47488,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -61963,24 +47517,11 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62009,7 +47550,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -62017,14 +47557,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62067,27 +47599,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62136,21 +47647,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -62170,13 +47671,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62194,22 +47688,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -62270,23 +47748,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -62337,12 +47798,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62391,12 +47846,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62424,12 +47873,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -62445,9 +47888,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62466,27 +47906,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -62499,16 +47923,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -62519,12 +47938,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -62535,12 +47948,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -62559,14 +47966,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -62579,7 +47986,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -62594,7 +48001,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -62603,12 +48010,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -62626,19 +48033,19 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.111701 -2.636960 0.000000 0.000008 -0.000004 0.000000 5 H -0.780128 -3.265646 -1.443166 -0.000003 0.000002 0.000001 6 H -0.780128 -3.265646 1.443166 -0.000003 0.000002 -0.000001 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.66 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 17 -152.86011346 -1.1D-09 0.00000 0.00000 0.00005 0.00014 64.0 +@ 17 -152.86011346 -1.2D-09 0.00000 0.00000 0.00005 0.00014 65.3 ok ok @@ -62647,7 +48054,7 @@ m value: 0 standard basis set name: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95575 0.00000 @@ -62663,27 +48070,15 @@ m value: 0 standard basis set name: "aug-pc-2" 11 Torsion 1 3 4 5 58.28827 -0.00000 12 Torsion 1 3 4 6 -58.28827 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -62691,19 +48086,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62716,25 +48104,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62753,12 +48128,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62771,20 +48140,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62815,12 +48170,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62857,50 +48206,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62943,12 +48248,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62961,13 +48260,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -63004,47 +48296,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -63093,22 +48344,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -63127,12 +48362,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -63145,14 +48374,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -63213,12 +48434,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -63255,18 +48470,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -63307,18 +48510,8 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -63331,12 +48524,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -63421,14 +48608,8 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -63462,7 +48643,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -63475,7 +48655,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -63526,12 +48705,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -63550,14 +48729,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -63570,7 +48749,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -63585,7 +48764,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -63601,60 +48780,60 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 64.1 - Time prior to 1st pass: 64.1 + + Time after variat. SCF: 65.5 + Time prior to 1st pass: 65.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134514 -1.89D+02 1.50D-06 5.05D-08 64.5 - d= 0,ls=0.0,diis 2 -152.8601134567 -5.33D-09 6.07D-07 2.77D-09 64.8 - d= 0,ls=0.0,diis 3 -152.8601134567 -9.04D-12 2.05D-07 3.29D-09 65.2 + d= 0,ls=0.0,diis 1 -152.8601134514 -1.89D+02 1.50D-06 5.05D-08 65.9 + d= 0,ls=0.0,diis 2 -152.8601134567 -5.34D-09 6.07D-07 2.77D-09 66.2 + d= 0,ls=0.0,diis 3 -152.8601134567 -8.92D-12 2.05D-07 3.29D-09 66.5 - Total DFT energy = -152.860113456704 - One electron energy = -282.558686192195 - Coulomb energy = 111.726633382788 - Exchange-Corr. energy = -18.599606996703 - Nuclear repulsion energy = 36.571546349406 + Total DFT energy = -152.860113456745 + One electron energy = -282.558686193931 + Coulomb energy = 111.726633383628 + Exchange-Corr. energy = -18.599606996702 + Nuclear repulsion energy = 36.571546350260 Numeric. integr. density = 19.999999999632 Total iterative time = 1.0s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -63662,26 +48841,26 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 283.743327469040 -0.378440057088 0.000000000000 - -0.378440057088 8.267253627559 0.000000000000 - 0.000000000000 0.000000000000 283.614391300216 + 283.743327443957 -0.378440055899 0.000000000000 + -0.378440055899 8.267253627541 0.000000000000 + 0.000000000000 0.000000000000 283.614391274934 Line search: - step= 1.00 grad=-8.8D-10 hess= 1.9D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-8.8D-10 hess= 2.0D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 18 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06587208 1.52484013 0.00000000 @@ -63690,51 +48869,39 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 8.0000 0.05906719 -1.39537651 0.00000000 5 H 1.0000 -0.41279840 -1.72815636 -0.76369462 6 H 1.0000 -0.41279840 -1.72815636 0.76369462 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5715463494 + + Effective nuclear repulsion energy (a.u.) 36.5715463503 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0130957525 0.0885548312 0.0000000000 - + -0.0130957526 0.0885548304 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -63742,12 +48909,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -63778,24 +48939,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -63805,20 +48948,12 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -63850,30 +48985,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -63892,30 +49003,11 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -63928,11 +49020,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -63950,38 +49037,14 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -64000,12 +49063,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -64042,20 +49099,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -64066,6 +49109,7 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -64079,15 +49123,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -64100,14 +49135,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -64120,12 +49147,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -64154,16 +49175,7 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -64178,10 +49190,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -64201,18 +49209,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -64249,17 +49245,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -64288,17 +49273,12 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -64354,7 +49334,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -64379,10 +49358,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -64426,14 +49401,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -64451,10 +49418,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -64480,17 +49443,11 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -64510,12 +49467,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -64526,6 +49477,7 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -64550,7 +49502,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -64577,14 +49528,14 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113456704 + Total DFT energy = -152.860113456745 **** WARNING Zero Coefficient **** on atom " O" @@ -64605,30 +49556,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -64641,18 +49574,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -64737,8 +49658,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -64771,9 +49690,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -64834,10 +49750,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -64869,15 +49781,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -64890,12 +49793,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -64977,12 +49874,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65007,25 +49898,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65056,18 +49928,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65080,7 +49940,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65105,12 +49964,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65129,12 +49982,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65201,22 +50048,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65319,114 +50150,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -65445,14 +50168,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -65465,7 +50188,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -65480,7 +50203,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -65489,12 +50212,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -65512,7 +50235,7 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.111621 -2.636879 0.000000 0.000008 -0.000002 0.000000 5 H -0.780076 -3.265742 -1.443174 -0.000003 0.000001 -0.000000 6 H -0.780076 -3.265742 1.443174 -0.000003 0.000001 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -65520,11 +50243,11 @@ m value: 0 standard basis set name: "aug-pc-2" ---------------------------------------- | WALL | 0.01 | 0.66 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 18 -152.86011346 -6.8D-10 0.00000 0.00000 0.00006 0.00012 66.7 +@ 18 -152.86011346 -6.7D-10 0.00000 0.00000 0.00006 0.00012 68.2 ok ok @@ -65533,7 +50256,7 @@ m value: 0 standard basis set name: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95575 0.00000 @@ -65549,23 +50272,15 @@ m value: 0 standard basis set name: "aug-pc-2" 11 Torsion 1 3 4 5 58.29201 -0.00000 12 Torsion 1 3 4 6 -58.29201 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -65573,12 +50288,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65627,112 +50336,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65823,13 +50426,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65860,12 +50456,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65908,22 +50498,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -65936,24 +50516,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66014,11 +50582,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66040,14 +50603,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -66057,12 +50612,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66087,12 +50636,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66141,12 +50684,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66159,12 +50696,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66189,12 +50720,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66219,12 +50744,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66261,12 +50780,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66279,12 +50792,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66297,12 +50804,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66351,12 +50852,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66412,12 +50907,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -66436,14 +50931,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -66456,7 +50951,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -66471,7 +50966,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -66487,59 +50982,59 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 66.9 - Time prior to 1st pass: 66.9 + + Time after variat. SCF: 68.4 + Time prior to 1st pass: 68.4 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134567 -1.89D+02 8.87D-07 7.32D-09 67.2 - d= 0,ls=0.0,diis 2 -152.8601134575 -8.18D-10 1.63D-07 2.88D-10 67.6 + d= 0,ls=0.0,diis 1 -152.8601134567 -1.89D+02 8.87D-07 7.32D-09 68.8 + d= 0,ls=0.0,diis 2 -152.8601134575 -8.71D-10 1.63D-07 2.88D-10 69.1 - Total DFT energy = -152.860113457508 - One electron energy = -282.558709482008 - Coulomb energy = 111.726609886087 - Exchange-Corr. energy = -18.599600394662 - Nuclear repulsion energy = 36.571586533075 + Total DFT energy = -152.860113457537 + One electron energy = -282.558709484731 + Coulomb energy = 111.726609887305 + Exchange-Corr. energy = -18.599600394639 + Nuclear repulsion energy = 36.571586534529 Numeric. integr. density = 19.999999999645 Total iterative time = 0.7s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -66547,26 +51042,26 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 283.742361659469 -0.379424328647 0.000000000000 - -0.379424328647 8.267120797315 0.000000000000 - 0.000000000000 0.000000000000 283.613334560848 + 283.742361619877 -0.379424332425 0.000000000000 + -0.379424332425 8.267120796938 0.000000000000 + 0.000000000000 0.000000000000 283.613334520455 Line search: - step= 1.00 grad=-5.8D-10 hess=-2.2D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-5.8D-10 hess=-2.1D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 19 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06587229 1.52482644 0.00000000 @@ -66575,62 +51070,44 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 8.0000 0.05905767 -1.39538143 0.00000000 5 H 1.0000 -0.41280802 -1.72816164 -0.76369271 6 H 1.0000 -0.41280802 -1.72816164 0.76369271 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5715865331 + + Effective nuclear repulsion energy (a.u.) 36.5715865345 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0132243762 0.0883086265 0.0000000000 - + -0.0132243767 0.0883086287 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -66650,12 +51127,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66667,11 +51138,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -66679,13 +51145,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -66735,14 +51194,8 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -66751,20 +51204,8 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66777,28 +51218,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66817,14 +51236,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66903,12 +51314,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66927,34 +51332,16 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" @@ -66969,15 +51356,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66996,18 +51374,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67026,18 +51392,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67061,15 +51415,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67083,12 +51428,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67113,18 +51452,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67143,24 +51470,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67197,15 +51512,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67217,9 +51523,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67236,7 +51539,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -67275,12 +51578,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67305,12 +51602,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67341,24 +51632,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67374,7 +51647,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -67410,7 +51683,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -67419,11 +51692,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67433,7 +51701,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -67462,14 +51729,14 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113457508 + Total DFT energy = -152.860113457537 **** WARNING Zero Coefficient **** on atom " O" @@ -67478,66 +51745,21 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -67559,22 +51781,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67602,8 +51808,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67629,12 +51833,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67664,10 +51862,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -67677,11 +51871,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67706,24 +51895,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67744,9 +51921,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67778,15 +51952,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67839,11 +52004,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -67858,12 +52018,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67875,15 +52029,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67897,12 +52042,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67921,12 +52060,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -67944,15 +52077,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -67981,18 +52105,11 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -68018,24 +52135,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -68051,13 +52156,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -68067,7 +52168,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -68075,8 +52176,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -68084,13 +52183,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -68115,23 +52207,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -68141,7 +52222,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -68162,17 +52243,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -68184,12 +52254,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -68204,22 +52273,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -68244,14 +52297,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -68295,11 +52340,9 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -68307,11 +52350,7 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -68330,14 +52369,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -68350,7 +52389,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -68365,7 +52404,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -68374,12 +52413,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -68397,19 +52436,19 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.111603 -2.636889 0.000000 0.000007 -0.000002 0.000000 5 H -0.780094 -3.265752 -1.443170 -0.000003 0.000001 0.000001 6 H -0.780094 -3.265752 1.443170 -0.000003 0.000001 -0.000001 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.66 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 19 -152.86011346 -8.0D-10 0.00000 0.00000 0.00003 0.00010 69.2 +@ 19 -152.86011346 -7.9D-10 0.00000 0.00000 0.00003 0.00010 70.8 ok ok ok @@ -68418,7 +52457,7 @@ m value: 0 standard basis set name: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95575 -0.00000 @@ -68434,15 +52473,15 @@ m value: 0 standard basis set name: "aug-pc-2" 11 Torsion 1 3 4 5 58.29249 -0.00000 12 Torsion 1 3 4 6 -58.29249 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -68450,48 +52489,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -68537,7 +52534,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -68552,24 +52549,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -68606,257 +52585,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -68933,67 +52661,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -69149,6 +52816,150 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -69297,12 +53108,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -69321,14 +53132,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -69341,7 +53152,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -69356,7 +53167,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -69372,60 +53183,60 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 70.0 - Time prior to 1st pass: 70.0 + + Time after variat. SCF: 71.0 + Time prior to 1st pass: 71.0 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134569 -1.89D+02 6.78D-07 1.16D-08 70.4 - d= 0,ls=0.0,diis 2 -152.8601134581 -1.20D-09 2.58D-07 6.04D-10 70.7 - d= 0,ls=0.0,diis 3 -152.8601134581 -7.47D-12 1.00D-07 6.59D-10 71.0 + d= 0,ls=0.0,diis 1 -152.8601134568 -1.89D+02 6.78D-07 1.16D-08 71.3 + d= 0,ls=0.0,diis 2 -152.8601134581 -1.24D-09 2.58D-07 6.04D-10 71.6 + d= 0,ls=0.0,diis 3 -152.8601134581 -7.11D-12 1.00D-07 6.59D-10 72.0 - Total DFT energy = -152.860113458075 - One electron energy = -282.558796352956 - Coulomb energy = 111.726715352383 - Exchange-Corr. energy = -18.599611702451 - Nuclear repulsion energy = 36.571579244948 + Total DFT energy = -152.860113458100 + One electron energy = -282.558796353693 + Coulomb energy = 111.726715352928 + Exchange-Corr. energy = -18.599611702474 + Nuclear repulsion energy = 36.571579245138 Numeric. integr. density = 19.999999999642 Total iterative time = 1.0s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -69433,26 +53244,26 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 283.742313978303 -0.382017955639 0.000000000000 - -0.382017955639 8.266931981807 0.000000000000 - 0.000000000000 0.000000000000 283.613050896518 + 283.742313973053 -0.382017965654 0.000000000000 + -0.382017965654 8.266931981238 0.000000000000 + 0.000000000000 0.000000000000 283.613050890285 Line search: - step= 1.00 grad=-5.1D-10 hess=-6.3D-11 energy= -152.860113 mode=accept + step= 1.00 grad=-5.1D-10 hess=-5.8D-11 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 20 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06586661 1.52484443 0.00000000 @@ -69461,39 +53272,39 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 8.0000 0.05903176 -1.39535793 0.00000000 5 H 1.0000 -0.41279579 -1.72818790 -0.76369486 6 H 1.0000 -0.41279579 -1.72818790 0.76369486 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5715792449 + + Effective nuclear repulsion energy (a.u.) 36.5715792451 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0134921613 0.0888574603 0.0000000000 - + -0.0134921621 0.0888574640 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -69501,6 +53312,18 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -69558,15 +53381,27 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -69575,11 +53410,21 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -69589,6 +53434,15 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -69603,6 +53457,10 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -69614,6 +53472,16 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -69629,6 +53497,14 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -69640,6 +53516,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -69659,6 +53541,16 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -69684,6 +53576,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -69719,6 +53617,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -69748,7 +53651,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -69756,10 +53659,18 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -69770,7 +53681,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -69794,7 +53705,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -69814,6 +53725,14 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -69838,6 +53757,10 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -69893,6 +53816,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -69911,6 +53840,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -69953,6 +53888,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -69982,6 +53923,14 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -70023,6 +53972,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70126,6 +54081,10 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -70184,14 +54143,16 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -70209,6 +54170,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70248,10 +54215,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70264,6 +54230,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70281,10 +54253,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -70301,6 +54274,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -70313,10 +54289,19 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70329,6 +54314,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70348,14 +54339,14 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113458075 + Total DFT energy = -152.860113458100 **** WARNING Zero Coefficient **** on atom " O" @@ -70376,561 +54367,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70943,24 +54379,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -70970,8 +54388,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -70991,12 +54407,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -71020,25 +54430,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -71066,12 +54457,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -71084,12 +54469,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -71168,36 +54547,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -71216,14 +54571,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -71236,7 +54591,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -71251,7 +54606,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -71260,12 +54615,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -71283,19 +54638,19 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.111554 -2.636844 0.000000 0.000006 -0.000002 0.000000 5 H -0.780071 -3.265802 -1.443174 -0.000003 0.000001 0.000000 6 H -0.780071 -3.265802 1.443174 -0.000003 0.000001 -0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 20 -152.86011346 -5.7D-10 0.00000 0.00000 0.00003 0.00005 72.6 +@ 20 -152.86011346 -5.6D-10 0.00000 0.00000 0.00003 0.00005 73.6 ok ok ok ok @@ -71304,7 +54659,7 @@ m value: 0 standard basis set name: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95576 0.00000 @@ -71319,8 +54674,8 @@ m value: 0 standard basis set name: "aug-pc-2" 10 Bend 5 4 6 105.81646 -0.00000 11 Torsion 1 3 4 5 58.29469 -0.00000 12 Torsion 1 3 4 6 -58.29469 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - + 13 Torsion 2 1 3 4 180.00000 -0.00000 + ---------------------- Optimization converged @@ -71329,7 +54684,7 @@ m value: 0 standard basis set name: "aug-pc-2" Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 20 -152.86011346 -5.7D-10 0.00000 0.00000 0.00003 0.00005 72.6 +@ 20 -152.86011346 -5.6D-10 0.00000 0.00000 0.00003 0.00005 73.6 ok ok ok ok @@ -71338,7 +54693,7 @@ m value: 0 standard basis set name: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95576 0.00000 @@ -71353,15 +54708,15 @@ m value: 0 standard basis set name: "aug-pc-2" 10 Bend 5 4 6 105.81646 -0.00000 11 Torsion 1 3 4 5 58.29469 -0.00000 12 Torsion 1 3 4 6 -58.29469 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - - + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06586661 1.52484443 0.00000000 @@ -71370,45 +54725,45 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 8.0000 0.05903176 -1.39535793 0.00000000 5 H 1.0000 -0.41279579 -1.72818790 -0.76369486 6 H 1.0000 -0.41279579 -1.72818790 0.76369486 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5715792449 + + Effective nuclear repulsion energy (a.u.) 36.5715792451 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0134921613 0.0888574603 0.0000000000 - + -0.0134921621 0.0888574640 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95576 0.00005 @@ -71424,7 +54779,7 @@ m value: 0 standard basis set name: "aug-pc-2" 11 Torsion 1 3 4 5 58.29469 0.16169 12 Torsion 1 3 4 6 -58.29469 -0.16169 13 Torsion 2 1 3 4 180.00000 0.00000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -71454,18 +54809,18 @@ m value: 0 standard basis set name: "aug-pc-2" - Task times cpu: 59.7s wall: 66.6s - - + Task times cpu: 62.7s wall: 67.5s + + NWChem Input Module ------------------- - - - - + + + + Input BSSE Module - Counter Poise Approach -------------------------------------------- - + supermolecule geometry name = w2 number of monomers = 2 @@ -71475,14 +54830,14 @@ m value: 0 standard basis set name: "aug-pc-2" atoms for each monomer monomer first : 1 2 3 - monomer second : 4 5 6 - - + monomer second : 4 5 6 + + NWChem Geometry Optimization ---------------------------- - - - no constraints, skipping 0.000000000000000E+000 + + + no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000015 rms gradient threshold (grms) = 0.000010 maximum cartesian step threshold (xmax) = 0.000060 @@ -71506,27 +54861,27 @@ m value: 0 standard basis set name: "aug-pc-2" Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 11 12 13 - + Variables with the same non-blank name are constrained to be equal - - + + Using old Hessian from previous optimization -------- Step 0 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06586661 1.52484443 0.00000000 @@ -71535,56 +54890,45 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 8.0000 0.05903176 -1.39535793 0.00000000 5 H 1.0000 -0.41279579 -1.72818790 -0.76369486 6 H 1.0000 -0.41279579 -1.72818790 0.76369486 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5715792449 + + Effective nuclear repulsion energy (a.u.) 36.5715792451 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0134921613 0.0888574603 0.0000000000 - + -0.0134921621 0.0888574640 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -71595,8 +54939,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -71616,17 +54958,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -71644,22 +54975,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -71674,15 +54989,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -71738,13 +55044,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -71781,35 +55080,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -71821,10 +55091,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -71880,16 +55146,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -71919,8 +55175,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -71933,22 +55187,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -71962,41 +55200,14 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -72019,18 +55230,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -72079,14 +55278,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -72105,12 +55296,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -72147,12 +55332,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -72255,19 +55434,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -72280,12 +55446,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -72297,10 +55457,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -72361,17 +55517,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -72386,18 +55531,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -72409,12 +55542,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -72428,12 +55555,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -72452,14 +55579,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -72472,7 +55599,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -72487,7 +55614,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -72503,59 +55630,59 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 72.8 - Time prior to 1st pass: 72.8 + + Time after variat. SCF: 73.8 + Time prior to 1st pass: 73.8 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601134581 -1.89D+02 2.83D-08 4.07D-12 73.2 - d= 0,ls=0.0,diis 2 -152.8601134581 -2.65D-11 8.37D-09 5.07D-12 73.5 + d= 0,ls=0.0,diis 1 -152.8601134581 -1.89D+02 2.84D-08 4.07D-12 74.2 + d= 0,ls=0.0,diis 2 -152.8601134582 -4.51D-11 8.38D-09 5.07D-12 74.6 - Total DFT energy = -152.860113458128 - One electron energy = -282.558730527055 - Coulomb energy = 111.726640384181 - Exchange-Corr. energy = -18.599602560203 - Nuclear repulsion energy = 36.571579244948 + Total DFT energy = -152.860113458154 + One electron energy = -282.558730527449 + Coulomb energy = 111.726640384340 + Exchange-Corr. energy = -18.599602560183 + Nuclear repulsion energy = 36.571579245138 Numeric. integr. density = 19.999999999642 Total iterative time = 0.7s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -72563,9 +55690,9 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 283.742313978303 -0.382017955639 0.000000000000 - -0.382017955639 8.266931981807 0.000000000000 - 0.000000000000 0.000000000000 283.613050896518 + 283.742313973053 -0.382017965654 0.000000000000 + -0.382017965654 8.266931981238 0.000000000000 + 0.000000000000 0.000000000000 283.613050890285 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -72589,7 +55716,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -72609,11 +55735,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -72681,12 +55802,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -72716,17 +55831,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -72807,22 +55911,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -72840,13 +55928,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -72859,23 +55940,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -72917,8 +55981,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -72950,16 +56012,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -72990,12 +56042,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -73007,9 +56053,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -73041,12 +56084,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -73059,8 +56096,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -73084,25 +56119,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -73116,12 +56132,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -73134,12 +56144,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -73158,39 +56162,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -73209,14 +56186,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -73235,10 +56204,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -73263,48 +56228,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -73341,12 +56264,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -73365,12 +56282,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -73393,20 +56304,8 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information ------------------- SCF calculation type: DFT @@ -73425,14 +56324,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -73445,7 +56344,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -73460,7 +56359,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -73469,12 +56368,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -73492,33 +56391,33 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.111554 -2.636844 0.000000 0.000006 -0.000002 0.000000 5 H -0.780071 -3.265802 -1.443174 -0.000003 0.000001 0.000000 6 H -0.780071 -3.265802 1.443174 -0.000003 0.000001 -0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.66 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06586661 1.52484443 0.00000000 2 H 1.0000 0.81373157 1.89870916 0.00000000 3 H 1.0000 0.05939915 0.56879601 0.00000000 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -73527,26 +56426,26 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.05903176 -1.39535793 0.00000000 2 H 1.0000 -0.41279579 -1.72818790 -0.76369486 3 H 1.0000 -0.41279579 -1.72818790 0.76369486 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -73555,12 +56454,12 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -73586,174 +56485,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -73874,11 +56605,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -73909,6 +56635,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -73926,19 +56658,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -73958,47 +56677,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -74060,6 +56743,30 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -74090,24 +56797,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -74159,13 +56848,13 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -74180,12 +56869,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -74198,12 +56881,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -74216,24 +56893,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -74266,6 +56925,14 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -74278,17 +56945,8 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -74304,7 +56962,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -74312,6 +56970,19 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -74414,7 +57085,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -74433,14 +57104,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -74453,7 +57124,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -74468,7 +57139,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -74479,12 +57150,12 @@ m value: 0 standard basis set name: "aug-pc-2" Forcing the number of linearly dependent vectors to be 0 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.78154103 - + Non-variational initial energy ------------------------------ @@ -74493,40 +57164,41 @@ m value: 0 standard basis set name: "aug-pc-2" 2-e energy = 36.590923 HOMO = -0.480727 LUMO = 0.008470 - - Time after variat. SCF: 75.1 - Time prior to 1st pass: 75.1 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./first.bsse.movecs + Time after variat. SCF: 76.3 + Time prior to 1st pass: 76.3 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545423 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3897822096 -8.56D+01 7.43D-03 3.89D-01 75.3 - d= 0,ls=0.0,diis 2 -76.3914519416 -1.67D-03 3.21D-03 4.20D-01 75.4 - d= 0,ls=0.0,diis 3 -76.4257419601 -3.43D-02 4.26D-04 8.84D-03 75.5 - d= 0,ls=0.0,diis 4 -76.4264637758 -7.22D-04 1.17D-04 1.40D-04 75.6 - d= 0,ls=0.0,diis 5 -76.4264753774 -1.16D-05 4.08D-05 9.25D-07 75.7 - d= 0,ls=0.0,diis 6 -76.4264755739 -1.96D-07 6.55D-06 2.88D-08 75.8 - d= 0,ls=0.0,diis 7 -76.4264755798 -5.92D-09 1.19D-06 5.15D-10 75.9 - d= 0,ls=0.0,diis 8 -76.4264755799 -1.39D-10 9.16D-08 1.24D-11 76.0 + d= 0,ls=0.0,diis 1 -76.3897822097 -8.56D+01 7.43D-03 3.89D-01 76.4 + d= 0,ls=0.0,diis 2 -76.3914519416 -1.67D-03 3.21D-03 4.20D-01 76.5 + d= 0,ls=0.0,diis 3 -76.4257419601 -3.43D-02 4.26D-04 8.84D-03 76.6 + d= 0,ls=0.0,diis 4 -76.4264637758 -7.22D-04 1.17D-04 1.40D-04 76.7 + d= 0,ls=0.0,diis 5 -76.4264753775 -1.16D-05 4.08D-05 9.25D-07 76.8 + d= 0,ls=0.0,diis 6 -76.4264755739 -1.96D-07 6.55D-06 2.88D-08 76.9 + d= 0,ls=0.0,diis 7 -76.4264755798 -5.92D-09 1.19D-06 5.15D-10 77.0 + d= 0,ls=0.0,diis 8 -76.4264755800 -1.38D-10 9.16D-08 1.24D-11 77.1 - Total DFT energy = -76.426475579939 - One electron energy = -123.034740999423 - Coulomb energy = 46.734792601029 - Exchange-Corr. energy = -9.292539251459 - Nuclear repulsion energy = 9.166012069915 + Total DFT energy = -76.426475579964 + One electron energy = -123.034740999520 + Coulomb energy = 46.734792601035 + Exchange-Corr. energy = -9.292539251456 + Nuclear repulsion energy = 9.166012069976 Numeric. integr. density = 10.000000013633 - Total iterative time = 0.9s + Total iterative time = 0.8s @@ -74536,17 +57208,9 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 3.724387675581 -0.870335765625 0.000000000000 - -0.870335765625 2.637645783500 0.000000000000 - 0.000000000000 0.000000000000 6.362033459080 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" + 3.724387674968 -0.870335766049 0.000000000000 + -0.870335766049 2.637645784030 0.000000000000 + 0.000000000000 0.000000000000 6.362033458998 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -74566,15 +57230,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -74611,12 +57266,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -74646,10 +57295,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -74710,9 +57355,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -74732,12 +57374,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -74786,12 +57422,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -74872,9 +57502,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -74899,15 +57526,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -74960,12 +57578,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -74978,12 +57590,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75002,12 +57608,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75032,12 +57632,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75062,18 +57656,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75092,12 +57674,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75152,18 +57728,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75176,27 +57740,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75209,23 +57752,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75268,12 +57794,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75285,15 +57805,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -75313,73 +57824,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -75398,14 +57842,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -75418,7 +57862,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -75433,7 +57877,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -75442,12 +57886,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -75461,31 +57905,19 @@ m value: 0 standard basis set name: "aug-pc-2" 1 O -0.124470 2.881538 0.000000 0.000390 0.007973 -0.000000 2 H 1.537730 3.588040 0.000000 -0.001016 0.000024 -0.000000 3 H 0.112248 1.074869 0.000000 0.000626 -0.007997 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.07 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.07 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -75505,18 +57937,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75529,19 +57949,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -75554,10 +57966,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -75565,18 +57973,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75601,18 +57997,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75625,30 +58009,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75667,22 +58027,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75694,9 +58038,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -75704,23 +58045,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75739,11 +58063,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75753,7 +58072,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -75761,7 +58080,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -75772,13 +58090,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -75832,7 +58144,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -75847,12 +58159,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75865,12 +58171,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75880,7 +58180,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -75895,10 +58195,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75914,7 +58210,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -75929,14 +58225,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75949,12 +58237,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75979,29 +58261,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -76026,12 +58291,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -76047,8 +58306,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -76081,18 +58339,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -76105,12 +58351,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -76141,23 +58381,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -76237,15 +58465,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -76275,9 +58494,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -76327,7 +58543,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -76346,14 +58562,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -76368,7 +58584,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -76383,7 +58599,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -76394,12 +58610,12 @@ m value: 0 standard basis set name: "aug-pc-2" Forcing the number of linearly dependent vectors to be 0 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.78154103 - + Non-variational initial energy ------------------------------ @@ -76408,42 +58624,43 @@ m value: 0 standard basis set name: "aug-pc-2" 2-e energy = 36.590923 HOMO = -0.480731 LUMO = 0.007081 - - Time after variat. SCF: 76.6 - Time prior to 1st pass: 76.6 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./firstg.bsse.movecs + Time after variat. SCF: 77.7 + Time prior to 1st pass: 77.7 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545423 + Max. records in memory = 8 Max. recs in file = 19867661 - Grid integrated density: 9.999999886973 + Grid integrated density: 9.999999886972 Requested integration accuracy: 0.10E-07 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3898642512 -8.56D+01 6.48D-03 3.92D-01 76.9 - d= 0,ls=0.0,diis 2 -76.3915080564 -1.64D-03 3.30D-03 4.21D-01 77.2 - d= 0,ls=0.0,diis 3 -76.4258334420 -3.43D-02 3.11D-04 9.16D-03 77.6 - d= 0,ls=0.0,diis 4 -76.4265791876 -7.46D-04 6.72D-05 1.40D-04 78.0 - d= 0,ls=0.0,diis 5 -76.4265908409 -1.17D-05 2.72D-05 9.21D-07 78.4 - d= 0,ls=0.0,diis 6 -76.4265910369 -1.96D-07 4.76D-06 3.10D-08 78.7 - d= 0,ls=0.0,diis 7 -76.4265910430 -6.20D-09 7.28D-07 5.83D-10 79.1 - d= 0,ls=0.0,diis 8 -76.4265910432 -1.46D-10 6.32D-08 1.33D-11 79.5 + d= 0,ls=0.0,diis 1 -76.3898642513 -8.56D+01 6.48D-03 3.92D-01 78.0 + d= 0,ls=0.0,diis 2 -76.3915080564 -1.64D-03 3.30D-03 4.21D-01 78.4 + d= 0,ls=0.0,diis 3 -76.4258334420 -3.43D-02 3.11D-04 9.16D-03 78.8 + d= 0,ls=0.0,diis 4 -76.4265791876 -7.46D-04 6.72D-05 1.40D-04 79.1 + d= 0,ls=0.0,diis 5 -76.4265908409 -1.17D-05 2.72D-05 9.21D-07 79.5 + d= 0,ls=0.0,diis 6 -76.4265910369 -1.96D-07 4.76D-06 3.10D-08 79.9 + d= 0,ls=0.0,diis 7 -76.4265910431 -6.20D-09 7.28D-07 5.83D-10 80.2 + d= 0,ls=0.0,diis 8 -76.4265910432 -1.47D-10 6.32D-08 1.33D-11 80.6 - Total DFT energy = -76.426591043194 - One electron energy = -123.036552357495 - Coulomb energy = 46.736848673454 - Exchange-Corr. energy = -9.292899429068 - Nuclear repulsion energy = 9.166012069915 + Total DFT energy = -76.426591043223 + One electron energy = -123.036552357590 + Coulomb energy = 46.736848673455 + Exchange-Corr. energy = -9.292899429064 + Nuclear repulsion energy = 9.166012069976 Numeric. integr. density = 10.000000014601 - Total iterative time = 3.0s + Total iterative time = 2.9s @@ -76453,9 +58670,9 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 3.724387675581 -0.870335765625 0.000000000000 - -0.870335765625 2.637645783500 0.000000000000 - 0.000000000000 0.000000000000 6.362033459080 + 3.724387674968 -0.870335766049 0.000000000000 + -0.870335766049 2.637645784030 0.000000000000 + 0.000000000000 0.000000000000 6.362033458998 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -76595,15 +58812,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -76645,9 +58853,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -76667,21 +58872,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -76718,26 +58908,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -76751,29 +58926,11 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -76803,43 +58960,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -76866,12 +58986,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -76883,23 +58997,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -76913,12 +59010,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -76931,12 +59022,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -76973,12 +59058,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -77051,36 +59130,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -77237,66 +59286,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -77315,14 +59304,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -77337,7 +59326,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -77352,7 +59341,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -77361,12 +59350,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -77383,31 +59372,19 @@ m value: 0 standard basis set name: "aug-pc-2" 4 bqO 0.111554 -2.636844 0.000000 -0.000004 -0.000053 0.000000 5 bqH -0.780071 -3.265802 -1.443174 0.000000 -0.000004 0.000001 6 bqH -0.780071 -3.265802 1.443174 0.000000 -0.000004 -0.000001 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.78 | + | CPU | 0.01 | 0.92 | ---------------------------------------- - | WALL | 0.01 | 0.78 | + | WALL | 0.01 | 0.92 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -77439,12 +59416,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -77667,12 +59638,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -77763,136 +59728,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -77917,20 +59752,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -77961,21 +59782,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -78054,12 +59860,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -78084,8 +59884,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -78098,12 +59896,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -78134,25 +59926,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -78182,8 +59961,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -78208,16 +59985,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -78229,12 +59996,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - @@ -78249,7 +60010,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -78268,14 +60029,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -78288,7 +60049,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -78303,7 +60064,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -78314,12 +60075,12 @@ m value: 0 standard basis set name: "aug-pc-2" Forcing the number of linearly dependent vectors to be 0 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.78154103 - + Non-variational initial energy ------------------------------ @@ -78328,40 +60089,41 @@ m value: 0 standard basis set name: "aug-pc-2" 2-e energy = 36.600435 HOMO = -0.481533 LUMO = 0.008646 - - Time after variat. SCF: 81.3 - Time prior to 1st pass: 81.3 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./second.bsse.movecs + Time after variat. SCF: 82.5 + Time prior to 1st pass: 82.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545423 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3899501470 -8.56D+01 7.42D-03 3.89D-01 81.4 - d= 0,ls=0.0,diis 2 -76.3917999980 -1.85D-03 3.20D-03 4.18D-01 81.6 - d= 0,ls=0.0,diis 3 -76.4258012018 -3.40D-02 4.27D-04 8.78D-03 81.7 - d= 0,ls=0.0,diis 4 -76.4265180332 -7.17D-04 1.19D-04 1.39D-04 81.8 - d= 0,ls=0.0,diis 5 -76.4265295854 -1.16D-05 4.13D-05 9.40D-07 81.9 - d= 0,ls=0.0,diis 6 -76.4265297840 -1.99D-07 6.56D-06 2.85D-08 82.0 - d= 0,ls=0.0,diis 7 -76.4265297899 -5.90D-09 1.19D-06 4.95D-10 82.1 - d= 0,ls=0.0,diis 8 -76.4265297900 -1.36D-10 9.64D-08 5.92D-12 82.2 + d= 0,ls=0.0,diis 1 -76.3899501470 -8.56D+01 7.42D-03 3.89D-01 82.7 + d= 0,ls=0.0,diis 2 -76.3917999980 -1.85D-03 3.20D-03 4.18D-01 82.8 + d= 0,ls=0.0,diis 3 -76.4258012018 -3.40D-02 4.27D-04 8.78D-03 82.9 + d= 0,ls=0.0,diis 4 -76.4265180332 -7.17D-04 1.19D-04 1.39D-04 83.0 + d= 0,ls=0.0,diis 5 -76.4265295854 -1.16D-05 4.13D-05 9.40D-07 83.1 + d= 0,ls=0.0,diis 6 -76.4265297840 -1.99D-07 6.56D-06 2.85D-08 83.2 + d= 0,ls=0.0,diis 7 -76.4265297899 -5.90D-09 1.19D-06 4.95D-10 83.3 + d= 0,ls=0.0,diis 8 -76.4265297900 -1.36D-10 9.64D-08 5.92D-12 83.4 - Total DFT energy = -76.426529789996 - One electron energy = -123.077624666054 - Coulomb energy = 46.756202722716 - Exchange-Corr. energy = -9.295080227620 - Nuclear repulsion energy = 9.189972380962 + Total DFT energy = -76.426529789992 + One electron energy = -123.077624665833 + Coulomb energy = 46.756202722542 + Exchange-Corr. energy = -9.295080227588 + Nuclear repulsion energy = 9.189972380887 - Numeric. integr. density = 10.000000014549 + Numeric. integr. density = 10.000000014548 - Total iterative time = 0.9s + Total iterative time = 0.8s @@ -78371,20 +60133,9 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 4.906226272990 -1.003859873822 0.000000000000 - -1.003859873822 5.621192779381 0.000000000000 - 0.000000000000 0.000000000000 2.131223988778 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 4.906226274308 -1.003859874184 0.000000000000 + -1.003859874184 5.621192778380 0.000000000000 + 0.000000000000 0.000000000000 2.131223988682 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -78421,17 +60172,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -78455,28 +60195,8 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -78512,8 +60232,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -78545,12 +60263,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -78569,16 +60281,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -78608,9 +60310,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -78659,7 +60358,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -78672,8 +60370,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -78693,12 +60389,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -78711,16 +60401,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -78775,12 +60455,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -78840,8 +60514,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -78885,24 +60557,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -78933,29 +60593,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -78974,24 +60611,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79004,24 +60623,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79033,11 +60640,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -79050,9 +60652,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -79065,7 +60664,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -79075,8 +60673,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -79104,50 +60700,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -79171,12 +60723,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -79203,18 +60749,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -79233,14 +60767,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -79253,7 +60787,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -79268,7 +60802,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -79277,12 +60811,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -79296,31 +60830,19 @@ m value: 0 standard basis set name: "aug-pc-2" 1 O 0.111554 -2.636844 0.000000 0.000186 0.000131 0.000000 2 H -0.780071 -3.265802 -1.443174 -0.000093 -0.000066 -0.001221 3 H -0.780071 -3.265802 1.443174 -0.000093 -0.000066 0.001221 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.07 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.07 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -79343,7 +60865,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -79412,14 +60934,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79444,12 +60958,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79486,21 +60994,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79518,20 +61011,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -79556,29 +61035,18 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -79602,6 +61070,7 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -79644,7 +61113,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -79664,12 +61132,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79688,34 +61150,22 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -79736,12 +61186,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79760,29 +61204,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79795,18 +61222,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79819,7 +61234,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79832,13 +61246,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -79851,17 +61263,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -79869,11 +61270,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79916,12 +61312,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79947,37 +61337,16 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -79987,11 +61356,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -80008,32 +61372,11 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -80047,18 +61390,8 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -80069,15 +61402,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80095,12 +61419,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -80111,18 +61429,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -80135,13 +61441,13 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -80162,7 +61468,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -80181,14 +61487,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -80203,7 +61509,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -80218,7 +61524,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -80229,12 +61535,12 @@ m value: 0 standard basis set name: "aug-pc-2" Forcing the number of linearly dependent vectors to be 0 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.78154103 - + Non-variational initial energy ------------------------------ @@ -80243,40 +61549,41 @@ m value: 0 standard basis set name: "aug-pc-2" 2-e energy = 36.600435 HOMO = -0.481539 LUMO = 0.007580 - - Time after variat. SCF: 82.8 - Time prior to 1st pass: 82.8 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./secondg.bsse.movecs + Time after variat. SCF: 84.0 + Time prior to 1st pass: 84.0 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545423 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3900117168 -8.56D+01 7.76D-03 3.92D-01 83.1 - d= 0,ls=0.0,diis 2 -76.3918274152 -1.82D-03 3.45D-03 4.18D-01 83.5 - d= 0,ls=0.0,diis 3 -76.4258867042 -3.41D-02 3.22D-04 9.13D-03 83.9 - d= 0,ls=0.0,diis 4 -76.4266291912 -7.42D-04 1.63D-04 1.39D-04 84.3 - d= 0,ls=0.0,diis 5 -76.4266407148 -1.15D-05 4.63D-05 9.53D-07 84.7 - d= 0,ls=0.0,diis 6 -76.4266409109 -1.96D-07 7.97D-06 3.51D-08 85.0 - d= 0,ls=0.0,diis 7 -76.4266409173 -6.41D-09 9.84D-07 5.81D-10 85.4 - d= 0,ls=0.0,diis 8 -76.4266409174 -1.35D-10 6.35D-08 6.38D-12 85.8 + d= 0,ls=0.0,diis 1 -76.3900117167 -8.56D+01 7.76D-03 3.92D-01 84.3 + d= 0,ls=0.0,diis 2 -76.3918274152 -1.82D-03 3.45D-03 4.18D-01 84.7 + d= 0,ls=0.0,diis 3 -76.4258867042 -3.41D-02 3.22D-04 9.13D-03 85.0 + d= 0,ls=0.0,diis 4 -76.4266291912 -7.42D-04 1.63D-04 1.39D-04 85.4 + d= 0,ls=0.0,diis 5 -76.4266407148 -1.15D-05 4.63D-05 9.53D-07 85.8 + d= 0,ls=0.0,diis 6 -76.4266409109 -1.96D-07 7.97D-06 3.51D-08 86.2 + d= 0,ls=0.0,diis 7 -76.4266409173 -6.41D-09 9.84D-07 5.81D-10 86.5 + d= 0,ls=0.0,diis 8 -76.4266409174 -1.34D-10 6.35D-08 6.38D-12 86.9 - Total DFT energy = -76.426640917404 - One electron energy = -123.079168361032 - Coulomb energy = 46.757964368814 - Exchange-Corr. energy = -9.295409306147 - Nuclear repulsion energy = 9.189972380962 + Total DFT energy = -76.426640917399 + One electron energy = -123.079168360825 + Coulomb energy = 46.757964368659 + Exchange-Corr. energy = -9.295409306120 + Nuclear repulsion energy = 9.189972380887 Numeric. integr. density = 10.000000015086 - Total iterative time = 3.1s + Total iterative time = 2.9s @@ -80286,9 +61593,9 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 4.906226272990 -1.003859873822 0.000000000000 - -1.003859873822 5.621192779381 0.000000000000 - 0.000000000000 0.000000000000 2.131223988778 + 4.906226274308 -1.003859874184 0.000000000000 + -1.003859874184 5.621192778380 0.000000000000 + 0.000000000000 0.000000000000 2.131223988682 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -80386,12 +61693,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80404,12 +61705,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80428,12 +61723,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80446,15 +61735,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80479,24 +61759,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80521,12 +61783,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80551,12 +61807,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80581,12 +61831,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80599,12 +61843,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80617,12 +61855,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80635,12 +61867,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80665,39 +61891,18 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80710,36 +61915,18 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80836,12 +62023,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80854,12 +62035,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80872,12 +62047,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80914,12 +62083,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80944,12 +62107,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80968,12 +62125,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80986,12 +62137,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81006,15 +62151,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -81028,54 +62164,21 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81104,32 +62207,8 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information ------------------- SCF calculation type: DFT @@ -81148,14 +62227,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -81170,7 +62249,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -81185,7 +62264,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -81194,12 +62273,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -81216,13 +62295,13 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.111554 -2.636844 0.000000 0.000176 0.000130 0.000000 5 H -0.780071 -3.265802 -1.443174 -0.000091 -0.000085 -0.001213 6 H -0.780071 -3.265802 1.443174 -0.000091 -0.000085 0.001213 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.79 | + | CPU | 0.01 | 0.93 | ---------------------------------------- - | WALL | 0.01 | 0.79 | + | WALL | 0.01 | 0.93 | ---------------------------------------- @@ -81236,18 +62315,18 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.111554 -2.636844 0.000000 0.000021 0.000052 0.000000 5 H -0.780071 -3.265802 -1.443174 -0.000005 0.000025 -0.000008 6 H -0.780071 -3.265802 1.443174 -0.000005 0.000025 0.000008 - - - BSSE error = 0.000226590662 - Supermolecular energy = -152.860113458128 - Corrected energy = -152.859886867466 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115463259 + Supermolecular energy = -152.860113458154 + Corrected energy = -152.859997994895 + + no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -152.85988687 0.0D+00 0.00010 0.00003 0.00000 0.00000 87.6 +@ 0 -152.85999799 0.0D+00 0.00010 0.00003 0.00000 0.00000 88.8 @@ -81256,7 +62335,7 @@ m value: 0 standard basis set name: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95576 -0.00000 @@ -81272,38 +62351,26 @@ m value: 0 standard basis set name: "aug-pc-2" 11 Torsion 1 3 4 5 58.29469 -0.00001 12 Torsion 1 3 4 6 -58.29469 0.00001 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -81314,14 +62381,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -81341,12 +62401,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81364,11 +62418,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -81404,24 +62453,12 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -81431,12 +62468,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81455,18 +62486,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81491,29 +62510,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81531,7 +62527,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -81563,30 +62558,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81713,13 +62684,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81750,18 +62714,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81771,7 +62723,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -81791,17 +62743,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -81812,13 +62753,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81861,12 +62798,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81884,8 +62815,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -81893,34 +62822,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81969,12 +62870,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -81997,21 +62892,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -82043,26 +62923,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -82074,8 +62939,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -82091,21 +62954,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -82124,8 +62977,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -82146,12 +62997,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -82170,14 +63021,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -82190,7 +63041,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -82205,7 +63056,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -82221,63 +63072,63 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 87.8 - Time prior to 1st pass: 87.8 + + Time after variat. SCF: 89.0 + Time prior to 1st pass: 89.0 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545423 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601090999 -1.89D+02 5.65D-05 3.28D-05 88.1 - d= 0,ls=0.0,diis 2 -152.8601126538 -3.55D-06 1.80D-05 3.06D-06 88.4 - d= 0,ls=0.0,diis 3 -152.8601126526 1.15D-09 5.39D-06 3.51D-06 88.8 - d= 0,ls=0.0,diis 4 -152.8601129411 -2.88D-07 1.56D-06 5.49D-09 89.1 - d= 0,ls=0.0,diis 5 -152.8601129422 -1.12D-09 4.23D-07 4.55D-10 89.4 - d= 0,ls=0.0,diis 6 -152.8601129423 -6.42D-11 1.14D-07 8.27D-12 89.7 + d= 0,ls=0.0,diis 1 -152.8601090999 -1.89D+02 5.65D-05 3.28D-05 89.3 + d= 0,ls=0.0,diis 2 -152.8601126538 -3.55D-06 1.80D-05 3.06D-06 89.7 + d= 0,ls=0.0,diis 3 -152.8601126527 1.15D-09 5.39D-06 3.51D-06 90.0 + d= 0,ls=0.0,diis 4 -152.8601129412 -2.88D-07 1.56D-06 5.49D-09 90.3 + d= 0,ls=0.0,diis 5 -152.8601129423 -1.12D-09 4.23D-07 4.55D-10 90.7 + d= 0,ls=0.0,diis 6 -152.8601129423 -6.36D-11 1.14D-07 8.27D-12 91.0 - Total DFT energy = -152.860112942290 - One electron energy = -282.495836994441 - Coulomb energy = 111.695083840231 - Exchange-Corr. energy = -18.599458940990 - Nuclear repulsion energy = 36.540099152911 + Total DFT energy = -152.860112942345 + One electron energy = -282.495836988580 + Coulomb energy = 111.695083837163 + Exchange-Corr. energy = -18.599458941066 + Nuclear repulsion energy = 36.540099150138 Numeric. integr. density = 19.999999999499 Total iterative time = 2.0s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -82285,28 +63136,28 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 284.688205413621 -0.522234229063 0.000000000000 - -0.522234229063 8.261863310963 0.000000000000 - 0.000000000000 0.000000000000 284.554927290459 - - + 284.688205535065 -0.522234278068 0.000000000000 + -0.522234278068 8.261863306932 0.000000000000 + 0.000000000000 0.000000000000 284.554927411167 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06521007 1.52835560 0.00000000 2 H 1.0000 0.81534088 1.89997909 0.00000000 - 3 H 1.0000 0.05766843 0.57208693 0.00000000 - + 3 H 1.0000 0.05766843 0.57208694 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -82315,26 +63166,26 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.05801134 -1.39678253 0.00000000 2 H 1.0000 -0.41255316 -1.73151161 -0.76364694 3 H 1.0000 -0.41255316 -1.73151161 0.76364694 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -82343,24 +63194,12 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -82380,12 +63219,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -82428,14 +63261,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -82484,33 +63309,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -82546,12 +63350,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -82576,37 +63374,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -82638,12 +63405,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -82662,12 +63423,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -82698,14 +63453,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -82760,12 +63507,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -82796,29 +63537,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -82848,11 +63572,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -82872,12 +63591,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -82950,12 +63663,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -82995,30 +63702,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -83040,12 +63723,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83055,14 +63732,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -83080,17 +63749,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -83098,10 +63756,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -83110,18 +63764,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -83129,13 +63771,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83148,12 +63783,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83166,12 +63795,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83202,7 +63825,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -83221,14 +63844,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -83241,7 +63864,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -83256,7 +63879,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -83272,31 +63895,31 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 89.9 - Time prior to 1st pass: 89.9 + Time after variat. SCF: 91.2 + Time prior to 1st pass: 91.2 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545413 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264755866 -8.56D+01 2.41D-05 1.24D-05 90.1 - d= 0,ls=0.0,diis 2 -76.4264769414 -1.35D-06 4.03D-06 1.69D-07 90.2 - d= 0,ls=0.0,diis 3 -76.4264769685 -2.71D-08 1.16D-06 1.19D-08 90.3 - d= 0,ls=0.0,diis 4 -76.4264769693 -8.15D-10 4.23D-07 6.37D-09 90.4 + d= 0,ls=0.0,diis 1 -76.4264755866 -8.56D+01 2.41D-05 1.24D-05 91.3 + d= 0,ls=0.0,diis 2 -76.4264769414 -1.35D-06 4.03D-06 1.69D-07 91.5 + d= 0,ls=0.0,diis 3 -76.4264769685 -2.71D-08 1.16D-06 1.19D-08 91.6 + d= 0,ls=0.0,diis 4 -76.4264769694 -8.15D-10 4.23D-07 6.37D-09 91.7 - Total DFT energy = -76.426476969311 - One electron energy = -123.035620957891 - Coulomb energy = 46.735322821193 - Exchange-Corr. energy = -9.292603945567 - Nuclear repulsion energy = 9.166425112953 + Total DFT energy = -76.426476969353 + One electron energy = -123.035620957960 + Coulomb energy = 46.735322821247 + Exchange-Corr. energy = -9.292603945572 + Nuclear repulsion energy = 9.166425112932 Numeric. integr. density = 10.000000013629 @@ -83310,38 +63933,14 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 3.719311802177 -0.872960976613 0.000000000000 - -0.872960976613 2.642129583382 0.000000000000 - 0.000000000000 0.000000000000 6.361441385559 - + 3.719311798678 -0.872960978872 0.000000000000 + -0.872960978872 2.642129586910 0.000000000000 + 0.000000000000 0.000000000000 6.361441385589 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -83373,18 +63972,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83409,42 +63996,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83469,30 +64020,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83541,37 +64068,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83581,7 +64083,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -83596,12 +64098,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83614,17 +64110,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83637,12 +64122,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83697,18 +64176,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83718,11 +64185,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -83734,8 +64196,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -83748,12 +64208,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -83768,20 +64227,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -83789,20 +64239,8 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -83813,12 +64251,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83849,12 +64281,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83878,10 +64304,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -83916,13 +64338,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83947,12 +64365,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83977,26 +64389,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -84098,11 +64496,8 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -84120,13 +64515,13 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -84171,7 +64566,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -84190,14 +64585,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -84212,7 +64607,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -84227,7 +64622,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -84243,32 +64638,32 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 90.5 - Time prior to 1st pass: 90.5 + Time after variat. SCF: 91.8 + Time prior to 1st pass: 91.8 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545413 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265901856 -8.56D+01 4.92D-05 1.69D-05 90.9 - d= 0,ls=0.0,diis 2 -76.4265917438 -1.56D-06 9.66D-06 1.46D-06 91.3 - d= 0,ls=0.0,diis 3 -76.4265917460 -2.23D-09 4.76D-06 1.63D-06 91.7 - d= 0,ls=0.0,diis 4 -76.4265918782 -1.32D-07 8.18D-07 2.12D-09 92.0 - d= 0,ls=0.0,diis 5 -76.4265918786 -3.56D-10 1.55D-07 1.87D-10 92.4 + d= 0,ls=0.0,diis 1 -76.4265901857 -8.56D+01 4.92D-05 1.69D-05 92.2 + d= 0,ls=0.0,diis 2 -76.4265917438 -1.56D-06 9.66D-06 1.46D-06 92.6 + d= 0,ls=0.0,diis 3 -76.4265917460 -2.23D-09 4.76D-06 1.63D-06 92.9 + d= 0,ls=0.0,diis 4 -76.4265918782 -1.32D-07 8.18D-07 2.12D-09 93.3 + d= 0,ls=0.0,diis 5 -76.4265918786 -3.56D-10 1.55D-07 1.87D-10 93.7 - Total DFT energy = -76.426591878558 - One electron energy = -123.037260773797 - Coulomb energy = 46.737183863309 - Exchange-Corr. energy = -9.292940081023 - Nuclear repulsion energy = 9.166425112953 + Total DFT energy = -76.426591878601 + One electron energy = -123.037260773771 + Coulomb energy = 46.737183863254 + Exchange-Corr. energy = -9.292940081015 + Nuclear repulsion energy = 9.166425112932 Numeric. integr. density = 10.000000014628 @@ -84282,26 +64677,14 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 3.719311802177 -0.872960976613 0.000000000000 - -0.872960976613 2.642129583382 0.000000000000 - 0.000000000000 0.000000000000 6.361441385559 - + 3.719311798678 -0.872960978872 0.000000000000 + -0.872960978872 2.642129586910 0.000000000000 + 0.000000000000 0.000000000000 6.361441385589 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -84345,119 +64728,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -84477,18 +64752,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -84502,12 +64765,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -84525,12 +64782,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -84561,24 +64812,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -84609,12 +64842,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -84648,18 +64875,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -84717,26 +64932,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -84776,8 +64971,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -84799,20 +64992,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -85101,12 +65280,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -85125,12 +65298,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -85143,7 +65310,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -85162,14 +65329,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -85182,7 +65349,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -85197,7 +65364,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -85213,65 +65380,53 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 92.5 - Time prior to 1st pass: 92.5 + Time after variat. SCF: 93.8 + Time prior to 1st pass: 93.8 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545413 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265285992 -8.56D+01 3.40D-05 1.31D-05 92.7 - d= 0,ls=0.0,diis 2 -76.4265299480 -1.35D-06 4.14D-06 2.19D-07 92.8 - d= 0,ls=0.0,diis 3 -76.4265299783 -3.03D-08 1.98D-06 7.10D-09 92.9 - d= 0,ls=0.0,diis 4 -76.4265299797 -1.39D-09 7.75D-07 7.44D-10 93.0 - d= 0,ls=0.0,diis 5 -76.4265299798 -1.20D-10 2.01D-07 1.80D-11 93.1 + d= 0,ls=0.0,diis 1 -76.4265285992 -8.56D+01 3.40D-05 1.31D-05 93.9 + d= 0,ls=0.0,diis 2 -76.4265299480 -1.35D-06 4.14D-06 2.19D-07 94.0 + d= 0,ls=0.0,diis 3 -76.4265299783 -3.03D-08 1.98D-06 7.10D-09 94.1 + d= 0,ls=0.0,diis 4 -76.4265299797 -1.39D-09 7.75D-07 7.44D-10 94.2 + d= 0,ls=0.0,diis 5 -76.4265299798 -1.21D-10 2.01D-07 1.80D-11 94.3 - Total DFT energy = -76.426529979813 - One electron energy = -123.077595691397 - Coulomb energy = 46.756170204983 - Exchange-Corr. energy = -9.295077897490 - Nuclear repulsion energy = 9.189973404091 + Total DFT energy = -76.426529979827 + One electron energy = -123.077595692868 + Coulomb energy = 46.756170205256 + Exchange-Corr. energy = -9.295077897514 + Nuclear repulsion energy = 9.189973405299 Numeric. integr. density = 10.000000014522 - Total iterative time = 0.6s + Total iterative time = 0.5s center of mass -------------- - x = 0.01010657 y = -2.71032760 z = 0.00000000 + x = 0.01010656 y = -2.71032760 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.913803608648 -1.006885257792 0.000000000000 - -1.006885257792 5.613057124165 0.000000000000 - 0.000000000000 0.000000000000 2.131719298688 - + 4.913803612422 -1.006885259658 0.000000000000 + -1.006885259658 5.613057117049 0.000000000000 + 0.000000000000 0.000000000000 2.131719298641 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -85279,10 +65434,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -85291,43 +65442,15 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -85352,10 +65475,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -85387,12 +65506,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -85401,9 +65514,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -85453,36 +65563,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -85500,39 +65580,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -85639,12 +65686,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -85663,10 +65704,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -85678,8 +65715,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -85711,12 +65746,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -85741,12 +65770,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -85783,12 +65806,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -85849,12 +65866,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -85915,12 +65926,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -85951,18 +65956,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -85981,18 +65974,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -86005,12 +65986,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -86023,23 +65998,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -86076,25 +66034,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -86113,7 +66052,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -86132,14 +66071,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -86154,7 +66093,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -86169,7 +66108,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -86185,135 +66124,123 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 93.2 - Time prior to 1st pass: 93.2 + Time after variat. SCF: 94.5 + Time prior to 1st pass: 94.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545413 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266385357 -8.56D+01 3.61D-05 1.47D-05 93.7 - d= 0,ls=0.0,diis 2 -76.4266404305 -1.89D-06 1.53D-05 1.56D-06 94.0 - d= 0,ls=0.0,diis 3 -76.4266404548 -2.42D-08 4.32D-06 1.50D-06 94.4 - d= 0,ls=0.0,diis 4 -76.4266405789 -1.24D-07 1.11D-06 6.67D-09 94.8 - d= 0,ls=0.0,diis 5 -76.4266405801 -1.18D-09 4.37D-07 4.69D-10 95.2 - d= 0,ls=0.0,diis 6 -76.4266405802 -8.64D-11 1.09D-07 5.61D-12 95.6 + d= 0,ls=0.0,diis 1 -76.4266385357 -8.56D+01 3.61D-05 1.47D-05 94.9 + d= 0,ls=0.0,diis 2 -76.4266404306 -1.89D-06 1.53D-05 1.56D-06 95.3 + d= 0,ls=0.0,diis 3 -76.4266404548 -2.42D-08 4.32D-06 1.50D-06 95.7 + d= 0,ls=0.0,diis 4 -76.4266405789 -1.24D-07 1.11D-06 6.67D-09 96.1 + d= 0,ls=0.0,diis 5 -76.4266405801 -1.18D-09 4.37D-07 4.69D-10 96.5 + d= 0,ls=0.0,diis 6 -76.4266405802 -8.64D-11 1.09D-07 5.61D-12 96.8 - Total DFT energy = -76.426640580186 - One electron energy = -123.079127880355 - Coulomb energy = 46.757918571607 - Exchange-Corr. energy = -9.295404675529 - Nuclear repulsion energy = 9.189973404091 + Total DFT energy = -76.426640580199 + One electron energy = -123.079127882397 + Coulomb energy = 46.757918572533 + Exchange-Corr. energy = -9.295404675633 + Nuclear repulsion energy = 9.189973405299 Numeric. integr. density = 10.000000015039 - Total iterative time = 2.3s + Total iterative time = 2.4s center of mass -------------- - x = 0.01010657 y = -2.71032760 z = 0.00000000 + x = 0.01010656 y = -2.71032760 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.913803608648 -1.006885257792 0.000000000000 - -1.006885257792 5.613057124165 0.000000000000 - 0.000000000000 0.000000000000 2.131719298688 + 4.913803612422 -1.006885259658 0.000000000000 + -1.006885259658 5.613057117049 0.000000000000 + 0.000000000000 0.000000000000 2.131719298641 - BSSE error = 0.000225509619 - Supermolecular energy = -152.860112942290 - Corrected energy = -152.859887432671 + BSSE error = 0.000114909248 + Supermolecular energy = -152.860112942345 + Corrected energy = -152.859998033097 Line search: - step= 1.00 grad=-1.1D-06 hess= 5.2D-07 energy= -152.859887 mode=accept - new step= 1.00 predicted energy= -152.859887 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + step= 1.00 grad=-1.1D-06 hess= 1.0D-06 energy= -152.859998 mode=accept + new step= 1.00 predicted energy= -152.859998 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 1 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06521007 1.52835560 0.00000000 2 H 1.0000 0.81534088 1.89997909 0.00000000 - 3 H 1.0000 0.05766843 0.57208693 0.00000000 + 3 H 1.0000 0.05766843 0.57208694 0.00000000 4 O 8.0000 0.05801134 -1.39678253 0.00000000 5 H 1.0000 -0.41255316 -1.73151161 -0.76364694 6 H 1.0000 -0.41255316 -1.73151161 0.76364694 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5400991529 + + Effective nuclear repulsion energy (a.u.) 36.5400991501 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0183054660 0.1164587991 0.0000000000 - + -0.0183054690 0.1164588188 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86323,9 +66250,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86338,15 +66262,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -86393,28 +66308,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -86444,8 +66337,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86468,23 +66359,15 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -86508,10 +66391,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86531,21 +66410,10 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -86572,23 +66440,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -86613,12 +66464,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -86664,14 +66509,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86701,7 +66539,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -86734,12 +66572,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -86763,13 +66595,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86781,11 +66606,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -86800,12 +66620,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -86816,7 +66630,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86829,11 +66642,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -86847,7 +66655,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86873,12 +66680,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -86891,24 +66692,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86945,30 +66728,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -86987,12 +66752,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -87017,18 +66776,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -87041,41 +66788,17 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -87083,12 +66806,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -87098,7 +66815,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -87113,12 +66830,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -87156,12 +66867,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -87180,14 +66891,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -87200,7 +66911,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -87215,7 +66926,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -87231,59 +66942,59 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 95.8 - Time prior to 1st pass: 95.8 + + Time after variat. SCF: 97.1 + Time prior to 1st pass: 97.1 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545413 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601129423 -1.89D+02 1.71D-08 7.73D-13 96.2 - d= 0,ls=0.0,diis 2 -152.8601129423 1.06D-11 4.64D-09 8.92D-13 96.5 + d= 0,ls=0.0,diis 1 -152.8601129424 -1.89D+02 1.71D-08 7.73D-13 97.5 + d= 0,ls=0.0,diis 2 -152.8601129423 7.39D-12 4.63D-09 8.92D-13 97.8 - Total DFT energy = -152.860112942293 - One electron energy = -282.495835040318 - Coulomb energy = 111.695081680853 - Exchange-Corr. energy = -18.599458735738 - Nuclear repulsion energy = 36.540099152911 + Total DFT energy = -152.860112942348 + One electron energy = -282.495835034437 + Coulomb energy = 111.695081677762 + Exchange-Corr. energy = -18.599458735811 + Nuclear repulsion energy = 36.540099150138 Numeric. integr. density = 19.999999999499 Total iterative time = 0.7s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -87291,9 +67002,9 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 284.688205413621 -0.522234229063 0.000000000000 - -0.522234229063 8.261863310963 0.000000000000 - 0.000000000000 0.000000000000 284.554927290459 + 284.688205535065 -0.522234278068 0.000000000000 + -0.522234278068 8.261863306932 0.000000000000 + 0.000000000000 0.000000000000 284.554927411167 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -87313,30 +67024,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -87353,21 +67040,8 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -87379,26 +67053,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -87411,21 +67065,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -87437,11 +67076,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -87468,12 +67102,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -87504,26 +67132,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -87542,26 +67150,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -87573,15 +67161,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -87595,12 +67174,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -87612,10 +67185,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -87626,8 +67195,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -87649,12 +67216,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -87664,7 +67225,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -87676,18 +67237,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -87697,18 +67246,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -87721,18 +67258,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -87757,12 +67282,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -87817,17 +67336,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -87839,7 +67347,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -87850,7 +67357,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -87889,30 +67396,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -87920,10 +67408,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -87989,7 +67473,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -88134,7 +67617,7 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + General Information ------------------- SCF calculation type: DFT @@ -88153,14 +67636,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -88173,7 +67656,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -88188,7 +67671,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -88197,12 +67680,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -88220,7 +67703,7 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.109626 -2.639536 0.000000 0.000028 -0.000081 0.000000 5 H -0.779612 -3.272082 -1.443083 -0.000014 -0.000014 0.000004 6 H -0.779612 -3.272082 1.443083 -0.000014 -0.000014 -0.000004 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -88228,25 +67711,25 @@ m value: 0 standard basis set name: "aug-pc-2" ---------------------------------------- | WALL | 0.01 | 0.66 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06521007 1.52835560 0.00000000 2 H 1.0000 0.81534088 1.89997909 0.00000000 - 3 H 1.0000 0.05766843 0.57208693 0.00000000 - + 3 H 1.0000 0.05766843 0.57208694 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -88255,26 +67738,26 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.05801134 -1.39678253 0.00000000 2 H 1.0000 -0.41255316 -1.73151161 -0.76364694 3 H 1.0000 -0.41255316 -1.73151161 0.76364694 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -88283,34 +67766,12 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -88330,19 +67791,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -88351,16 +67804,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -88374,22 +67817,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -88401,12 +67834,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -88415,11 +67847,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -88438,13 +67865,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -88456,19 +67876,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -88476,27 +67883,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -88506,7 +67898,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -88520,19 +67912,10 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -88546,17 +67929,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -88572,8 +67944,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -88589,19 +67959,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -88614,8 +67971,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -88676,12 +68031,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -88711,10 +68060,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -88752,12 +68097,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -88767,13 +68106,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -88805,6 +68140,8 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -88826,12 +68163,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -88856,8 +68187,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -88900,20 +68229,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -88924,16 +68239,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -88954,13 +68259,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -88973,28 +68271,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -89006,12 +68288,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -89024,8 +68300,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -89050,17 +68324,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -89068,19 +68331,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -89091,13 +68346,13 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -89142,7 +68397,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -89161,14 +68416,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -89181,7 +68436,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -89196,7 +68451,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -89212,29 +68467,29 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 98.2 - Time prior to 1st pass: 98.2 + Time after variat. SCF: 99.5 + Time prior to 1st pass: 99.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545413 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264769698 -8.56D+01 1.21D-07 2.15D-10 98.3 - d= 0,ls=0.0,diis 2 -76.4264769698 -3.87D-12 6.62D-08 1.90D-10 98.4 + d= 0,ls=0.0,diis 1 -76.4264769699 -8.56D+01 1.21D-07 2.15D-10 99.6 + d= 0,ls=0.0,diis 2 -76.4264769699 -4.21D-12 6.62D-08 1.90D-10 99.7 - Total DFT energy = -76.426476969834 - One electron energy = -123.035486914487 - Coulomb energy = 46.735170205167 - Exchange-Corr. energy = -9.292585373468 - Nuclear repulsion energy = 9.166425112953 + Total DFT energy = -76.426476969876 + One electron energy = -123.035486914485 + Coulomb energy = 46.735170205139 + Exchange-Corr. energy = -9.292585373463 + Nuclear repulsion energy = 9.166425112932 Numeric. integr. density = 10.000000013629 @@ -89248,9 +68503,9 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 3.719311802177 -0.872960976613 0.000000000000 - -0.872960976613 2.642129583382 0.000000000000 - 0.000000000000 0.000000000000 6.361441385559 + 3.719311798678 -0.872960978872 0.000000000000 + -0.872960978872 2.642129586910 0.000000000000 + 0.000000000000 0.000000000000 6.361441385589 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -89261,8 +68516,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -89282,23 +68535,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -89330,24 +68571,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -89360,47 +68583,22 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -89408,17 +68606,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -89438,24 +68625,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -89468,24 +68637,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -89509,10 +68660,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -89576,18 +68723,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -89624,18 +68759,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -89678,18 +68801,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -89714,12 +68825,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -89740,13 +68845,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -89832,14 +68930,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -89858,21 +68948,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -89891,15 +68966,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -89911,15 +68977,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -89948,12 +69005,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -90002,12 +69053,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -90038,11 +69083,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -90054,19 +69094,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -90091,7 +69118,7 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + General Information ------------------- SCF calculation type: DFT @@ -90110,14 +69137,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -90130,7 +69157,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -90145,7 +69172,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -90154,12 +69181,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -90173,31 +69200,19 @@ m value: 0 standard basis set name: "aug-pc-2" 1 O -0.123229 2.888173 0.000000 0.000408 0.007886 -0.000000 2 H 1.540771 3.590440 0.000000 -0.001011 0.000020 -0.000000 3 H 0.108978 1.081088 0.000000 0.000602 -0.007906 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.07 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.07 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -90230,16 +69245,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -90259,12 +69264,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -90277,12 +69276,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -90324,14 +69317,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -90361,17 +69346,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -90438,12 +69412,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -90468,71 +69436,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -90569,12 +69472,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -90587,14 +69484,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -90607,12 +69496,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -90661,12 +69544,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -90679,12 +69556,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -90709,16 +69580,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -90790,14 +69651,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -90812,10 +69665,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -90828,14 +69677,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -90847,8 +69688,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -90873,12 +69712,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -90897,17 +69730,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -90925,16 +69747,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -90989,7 +69801,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -90997,12 +69808,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -91015,12 +69820,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -91039,7 +69838,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -91058,14 +69857,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -91080,7 +69879,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -91095,7 +69894,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -91111,29 +69910,29 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 98.9 - Time prior to 1st pass: 98.9 + Time after variat. SCF: 100.2 + Time prior to 1st pass: 100.2 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545413 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265918786 -8.56D+01 4.22D-08 1.81D-12 99.3 - d= 0,ls=0.0,diis 2 -76.4265918786 -5.68D-13 8.90D-09 4.77D-13 99.7 + d= 0,ls=0.0,diis 1 -76.4265918786 -8.56D+01 4.22D-08 1.81D-12 100.5 + d= 0,ls=0.0,diis 2 -76.4265918786 -1.99D-13 8.90D-09 4.77D-13 100.9 - Total DFT energy = -76.426591878577 - One electron energy = -123.037259779148 - Coulomb energy = 46.737182853996 - Exchange-Corr. energy = -9.292940066379 - Nuclear repulsion energy = 9.166425112953 + Total DFT energy = -76.426591878620 + One electron energy = -123.037259779125 + Coulomb energy = 46.737182853944 + Exchange-Corr. energy = -9.292940066371 + Nuclear repulsion energy = 9.166425112932 Numeric. integr. density = 10.000000014628 @@ -91147,9 +69946,9 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 3.719311802177 -0.872960976613 0.000000000000 - -0.872960976613 2.642129583382 0.000000000000 - 0.000000000000 0.000000000000 6.361441385559 + 3.719311798678 -0.872960978872 0.000000000000 + -0.872960978872 2.642129586910 0.000000000000 + 0.000000000000 0.000000000000 6.361441385589 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -91229,18 +70028,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -91361,51 +70148,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -91507,9 +70249,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -91589,12 +70328,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -91788,10 +70521,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -91805,20 +70534,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -91830,24 +70545,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -91864,133 +70561,7 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -92009,14 +70580,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -92031,7 +70602,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -92046,7 +70617,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -92055,12 +70626,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -92077,31 +70648,19 @@ m value: 0 standard basis set name: "aug-pc-2" 4 bqO 0.109626 -2.639536 0.000000 -0.000004 -0.000053 0.000000 5 bqH -0.779612 -3.272082 -1.443083 0.000000 -0.000004 0.000001 6 bqH -0.779612 -3.272082 1.443083 0.000000 -0.000004 -0.000001 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.77 | + | CPU | 0.01 | 0.91 | ---------------------------------------- - | WALL | 0.01 | 0.77 | + | WALL | 0.01 | 0.91 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -92121,12 +70680,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -92143,13 +70696,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -92187,24 +70733,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -92217,20 +70751,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -92252,23 +70772,14 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -92277,23 +70788,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -92309,15 +70809,12 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - - **** WARNING Zero Coefficient **** on atom " O" 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -92326,10 +70823,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -92385,12 +70878,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -92403,23 +70890,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -92433,35 +70908,17 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -92478,7 +70935,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -92493,12 +70950,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -92511,15 +70962,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -92532,10 +70974,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -92553,9 +70991,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -92575,12 +71010,10 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -92594,24 +71027,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -92631,18 +71046,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -92655,12 +71058,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -92670,7 +71067,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -92679,22 +71076,11 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -92705,7 +71091,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -92719,18 +71105,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -92749,12 +71128,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -92769,12 +71142,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -92799,12 +71166,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -92814,7 +71175,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -92823,10 +71184,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -92836,6 +71193,8 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -92860,16 +71219,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -92892,13 +71241,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -92922,7 +71265,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -92943,7 +71286,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -92962,14 +71305,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -92982,7 +71325,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -92997,7 +71340,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -93013,29 +71356,29 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 101.5 - Time prior to 1st pass: 101.5 + Time after variat. SCF: 102.8 + Time prior to 1st pass: 102.8 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545413 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299798 -8.56D+01 5.28D-08 1.50D-11 101.6 - d= 0,ls=0.0,diis 2 -76.4265299798 2.98D-13 2.06D-08 2.40D-11 101.7 + d= 0,ls=0.0,diis 1 -76.4265299798 -8.56D+01 5.28D-08 1.50D-11 102.9 + d= 0,ls=0.0,diis 2 -76.4265299798 6.82D-13 2.06D-08 2.40D-11 103.0 - Total DFT energy = -76.426529979817 - One electron energy = -123.077591106593 - Coulomb energy = 46.756164985767 - Exchange-Corr. energy = -9.295077263082 - Nuclear repulsion energy = 9.189973404091 + Total DFT energy = -76.426529979830 + One electron energy = -123.077591107958 + Coulomb energy = 46.756164985920 + Exchange-Corr. energy = -9.295077263090 + Nuclear repulsion energy = 9.189973405299 Numeric. integr. density = 10.000000014522 @@ -93045,13 +71388,13 @@ m value: 0 standard basis set name: "aug-pc-2" center of mass -------------- - x = 0.01010657 y = -2.71032760 z = 0.00000000 + x = 0.01010656 y = -2.71032760 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.913803608648 -1.006885257792 0.000000000000 - -1.006885257792 5.613057124165 0.000000000000 - 0.000000000000 0.000000000000 2.131719298688 + 4.913803612422 -1.006885259658 0.000000000000 + -1.006885259658 5.613057117049 0.000000000000 + 0.000000000000 0.000000000000 2.131719298641 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -93071,16 +71414,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -93093,32 +71426,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -93189,7 +71502,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -93208,11 +71520,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -93335,12 +71642,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -93389,12 +71690,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -93443,24 +71738,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -93473,24 +71756,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -93503,12 +71774,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -93521,12 +71786,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -93539,24 +71798,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -93567,13 +71814,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -93581,42 +71821,11 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -93685,40 +71894,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -93731,12 +71912,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -93749,16 +71924,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -93782,26 +71947,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -93815,20 +71960,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -93854,10 +71991,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -93875,24 +72008,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -93911,14 +72026,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -93931,7 +72046,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -93946,7 +72061,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -93955,12 +72070,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -93974,149 +72089,19 @@ m value: 0 standard basis set name: "aug-pc-2" 1 O 0.109626 -2.639536 0.000000 0.000203 0.000144 0.000000 2 H -0.779612 -3.272082 -1.443083 -0.000101 -0.000072 -0.001209 3 H -0.779612 -3.272082 1.443083 -0.000101 -0.000072 0.001209 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.07 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.07 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -94199,14 +72184,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -94438,12 +72415,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -94606,15 +72577,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -94663,22 +72625,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -94721,53 +72667,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -94786,12 +72685,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -94822,12 +72715,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -94840,7 +72727,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -94859,14 +72746,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -94881,7 +72768,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -94896,7 +72783,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -94912,29 +72799,29 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 102.2 - Time prior to 1st pass: 102.2 + Time after variat. SCF: 103.5 + Time prior to 1st pass: 103.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545413 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266405802 -8.56D+01 1.30D-08 1.47D-13 102.6 - d= 0,ls=0.0,diis 2 -76.4266405802 9.95D-14 3.15D-09 3.42D-14 103.0 + d= 0,ls=0.0,diis 1 -76.4266405802 -8.56D+01 1.30D-08 1.47D-13 103.9 + d= 0,ls=0.0,diis 2 -76.4266405802 5.68D-14 3.15D-09 3.42D-14 104.3 - Total DFT energy = -76.426640580188 - One electron energy = -123.079128551585 - Coulomb energy = 46.757919326726 - Exchange-Corr. energy = -9.295404759421 - Nuclear repulsion energy = 9.189973404091 + Total DFT energy = -76.426640580202 + One electron energy = -123.079128553629 + Coulomb energy = 46.757919327653 + Exchange-Corr. energy = -9.295404759525 + Nuclear repulsion energy = 9.189973405299 Numeric. integr. density = 10.000000015039 @@ -94944,26 +72831,13 @@ m value: 0 standard basis set name: "aug-pc-2" center of mass -------------- - x = 0.01010657 y = -2.71032760 z = 0.00000000 + x = 0.01010656 y = -2.71032760 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.913803608648 -1.006885257792 0.000000000000 - -1.006885257792 5.613057124165 0.000000000000 - 0.000000000000 0.000000000000 2.131719298688 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + 4.913803612422 -1.006885259658 0.000000000000 + -1.006885259658 5.613057117049 0.000000000000 + 0.000000000000 0.000000000000 2.131719298641 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -94971,11 +72845,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -94994,18 +72863,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -95024,20 +72881,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -95056,43 +72899,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -95135,38 +72941,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -95174,26 +72953,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -95236,16 +72995,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -95300,12 +73049,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -95348,22 +73091,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -95429,8 +73156,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -95468,12 +73193,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -95642,12 +73361,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -95658,13 +73371,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -95677,24 +73383,8 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -95731,26 +73421,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -95769,12 +73439,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -95786,12 +73450,7 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -95810,14 +73469,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -95832,7 +73491,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -95847,7 +73506,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -95856,12 +73515,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -95878,13 +73537,13 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.109626 -2.639536 0.000000 0.000192 0.000143 0.000000 5 H -0.779612 -3.272082 -1.443083 -0.000099 -0.000092 -0.001202 6 H -0.779612 -3.272082 1.443083 -0.000099 -0.000092 0.001202 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.79 | + | CPU | 0.01 | 0.93 | ---------------------------------------- - | WALL | 0.01 | 0.79 | + | WALL | 0.01 | 0.93 | ---------------------------------------- @@ -95898,18 +73557,18 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.109626 -2.639536 0.000000 0.000043 -0.000027 0.000000 5 H -0.779612 -3.272082 -1.443083 -0.000016 0.000010 -0.000005 6 H -0.779612 -3.272082 1.443083 -0.000016 0.000010 0.000005 - - - BSSE error = 0.000225509114 - Supermolecular energy = -152.860112942293 - Corrected energy = -152.859887433178 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000114908744 + Supermolecular energy = -152.860112942348 + Corrected energy = -152.859998033604 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -152.85988743 -5.7D-07 0.00001 0.00001 0.00333 0.00663 104.7 +@ 1 -152.85999803 -3.9D-08 0.00001 0.00001 0.00333 0.00663 106.1 ok ok @@ -95918,7 +73577,7 @@ m value: 0 standard basis set name: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95576 0.00000 @@ -95934,37 +73593,26 @@ m value: 0 standard basis set name: "aug-pc-2" 11 Torsion 1 3 4 5 58.35517 -0.00001 12 Torsion 1 3 4 6 -58.35517 0.00001 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -95972,12 +73620,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -95989,7 +73631,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -96057,30 +73698,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -96147,12 +73764,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -96165,12 +73776,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -96213,54 +73818,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -96285,20 +73842,11 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -96311,9 +73859,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -96327,18 +73872,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -96351,12 +73884,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -96387,12 +73914,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -96411,16 +73932,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -96433,18 +73944,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -96462,8 +73961,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -96477,12 +73974,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -96501,14 +73992,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -96538,10 +74021,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -96630,18 +74109,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -96657,18 +74124,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -96729,12 +74184,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -96747,12 +74196,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -96765,12 +74208,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -96783,12 +74220,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -96808,12 +74239,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -96832,14 +74263,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -96852,7 +74283,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -96867,7 +74298,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -96883,62 +74314,62 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 104.9 - Time prior to 1st pass: 104.9 + + Time after variat. SCF: 106.3 + Time prior to 1st pass: 106.4 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545413 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601121088 -1.89D+02 1.85D-05 7.07D-06 105.3 - d= 0,ls=0.0,diis 2 -152.8601128768 -7.68D-07 6.43D-06 3.24D-07 105.6 - d= 0,ls=0.0,diis 3 -152.8601128799 -3.18D-09 2.13D-06 3.76D-07 105.9 - d= 0,ls=0.0,diis 4 -152.8601129106 -3.07D-08 6.34D-07 3.08D-09 106.2 - d= 0,ls=0.0,diis 5 -152.8601129110 -3.72D-10 2.39D-07 1.51D-10 106.6 + d= 0,ls=0.0,diis 1 -152.8601121088 -1.89D+02 1.85D-05 7.07D-06 106.7 + d= 0,ls=0.0,diis 2 -152.8601128768 -7.68D-07 6.43D-06 3.24D-07 107.0 + d= 0,ls=0.0,diis 3 -152.8601128800 -3.18D-09 2.13D-06 3.76D-07 107.4 + d= 0,ls=0.0,diis 4 -152.8601129106 -3.07D-08 6.34D-07 3.08D-09 107.7 + d= 0,ls=0.0,diis 5 -152.8601129110 -3.71D-10 2.39D-07 1.51D-10 108.1 - Total DFT energy = -152.860112910998 - One electron energy = -282.494890117850 - Coulomb energy = 111.694655061594 - Exchange-Corr. energy = -18.599466801071 - Nuclear repulsion energy = 36.539588946328 + Total DFT energy = -152.860112911011 + One electron energy = -282.494890117457 + Coulomb energy = 111.694655061312 + Exchange-Corr. energy = -18.599466801016 + Nuclear repulsion energy = 36.539588946149 Numeric. integr. density = 19.999999999532 Total iterative time = 1.7s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -96946,28 +74377,28 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 284.708577136820 -0.561264582735 0.000000000000 - -0.561264582735 8.259110410581 0.000000000000 - 0.000000000000 0.000000000000 284.572755580835 - - + 284.708577136067 -0.561264591544 0.000000000000 + -0.561264591544 8.259110410578 0.000000000000 + 0.000000000000 0.000000000000 284.572755579119 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06509511 1.52891173 0.00000000 2 H 1.0000 0.81588833 1.89950877 0.00000000 - 3 H 1.0000 0.05672269 0.57251054 0.00000000 - + 3 H 1.0000 0.05672268 0.57251054 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -96976,26 +74407,26 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.05762276 -1.39627408 0.00000000 2 H 1.0000 -0.41221720 -1.73202054 -0.76363741 3 H 1.0000 -0.41221720 -1.73202054 0.76363741 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -97004,12 +74435,30 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -97035,27 +74484,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -97067,119 +74495,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -97293,6 +74608,31 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -97354,6 +74694,192 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -97390,35 +74916,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -97467,36 +74964,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -97533,270 +75000,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -97863,7 +75066,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -97882,14 +75085,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -97902,7 +75105,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -97917,7 +75120,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -97933,35 +75136,35 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 106.8 - Time prior to 1st pass: 106.8 + Time after variat. SCF: 108.2 + Time prior to 1st pass: 108.2 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545403 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264767764 -8.56D+01 1.09D-05 2.51D-06 106.9 - d= 0,ls=0.0,diis 2 -76.4264770531 -2.77D-07 1.82D-06 3.52D-08 107.0 - d= 0,ls=0.0,diis 3 -76.4264770588 -5.68D-09 5.12D-07 1.25D-09 107.1 - d= 0,ls=0.0,diis 4 -76.4264770589 -1.52D-10 1.33D-07 3.65D-10 107.2 + d= 0,ls=0.0,diis 1 -76.4264767764 -8.56D+01 1.09D-05 2.51D-06 108.4 + d= 0,ls=0.0,diis 2 -76.4264770531 -2.77D-07 1.82D-06 3.52D-08 108.5 + d= 0,ls=0.0,diis 3 -76.4264770588 -5.68D-09 5.12D-07 1.25D-09 108.6 + d= 0,ls=0.0,diis 4 -76.4264770589 -1.53D-10 1.33D-07 3.65D-10 108.7 - Total DFT energy = -76.426477058924 - One electron energy = -123.035525665860 - Coulomb energy = 46.735189302943 - Exchange-Corr. energy = -9.292588207808 - Nuclear repulsion energy = 9.166447511803 + Total DFT energy = -76.426477058949 + One electron energy = -123.035525665642 + Coulomb energy = 46.735189302745 + Exchange-Corr. energy = -9.292588207780 + Nuclear repulsion energy = 9.166447511728 Numeric. integr. density = 10.000000013637 - Total iterative time = 0.5s + Total iterative time = 0.4s @@ -97971,32 +75174,14 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 3.717208963896 -0.874037438915 0.000000000000 - -0.874037438915 2.644191148974 0.000000000000 - 0.000000000000 0.000000000000 6.361400112869 - + 3.717208962833 -0.874037439782 0.000000000000 + -0.874037439782 2.644191150150 0.000000000000 + 0.000000000000 0.000000000000 6.361400112983 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -98010,53 +75195,23 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -98069,11 +75224,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -98086,7 +75236,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -98094,18 +75243,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -98116,22 +75253,10 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -98142,18 +75267,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -98163,11 +75276,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -98181,8 +75290,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -98220,12 +75327,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -98238,12 +75339,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -98286,12 +75381,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -98304,23 +75393,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -98336,7 +75414,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -98351,13 +75429,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -98370,12 +75441,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -98386,30 +75451,12 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -98430,12 +75477,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -98445,13 +75486,13 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -98469,6 +75510,8 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -98481,8 +75524,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -98499,13 +75540,13 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -98532,14 +75573,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -98553,10 +75586,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -98568,12 +75597,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -98592,12 +75615,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -98616,12 +75633,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -98631,16 +75642,13 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -98649,10 +75657,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -98665,12 +75669,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -98683,15 +75681,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -98701,7 +75690,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -98721,8 +75710,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -98752,12 +75739,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -98778,12 +75759,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -98793,6 +75768,8 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -98817,8 +75794,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Summary of "ao basis" -> "ao basis" (spherical) @@ -98832,7 +75807,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -98851,14 +75826,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -98873,7 +75848,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -98888,7 +75863,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -98904,32 +75879,32 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 107.4 - Time prior to 1st pass: 107.4 + Time after variat. SCF: 108.8 + Time prior to 1st pass: 108.8 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545403 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265916606 -8.56D+01 1.13D-05 2.98D-06 107.8 - d= 0,ls=0.0,diis 2 -76.4265919628 -3.02D-07 3.55D-06 1.24D-07 108.1 - d= 0,ls=0.0,diis 3 -76.4265919639 -1.12D-09 1.38D-06 1.50D-07 108.5 - d= 0,ls=0.0,diis 4 -76.4265919761 -1.21D-08 3.18D-07 6.05D-10 108.9 - d= 0,ls=0.0,diis 5 -76.4265919761 -7.78D-11 6.35D-08 3.41D-11 109.3 + d= 0,ls=0.0,diis 1 -76.4265916607 -8.56D+01 1.13D-05 2.98D-06 109.2 + d= 0,ls=0.0,diis 2 -76.4265919628 -3.02D-07 3.55D-06 1.24D-07 109.5 + d= 0,ls=0.0,diis 3 -76.4265919640 -1.12D-09 1.38D-06 1.50D-07 109.9 + d= 0,ls=0.0,diis 4 -76.4265919761 -1.21D-08 3.18D-07 6.05D-10 110.3 + d= 0,ls=0.0,diis 5 -76.4265919762 -7.82D-11 6.35D-08 3.41D-11 110.7 - Total DFT energy = -76.426591976134 - One electron energy = -123.037291828689 - Coulomb energy = 46.737194260493 - Exchange-Corr. energy = -9.292941919741 - Nuclear repulsion energy = 9.166447511803 + Total DFT energy = -76.426591976159 + One electron energy = -123.037291828526 + Coulomb energy = 46.737194260360 + Exchange-Corr. energy = -9.292941919720 + Nuclear repulsion energy = 9.166447511728 Numeric. integr. density = 10.000000014630 @@ -98943,26 +75918,14 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 3.717208963896 -0.874037438915 0.000000000000 - -0.874037438915 2.644191148974 0.000000000000 - 0.000000000000 0.000000000000 6.361400112869 - + 3.717208962833 -0.874037439782 0.000000000000 + -0.874037439782 2.644191150150 0.000000000000 + 0.000000000000 0.000000000000 6.361400112983 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -99000,21 +75963,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -99027,21 +75975,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -99066,30 +75999,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -99102,12 +76011,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -99126,12 +76029,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -99144,34 +76041,10 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -99246,29 +76119,17 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -99295,10 +76156,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -99318,18 +76175,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -99378,18 +76223,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -99402,12 +76235,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -99432,18 +76259,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -99456,14 +76271,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -99476,25 +76283,7 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -99534,33 +76323,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -99659,12 +76421,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -99707,12 +76463,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -99772,13 +76522,10 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -99804,7 +76551,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -99823,14 +76570,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -99843,7 +76590,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -99858,7 +76605,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -99874,35 +76621,35 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 109.4 - Time prior to 1st pass: 109.4 + Time after variat. SCF: 110.8 + Time prior to 1st pass: 110.8 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545403 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265296088 -8.56D+01 1.86D-05 3.93D-06 109.5 - d= 0,ls=0.0,diis 2 -76.4265300134 -4.05D-07 2.27D-06 6.57D-08 109.6 - d= 0,ls=0.0,diis 3 -76.4265300225 -9.08D-09 1.09D-06 2.26D-09 109.7 - d= 0,ls=0.0,diis 4 -76.4265300229 -4.18D-10 3.87D-07 3.55D-10 109.8 + d= 0,ls=0.0,diis 1 -76.4265296088 -8.56D+01 1.86D-05 3.93D-06 110.9 + d= 0,ls=0.0,diis 2 -76.4265300134 -4.05D-07 2.27D-06 6.57D-08 111.0 + d= 0,ls=0.0,diis 3 -76.4265300224 -9.08D-09 1.09D-06 2.26D-09 111.1 + d= 0,ls=0.0,diis 4 -76.4265300229 -4.18D-10 3.87D-07 3.55D-10 111.2 - Total DFT energy = -76.426530022869 - One electron energy = -123.077748700637 - Coulomb energy = 46.756263807768 - Exchange-Corr. energy = -9.295089358760 - Nuclear repulsion energy = 9.190044228760 + Total DFT energy = -76.426530022856 + One electron energy = -123.077748699586 + Coulomb energy = 46.756263806843 + Exchange-Corr. energy = -9.295089358639 + Nuclear repulsion energy = 9.190044228527 Numeric. integr. density = 10.000000014521 - Total iterative time = 0.5s + Total iterative time = 0.4s @@ -99912,36 +76659,14 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 4.918059388756 -1.008390566676 0.000000000000 - -1.008390566676 5.608596764160 0.000000000000 - 0.000000000000 0.000000000000 2.131724186351 - + 4.918059390680 -1.008390567118 0.000000000000 + -1.008390567118 5.608596763053 0.000000000000 + 0.000000000000 0.000000000000 2.131724186207 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -99965,122 +76690,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -100106,18 +76715,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -100129,10 +76726,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -100140,15 +76733,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -100172,17 +76756,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -100239,12 +76812,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -100299,12 +76866,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -100455,12 +77016,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -100497,12 +77052,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -100623,15 +77172,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -100674,12 +77214,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -100730,21 +77264,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -100773,7 +77292,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -100792,14 +77311,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -100814,7 +77333,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -100829,7 +77348,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -100845,36 +77364,36 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 110.0 - Time prior to 1st pass: 110.0 + Time after variat. SCF: 111.3 + Time prior to 1st pass: 111.3 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545403 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266400409 -8.56D+01 1.43D-05 4.14D-06 110.4 - d= 0,ls=0.0,diis 2 -76.4266405216 -4.81D-07 5.31D-06 1.73D-07 110.8 - d= 0,ls=0.0,diis 3 -76.4266405264 -4.80D-09 1.70D-06 1.80D-07 111.2 - d= 0,ls=0.0,diis 4 -76.4266405410 -1.46D-08 6.17D-07 2.20D-09 111.5 - d= 0,ls=0.0,diis 5 -76.4266405413 -2.89D-10 2.31D-07 9.86D-11 111.9 + d= 0,ls=0.0,diis 1 -76.4266400409 -8.56D+01 1.43D-05 4.14D-06 111.7 + d= 0,ls=0.0,diis 2 -76.4266405215 -4.81D-07 5.31D-06 1.73D-07 112.1 + d= 0,ls=0.0,diis 3 -76.4266405263 -4.80D-09 1.70D-06 1.80D-07 112.5 + d= 0,ls=0.0,diis 4 -76.4266405410 -1.46D-08 6.17D-07 2.20D-09 113.0 + d= 0,ls=0.0,diis 5 -76.4266405413 -2.89D-10 2.31D-07 9.86D-11 113.4 - Total DFT energy = -76.426640541266 - One electron energy = -123.079251496316 - Coulomb energy = 46.757978725380 - Exchange-Corr. energy = -9.295411999090 - Nuclear repulsion energy = 9.190044228760 + Total DFT energy = -76.426640541254 + One electron energy = -123.079251495840 + Coulomb energy = 46.757978725111 + Exchange-Corr. energy = -9.295411999052 + Nuclear repulsion energy = 9.190044228527 - Numeric. integr. density = 10.000000015040 + Numeric. integr. density = 10.000000015039 - Total iterative time = 1.9s + Total iterative time = 2.0s @@ -100884,83 +77403,83 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 4.918059388756 -1.008390566676 0.000000000000 - -1.008390566676 5.608596764160 0.000000000000 - 0.000000000000 0.000000000000 2.131724186351 + 4.918059390680 -1.008390567118 0.000000000000 + -1.008390567118 5.608596763053 0.000000000000 + 0.000000000000 0.000000000000 2.131724186207 - BSSE error = 0.000225435608 - Supermolecular energy = -152.860112910998 - Corrected energy = -152.859887475390 + BSSE error = 0.000114917210 + Supermolecular energy = -152.860112911011 + Corrected energy = -152.859997993801 Line search: - step= 1.00 grad=-4.9D-08 hess= 7.0D-09 energy= -152.859887 mode=accept - new step= 1.00 predicted energy= -152.859887 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + step= 1.00 grad=-4.9D-08 hess= 8.9D-08 energy= -152.859998 mode=accept + new step= 1.00 predicted energy= -152.859998 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 2 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06509511 1.52891173 0.00000000 2 H 1.0000 0.81588833 1.89950877 0.00000000 - 3 H 1.0000 0.05672269 0.57251054 0.00000000 + 3 H 1.0000 0.05672268 0.57251054 0.00000000 4 O 8.0000 0.05762276 -1.39627408 0.00000000 5 H 1.0000 -0.41221720 -1.73202054 -0.76363741 6 H 1.0000 -0.41221720 -1.73202054 0.76363741 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5395889463 + + Effective nuclear repulsion energy (a.u.) 36.5395889461 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0219250091 0.1305412122 0.0000000000 - + -0.0219250094 0.1305412183 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -101064,185 +77583,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -101356,38 +77696,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -101431,22 +77739,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -101482,6 +77774,17 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -101508,6 +77811,24 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -101592,36 +77913,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -101815,12 +78106,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -101839,14 +78130,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -101859,7 +78150,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -101874,7 +78165,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -101890,59 +78181,59 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 112.2 - Time prior to 1st pass: 112.2 + + Time after variat. SCF: 113.7 + Time prior to 1st pass: 113.7 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545403 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601129110 -1.89D+02 5.61D-08 2.72D-11 112.6 - d= 0,ls=0.0,diis 2 -152.8601129110 7.62D-12 2.63D-08 3.93D-11 112.9 + d= 0,ls=0.0,diis 1 -152.8601129110 -1.89D+02 5.61D-08 2.72D-11 114.0 + d= 0,ls=0.0,diis 2 -152.8601129110 -2.30D-11 2.63D-08 3.93D-11 114.3 - Total DFT energy = -152.860112911016 - One electron energy = -282.494886886562 - Coulomb energy = 111.694651442054 - Exchange-Corr. energy = -18.599466412836 - Nuclear repulsion energy = 36.539588946328 + Total DFT energy = -152.860112911028 + One electron energy = -282.494886886143 + Coulomb energy = 111.694651441742 + Exchange-Corr. energy = -18.599466412778 + Nuclear repulsion energy = 36.539588946149 Numeric. integr. density = 19.999999999532 Total iterative time = 0.7s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -101950,9 +78241,9 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 284.708577136820 -0.561264582735 0.000000000000 - -0.561264582735 8.259110410581 0.000000000000 - 0.000000000000 0.000000000000 284.572755580835 + 284.708577136067 -0.561264591544 0.000000000000 + -0.561264591544 8.259110410578 0.000000000000 + 0.000000000000 0.000000000000 284.572755579119 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -101984,12 +78275,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -102068,12 +78353,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -102228,7 +78507,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -102296,12 +78574,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -102344,48 +78616,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -102493,17 +78723,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -102572,12 +78791,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -102590,12 +78803,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -102608,16 +78815,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -102635,15 +78832,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -102657,17 +78845,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -102680,120 +78857,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -102812,14 +78875,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -102832,7 +78895,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -102847,7 +78910,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -102856,12 +78919,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -102879,33 +78942,33 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.108891 -2.638575 0.000000 0.000027 -0.000077 0.000000 5 H -0.778978 -3.273044 -1.443065 -0.000012 -0.000015 0.000011 6 H -0.778978 -3.273044 1.443065 -0.000012 -0.000015 -0.000011 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.00 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06509511 1.52891173 0.00000000 2 H 1.0000 0.81588833 1.89950877 0.00000000 - 3 H 1.0000 0.05672269 0.57251054 0.00000000 - + 3 H 1.0000 0.05672268 0.57251054 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -102914,26 +78977,26 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.05762276 -1.39627408 0.00000000 2 H 1.0000 -0.41221720 -1.73202054 -0.76363741 3 H 1.0000 -0.41221720 -1.73202054 0.76363741 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -102942,24 +79005,12 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -102979,23 +79030,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -103008,24 +79048,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -103035,15 +79063,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -103055,13 +79077,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -103069,10 +79084,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -103084,8 +79095,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -103105,18 +79114,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -103141,9 +79138,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -103155,9 +79149,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -103171,12 +79162,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -103189,23 +79174,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -103236,12 +79204,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -103263,14 +79225,10 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -103292,9 +79250,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -103303,18 +79258,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -103327,12 +79276,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -103364,9 +79307,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -103374,11 +79314,10 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -103396,7 +79335,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -103410,8 +79349,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -103435,18 +79372,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -103459,24 +79384,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -103495,11 +79402,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -103512,9 +79414,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -103532,10 +79431,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -103555,24 +79450,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -103585,24 +79468,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -103639,34 +79510,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -103678,13 +79527,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -103717,12 +79564,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -103735,12 +79576,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -103774,13 +79609,13 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -103801,7 +79636,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -103820,14 +79655,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -103840,7 +79675,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -103855,7 +79690,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -103871,29 +79706,29 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 114.5 - Time prior to 1st pass: 114.5 + Time after variat. SCF: 116.0 + Time prior to 1st pass: 116.0 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545403 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054804 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770590 -8.56D+01 7.80D-08 7.53D-11 114.7 - d= 0,ls=0.0,diis 2 -76.4264770589 2.90D-12 4.37D-08 1.10D-10 114.8 + d= 0,ls=0.0,diis 1 -76.4264770590 -8.56D+01 7.80D-08 7.53D-11 116.1 + d= 0,ls=0.0,diis 2 -76.4264770590 2.57D-12 4.37D-08 1.10D-10 116.2 - Total DFT energy = -76.426477058948 - One electron energy = -123.035513216489 - Coulomb energy = 46.735175134959 - Exchange-Corr. energy = -9.292586489220 - Nuclear repulsion energy = 9.166447511803 + Total DFT energy = -76.426477058973 + One electron energy = -123.035513216314 + Coulomb energy = 46.735175134811 + Exchange-Corr. energy = -9.292586489198 + Nuclear repulsion energy = 9.166447511728 Numeric. integr. density = 10.000000013637 @@ -103907,17 +79742,9 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 3.717208963896 -0.874037438915 0.000000000000 - -0.874037438915 2.644191148974 0.000000000000 - 0.000000000000 0.000000000000 6.361400112869 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" + 3.717208962833 -0.874037439782 0.000000000000 + -0.874037439782 2.644191150150 0.000000000000 + 0.000000000000 0.000000000000 6.361400112983 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -103942,10 +79769,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -103965,12 +79788,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -104007,12 +79824,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -104049,36 +79860,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -104133,9 +79914,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -104243,9 +80021,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -104359,13 +80134,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -104378,11 +80146,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -104391,12 +80154,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -104457,24 +80214,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -104511,12 +80256,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -104536,16 +80275,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -104589,44 +80318,11 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -104662,95 +80358,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -104769,14 +80376,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -104789,7 +80396,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -104804,7 +80411,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -104813,12 +80420,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -104832,162 +80439,19 @@ m value: 0 standard basis set name: "aug-pc-2" 1 O -0.123012 2.889224 0.000000 0.000412 0.007885 -0.000000 2 H 1.541805 3.589551 0.000000 -0.001010 0.000016 -0.000000 3 H 0.107190 1.081888 0.000000 0.000598 -0.007901 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.07 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.07 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -105000,17 +80464,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -105030,12 +80483,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -105066,13 +80513,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -105090,8 +80530,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -105111,17 +80549,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -105206,11 +80633,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -105336,7 +80758,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -105362,12 +80783,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -105528,7 +80943,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -105552,29 +80966,7 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -105600,17 +80992,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -105659,8 +81040,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -105698,7 +81077,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -105717,14 +81096,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -105739,7 +81118,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -105754,7 +81133,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -105770,29 +81149,29 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 115.2 - Time prior to 1st pass: 115.2 + Time after variat. SCF: 116.8 + Time prior to 1st pass: 116.8 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545403 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265919761 -8.56D+01 1.62D-08 2.13D-13 115.6 - d= 0,ls=0.0,diis 2 -76.4265919761 -8.95D-13 4.43D-09 2.25D-14 116.0 + d= 0,ls=0.0,diis 1 -76.4265919762 -8.56D+01 1.62D-08 2.13D-13 117.2 + d= 0,ls=0.0,diis 2 -76.4265919762 3.27D-13 4.43D-09 2.25D-14 117.6 - Total DFT energy = -76.426591976139 - One electron energy = -123.037293104004 - Coulomb energy = 46.737195752541 - Exchange-Corr. energy = -9.292942136478 - Nuclear repulsion energy = 9.166447511803 + Total DFT energy = -76.426591976163 + One electron energy = -123.037293103840 + Coulomb energy = 46.737195752407 + Exchange-Corr. energy = -9.292942136458 + Nuclear repulsion energy = 9.166447511728 Numeric. integr. density = 10.000000014630 @@ -105806,66 +81185,9 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 3.717208963896 -0.874037438915 0.000000000000 - -0.874037438915 2.644191148974 0.000000000000 - 0.000000000000 0.000000000000 6.361400112869 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 3.717208962833 -0.874037439782 0.000000000000 + -0.874037439782 2.644191150150 0.000000000000 + 0.000000000000 0.000000000000 6.361400112983 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -105950,9 +81272,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -106056,22 +81375,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -106094,11 +81403,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -106148,9 +81452,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -106182,12 +81483,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -106242,23 +81537,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -106295,12 +81573,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -106445,12 +81717,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -106534,122 +81800,7 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -106668,14 +81819,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -106690,7 +81841,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -106705,7 +81856,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -106714,12 +81865,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -106736,36 +81887,19 @@ m value: 0 standard basis set name: "aug-pc-2" 4 bqO 0.108891 -2.638575 0.000000 -0.000004 -0.000053 0.000000 5 bqH -0.778978 -3.273044 -1.443065 0.000000 -0.000004 0.000001 6 bqH -0.778978 -3.273044 1.443065 0.000000 -0.000004 -0.000001 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.78 | + | CPU | 0.01 | 0.92 | ---------------------------------------- - | WALL | 0.01 | 0.78 | + | WALL | 0.01 | 0.92 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -106773,19 +81907,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -106798,24 +81919,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -106840,30 +81943,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -106906,15 +81985,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -106945,15 +82015,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -106964,6 +82025,7 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -106995,14 +82057,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -107015,12 +82069,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -107038,10 +82086,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -107070,19 +82114,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -107092,12 +82123,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -107110,10 +82135,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -107123,7 +82144,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -107132,7 +82152,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -107176,18 +82195,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -107212,18 +82219,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -107248,12 +82243,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -107266,12 +82255,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -107281,7 +82264,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -107320,30 +82303,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -107362,24 +82327,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -107456,11 +82403,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -107505,12 +82447,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -107552,13 +82488,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -107569,12 +82498,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -107602,7 +82525,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -107621,14 +82544,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -107641,7 +82564,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -107656,7 +82579,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -107672,29 +82595,29 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 117.7 - Time prior to 1st pass: 117.7 + Time after variat. SCF: 119.5 + Time prior to 1st pass: 119.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545403 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265300229 -8.56D+01 1.58D-07 1.22D-10 117.9 - d= 0,ls=0.0,diis 2 -76.4265300229 3.20D-12 5.91D-08 1.81D-10 118.0 + d= 0,ls=0.0,diis 1 -76.4265300229 -8.56D+01 1.58D-07 1.22D-10 119.6 + d= 0,ls=0.0,diis 2 -76.4265300229 3.60D-12 5.91D-08 1.81D-10 119.7 - Total DFT energy = -76.426530022903 - One electron energy = -123.077752230580 - Coulomb energy = 46.756267824488 - Exchange-Corr. energy = -9.295089845571 - Nuclear repulsion energy = 9.190044228760 + Total DFT energy = -76.426530022889 + One electron energy = -123.077752229755 + Coulomb energy = 46.756267823821 + Exchange-Corr. energy = -9.295089845482 + Nuclear repulsion energy = 9.190044228527 Numeric. integr. density = 10.000000014521 @@ -107708,9 +82631,9 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 4.918059388756 -1.008390566676 0.000000000000 - -1.008390566676 5.608596764160 0.000000000000 - 0.000000000000 0.000000000000 2.131724186351 + 4.918059390680 -1.008390567118 0.000000000000 + -1.008390567118 5.608596763053 0.000000000000 + 0.000000000000 0.000000000000 2.131724186207 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -107958,70 +82881,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -108040,13 +82899,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -108125,11 +82977,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -108172,12 +83019,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -108189,8 +83030,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -108402,156 +83241,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -108570,14 +83265,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -108590,7 +83285,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -108605,7 +83300,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -108614,12 +83309,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -108633,139 +83328,19 @@ m value: 0 standard basis set name: "aug-pc-2" 1 O 0.108891 -2.638575 0.000000 0.000197 0.000141 0.000000 2 H -0.778978 -3.273044 -1.443065 -0.000098 -0.000070 -0.001202 3 H -0.778978 -3.273044 1.443065 -0.000098 -0.000070 0.001202 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.07 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.07 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -108881,12 +83456,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -108905,12 +83474,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -108941,10 +83504,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -108958,14 +83517,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -108977,30 +83528,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -109421,66 +83948,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -109499,7 +83966,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -109518,14 +83985,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -109540,7 +84007,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -109555,7 +84022,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -109571,29 +84038,29 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 118.5 - Time prior to 1st pass: 118.5 + Time after variat. SCF: 120.3 + Time prior to 1st pass: 120.3 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545403 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266405413 -8.56D+01 4.07D-08 1.09D-12 118.9 - d= 0,ls=0.0,diis 2 -76.4266405413 -2.84D-13 1.48D-08 1.62D-13 119.3 + d= 0,ls=0.0,diis 1 -76.4266405413 -8.56D+01 4.07D-08 1.09D-12 120.7 + d= 0,ls=0.0,diis 2 -76.4266405413 -2.98D-13 1.48D-08 1.62D-13 121.1 - Total DFT energy = -76.426640541283 - One electron energy = -123.079250320422 - Coulomb energy = 46.757977333033 - Exchange-Corr. energy = -9.295411782653 - Nuclear repulsion energy = 9.190044228760 + Total DFT energy = -76.426640541270 + One electron energy = -123.079250319948 + Coulomb energy = 46.757977332767 + Exchange-Corr. energy = -9.295411782615 + Nuclear repulsion energy = 9.190044228527 Numeric. integr. density = 10.000000015040 @@ -109607,9 +84074,9 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 4.918059388756 -1.008390566676 0.000000000000 - -1.008390566676 5.608596764160 0.000000000000 - 0.000000000000 0.000000000000 2.131724186351 + 4.918059390680 -1.008390567118 0.000000000000 + -1.008390567118 5.608596763053 0.000000000000 + 0.000000000000 0.000000000000 2.131724186207 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -109653,12 +84120,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -109713,18 +84174,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -109749,30 +84198,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -109797,11 +84222,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -109814,33 +84234,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -109855,40 +84254,10 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -109930,19 +84299,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -110040,12 +84396,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -110075,9 +84425,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -110203,18 +84550,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -110263,14 +84598,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" @@ -110278,16 +84605,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -110301,18 +84618,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -110325,12 +84630,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -110347,42 +84646,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -110409,12 +84672,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -110427,30 +84684,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -110469,14 +84708,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -110491,7 +84730,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -110506,7 +84745,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -110515,12 +84754,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -110537,13 +84776,13 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.108891 -2.638575 0.000000 0.000186 0.000139 0.000000 5 H -0.778978 -3.273044 -1.443065 -0.000096 -0.000090 -0.001194 6 H -0.778978 -3.273044 1.443065 -0.000096 -0.000090 0.001194 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.79 | + | CPU | 0.01 | 0.93 | ---------------------------------------- - | WALL | 0.01 | 0.79 | + | WALL | 0.01 | 0.93 | ---------------------------------------- @@ -110557,18 +84796,18 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.108891 -2.638575 0.000000 0.000041 -0.000023 0.000000 5 H -0.778978 -3.273044 -1.443065 -0.000014 0.000009 0.000002 6 H -0.778978 -3.273044 1.443065 -0.000014 0.000009 -0.000002 - - - BSSE error = 0.000225435571 - Supermolecular energy = -152.860112911016 - Corrected energy = -152.859887475445 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000114917189 + Supermolecular energy = -152.860112911028 + Corrected energy = -152.859997993839 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -152.85988748 -4.2D-08 0.00001 0.00001 0.00078 0.00179 121.0 +@ 2 -152.85999799 4.0D-08 0.00001 0.00001 0.00078 0.00179 122.9 ok ok @@ -110577,7 +84816,7 @@ m value: 0 standard basis set name: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95576 0.00000 @@ -110593,43 +84832,26 @@ m value: 0 standard basis set name: "aug-pc-2" 11 Torsion 1 3 4 5 58.38909 -0.00001 12 Torsion 1 3 4 6 -58.38909 0.00001 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -110661,13 +84883,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -110914,11 +85129,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -110937,25 +85147,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -111004,12 +85195,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -111088,101 +85273,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -111194,25 +85284,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -111232,27 +85303,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -111265,11 +85315,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -111288,12 +85333,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -111301,16 +85340,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -111322,18 +85351,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -111394,12 +85411,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -111467,12 +85478,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -111491,14 +85502,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -111511,7 +85522,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -111526,7 +85537,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -111542,63 +85553,63 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 121.2 - Time prior to 1st pass: 121.2 + + Time after variat. SCF: 123.1 + Time prior to 1st pass: 123.1 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545403 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601103211 -1.89D+02 3.14D-05 2.25D-05 121.6 - d= 0,ls=0.0,diis 2 -152.8601127325 -2.41D-06 1.20D-05 1.08D-06 121.9 - d= 0,ls=0.0,diis 3 -152.8601127419 -9.42D-09 4.04D-06 1.24D-06 122.2 - d= 0,ls=0.0,diis 4 -152.8601128435 -1.02D-07 1.13D-06 9.90D-09 122.6 - d= 0,ls=0.0,diis 5 -152.8601128448 -1.21D-09 4.28D-07 5.82D-10 122.9 - d= 0,ls=0.0,diis 6 -152.8601128448 -6.12D-11 8.53D-08 1.41D-10 123.2 + d= 0,ls=0.0,diis 1 -152.8601103212 -1.89D+02 3.14D-05 2.25D-05 123.4 + d= 0,ls=0.0,diis 2 -152.8601127325 -2.41D-06 1.20D-05 1.08D-06 123.8 + d= 0,ls=0.0,diis 3 -152.8601127420 -9.42D-09 4.04D-06 1.24D-06 124.1 + d= 0,ls=0.0,diis 4 -152.8601128436 -1.02D-07 1.13D-06 9.90D-09 124.4 + d= 0,ls=0.0,diis 5 -152.8601128448 -1.21D-09 4.28D-07 5.82D-10 124.7 + d= 0,ls=0.0,diis 6 -152.8601128449 -6.12D-11 8.53D-08 1.41D-10 125.1 - Total DFT energy = -152.860112844820 - One electron energy = -282.494650535404 - Coulomb energy = 111.694705481442 - Exchange-Corr. energy = -18.599476453609 - Nuclear repulsion energy = 36.539308662751 + Total DFT energy = -152.860112844881 + One electron energy = -282.494650541311 + Coulomb energy = 111.694705484429 + Exchange-Corr. energy = -18.599476453688 + Nuclear repulsion energy = 36.539308665689 Numeric. integr. density = 19.999999999487 Total iterative time = 2.0s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -111606,28 +85617,28 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 284.720217985295 -0.642234121912 0.000000000000 - -0.642234121912 8.253228639283 0.000000000000 - 0.000000000000 0.000000000000 284.578493270081 - - + 284.720217923480 -0.642234189980 0.000000000000 + -0.642234189980 8.253228633943 0.000000000000 + 0.000000000000 0.000000000000 284.578493201719 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06489001 1.52982867 0.00000000 2 H 1.0000 0.81677606 1.89881069 0.00000000 3 H 1.0000 0.05526615 0.57321467 0.00000000 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -111636,26 +85647,26 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.05680361 -1.39527414 0.00000000 2 H 1.0000 -0.41162577 -1.73298201 -0.76363838 3 H 1.0000 -0.41162577 -1.73298201 0.76363838 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -111664,21 +85675,12 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -111686,15 +85688,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -111704,18 +85697,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -111728,25 +85709,19 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -111755,11 +85730,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -111769,13 +85739,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -111784,13 +85748,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -111812,13 +85769,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -111845,17 +85796,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -111867,12 +85813,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -111899,12 +85844,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -111917,10 +85856,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -111936,8 +85871,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -111953,18 +85886,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -112001,37 +85922,18 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -112043,11 +85945,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -112061,18 +85958,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -112083,21 +85968,9 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -112121,12 +85994,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -112136,8 +86003,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -112160,6 +86025,8 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -112169,8 +86036,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -112183,18 +86048,10 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -112202,10 +86059,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -112225,20 +86078,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -112262,20 +86101,12 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -112289,12 +86120,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -112319,16 +86144,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -112341,9 +86156,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -112359,14 +86171,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -112375,15 +86179,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -112436,13 +86231,13 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -112451,11 +86246,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -112474,13 +86264,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -112523,7 +86306,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -112542,14 +86325,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -112562,7 +86345,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -112577,7 +86360,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -112593,35 +86376,35 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 123.4 - Time prior to 1st pass: 123.4 + Time after variat. SCF: 125.2 + Time prior to 1st pass: 125.2 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545392 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264764018 -8.56D+01 1.71D-05 6.20D-06 123.6 - d= 0,ls=0.0,diis 2 -76.4264770842 -6.82D-07 2.86D-06 8.66D-08 123.7 - d= 0,ls=0.0,diis 3 -76.4264770982 -1.40D-08 7.96D-07 2.52D-09 123.8 - d= 0,ls=0.0,diis 4 -76.4264770986 -3.75D-10 1.67D-07 3.32D-10 123.9 + d= 0,ls=0.0,diis 1 -76.4264764018 -8.56D+01 1.71D-05 6.20D-06 125.3 + d= 0,ls=0.0,diis 2 -76.4264770842 -6.82D-07 2.86D-06 8.66D-08 125.4 + d= 0,ls=0.0,diis 3 -76.4264770983 -1.40D-08 7.96D-07 2.52D-09 125.5 + d= 0,ls=0.0,diis 4 -76.4264770987 -3.75D-10 1.67D-07 3.32D-10 125.6 - Total DFT energy = -76.426477098612 - One electron energy = -123.035459071720 - Coulomb energy = 46.735139279900 - Exchange-Corr. energy = -9.292583052545 - Nuclear repulsion energy = 9.166425745753 + Total DFT energy = -76.426477098651 + One electron energy = -123.035459072539 + Coulomb energy = 46.735139280359 + Exchange-Corr. energy = -9.292583052598 + Nuclear repulsion energy = 9.166425746127 Numeric. integr. density = 10.000000013636 - Total iterative time = 0.5s + Total iterative time = 0.4s @@ -112631,38 +86414,14 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 3.713943392671 -0.875704014192 0.000000000000 - -0.875704014192 2.647469783403 0.000000000000 - 0.000000000000 0.000000000000 6.361413176074 - + 3.713943389994 -0.875704015402 0.000000000000 + -0.875704015402 2.647469785551 0.000000000000 + 0.000000000000 0.000000000000 6.361413175545 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -112682,12 +86441,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -112700,16 +86453,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -112734,15 +86477,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -112839,53 +86573,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -113078,25 +86765,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -113126,16 +86794,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -113167,50 +86825,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -113223,8 +86842,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -113250,18 +86867,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -113286,11 +86891,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -113302,14 +86902,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -113322,19 +86914,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -113354,16 +86933,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -113436,24 +87005,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -113478,7 +87034,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Summary of "ao basis" -> "ao basis" (spherical) @@ -113492,7 +87047,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -113511,14 +87066,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -113533,7 +87088,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -113548,7 +87103,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -113564,32 +87119,32 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 124.0 - Time prior to 1st pass: 124.0 + Time after variat. SCF: 125.8 + Time prior to 1st pass: 125.8 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545392 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265912538 -8.56D+01 1.82D-05 7.44D-06 124.4 - d= 0,ls=0.0,diis 2 -76.4265920071 -7.53D-07 5.69D-06 3.11D-07 124.8 - d= 0,ls=0.0,diis 3 -76.4265920096 -2.48D-09 2.18D-06 3.80D-07 125.2 - d= 0,ls=0.0,diis 4 -76.4265920403 -3.07D-08 4.97D-07 1.45D-09 125.6 - d= 0,ls=0.0,diis 5 -76.4265920405 -1.89D-10 9.81D-08 8.28D-11 125.9 + d= 0,ls=0.0,diis 1 -76.4265912538 -8.56D+01 1.82D-05 7.44D-06 126.1 + d= 0,ls=0.0,diis 2 -76.4265920071 -7.53D-07 5.69D-06 3.11D-07 126.6 + d= 0,ls=0.0,diis 3 -76.4265920096 -2.48D-09 2.18D-06 3.80D-07 126.9 + d= 0,ls=0.0,diis 4 -76.4265920403 -3.07D-08 4.97D-07 1.45D-09 127.3 + d= 0,ls=0.0,diis 5 -76.4265920405 -1.90D-10 9.81D-08 8.28D-11 127.7 - Total DFT energy = -76.426592040478 - One electron energy = -123.037240168059 - Coulomb energy = 46.737161168567 - Exchange-Corr. energy = -9.292938786740 - Nuclear repulsion energy = 9.166425745753 + Total DFT energy = -76.426592040517 + One electron energy = -123.037240168690 + Coulomb energy = 46.737161168814 + Exchange-Corr. energy = -9.292938786768 + Nuclear repulsion energy = 9.166425746127 Numeric. integr. density = 10.000000014630 @@ -113603,130 +87158,14 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 3.713943392671 -0.875704014192 0.000000000000 - -0.875704014192 2.647469783403 0.000000000000 - 0.000000000000 0.000000000000 6.361413176074 - + 3.713943389994 -0.875704015402 0.000000000000 + -0.875704015402 2.647469785551 0.000000000000 + 0.000000000000 0.000000000000 6.361413175545 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -113734,12 +87173,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -113751,10 +87184,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -113802,11 +87231,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -113905,14 +87329,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -113990,7 +87406,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -114027,10 +87442,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -114062,12 +87473,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -114080,26 +87485,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -114124,29 +87509,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -114225,12 +87587,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -114254,10 +87610,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -114295,15 +87647,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -114407,22 +87750,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -114464,7 +87791,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -114483,14 +87810,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -114503,7 +87830,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -114518,7 +87845,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -114534,86 +87861,53 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 126.1 - Time prior to 1st pass: 126.1 + Time after variat. SCF: 127.8 + Time prior to 1st pass: 127.8 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545392 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265284701 -8.56D+01 3.60D-05 1.47D-05 126.2 - d= 0,ls=0.0,diis 2 -76.4265299838 -1.51D-06 4.38D-06 2.46D-07 126.3 - d= 0,ls=0.0,diis 3 -76.4265300178 -3.40D-08 2.10D-06 8.00D-09 126.4 - d= 0,ls=0.0,diis 4 -76.4265300194 -1.57D-09 8.20D-07 8.48D-10 126.5 - d= 0,ls=0.0,diis 5 -76.4265300195 -1.35D-10 1.89D-07 3.67D-11 126.6 + d= 0,ls=0.0,diis 1 -76.4265284701 -8.56D+01 3.60D-05 1.47D-05 127.9 + d= 0,ls=0.0,diis 2 -76.4265299838 -1.51D-06 4.38D-06 2.46D-07 128.0 + d= 0,ls=0.0,diis 3 -76.4265300178 -3.40D-08 2.10D-06 8.00D-09 128.1 + d= 0,ls=0.0,diis 4 -76.4265300194 -1.57D-09 8.20D-07 8.48D-10 128.2 + d= 0,ls=0.0,diis 5 -76.4265300195 -1.35D-10 1.89D-07 3.67D-11 128.3 - Total DFT energy = -76.426530019503 - One electron energy = -123.077743738135 - Coulomb energy = 46.756252580969 - Exchange-Corr. energy = -9.295087939322 - Nuclear repulsion energy = 9.190049076984 + Total DFT energy = -76.426530019526 + One electron energy = -123.077743738555 + Coulomb energy = 46.756252580931 + Exchange-Corr. energy = -9.295087939310 + Nuclear repulsion energy = 9.190049077408 Numeric. integr. density = 10.000000014521 - Total iterative time = 0.6s + Total iterative time = 0.5s center of mass -------------- - x = 0.00827584 y = -2.70810714 z = 0.00000000 + x = 0.00827584 y = -2.70810713 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926513939609 -1.011236372530 0.000000000000 - -1.011236372530 5.600147094693 0.000000000000 - 0.000000000000 0.000000000000 2.131707679805 - + 4.926513946588 -1.011236374246 0.000000000000 + -1.011236374246 5.600147087790 0.000000000000 + 0.000000000000 0.000000000000 2.131707678674 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -114653,36 +87947,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -114752,21 +88016,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -114786,12 +88035,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -114805,16 +88048,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -114825,14 +88058,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -114872,12 +88097,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -114888,12 +88107,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -114906,20 +88119,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -114932,21 +88131,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -114959,12 +88143,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -114983,13 +88161,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -114999,7 +88170,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -115030,17 +88201,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -115072,12 +88232,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -115098,10 +88257,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -115123,13 +88278,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -115141,13 +88292,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -115175,20 +88324,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -115215,13 +88350,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -115239,13 +88368,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -115272,12 +88395,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -115302,7 +88419,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -115315,12 +88431,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -115332,6 +88442,7 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -115353,7 +88464,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -115392,24 +88503,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -115434,7 +88533,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -115453,14 +88552,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -115475,7 +88574,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -115490,7 +88589,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -115506,76 +88605,76 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 126.8 - Time prior to 1st pass: 126.8 + Time after variat. SCF: 128.4 + Time prior to 1st pass: 128.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545392 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266386117 -8.56D+01 2.60D-05 1.53D-05 127.2 - d= 0,ls=0.0,diis 2 -76.4266403156 -1.70D-06 1.03D-05 6.65D-07 127.6 - d= 0,ls=0.0,diis 3 -76.4266403306 -1.50D-08 3.36D-06 7.09D-07 128.0 - d= 0,ls=0.0,diis 4 -76.4266403884 -5.77D-08 1.16D-06 7.38D-09 128.3 - d= 0,ls=0.0,diis 5 -76.4266403894 -1.00D-09 4.37D-07 3.55D-10 128.7 - d= 0,ls=0.0,diis 6 -76.4266403894 -5.89D-11 1.01D-07 4.10D-12 129.1 + d= 0,ls=0.0,diis 1 -76.4266386117 -8.56D+01 2.60D-05 1.53D-05 128.8 + d= 0,ls=0.0,diis 2 -76.4266403156 -1.70D-06 1.03D-05 6.65D-07 129.2 + d= 0,ls=0.0,diis 3 -76.4266403307 -1.50D-08 3.36D-06 7.09D-07 129.6 + d= 0,ls=0.0,diis 4 -76.4266403884 -5.77D-08 1.16D-06 7.38D-09 130.0 + d= 0,ls=0.0,diis 5 -76.4266403894 -1.00D-09 4.37D-07 3.55D-10 130.4 + d= 0,ls=0.0,diis 6 -76.4266403895 -5.88D-11 1.01D-07 4.10D-12 130.8 - Total DFT energy = -76.426640389433 - One electron energy = -123.079254538563 - Coulomb energy = 46.757976516878 - Exchange-Corr. energy = -9.295411444732 - Nuclear repulsion energy = 9.190049076984 + Total DFT energy = -76.426640389457 + One electron energy = -123.079254539303 + Coulomb energy = 46.757976517202 + Exchange-Corr. energy = -9.295411444764 + Nuclear repulsion energy = 9.190049077408 - Numeric. integr. density = 10.000000015118 + Numeric. integr. density = 10.000000015117 - Total iterative time = 2.4s + Total iterative time = 2.3s center of mass -------------- - x = 0.00827584 y = -2.70810714 z = 0.00000000 + x = 0.00827584 y = -2.70810713 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926513939609 -1.011236372530 0.000000000000 - -1.011236372530 5.600147094693 0.000000000000 - 0.000000000000 0.000000000000 2.131707679805 + 4.926513946588 -1.011236374246 0.000000000000 + -1.011236374246 5.600147087790 0.000000000000 + 0.000000000000 0.000000000000 2.131707678674 - BSSE error = 0.000225311796 - Supermolecular energy = -152.860112844820 - Corrected energy = -152.859887533024 + BSSE error = 0.000114941866 + Supermolecular energy = -152.860112844881 + Corrected energy = -152.859997903015 Line search: - step= 1.00 grad=-8.3D-08 hess= 2.5D-08 energy= -152.859888 mode=accept - new step= 1.00 predicted energy= -152.859888 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + step= 1.00 grad=-8.3D-08 hess= 1.7D-07 energy= -152.859998 mode=accept + new step= 1.00 predicted energy= -152.859998 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 3 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06489001 1.52982867 0.00000000 @@ -115584,57 +88683,45 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 8.0000 0.05680361 -1.39527414 0.00000000 5 H 1.0000 -0.41162577 -1.73298201 -0.76363838 6 H 1.0000 -0.41162577 -1.73298201 0.76363838 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5393086628 + + Effective nuclear repulsion energy (a.u.) 36.5393086657 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0300476264 0.1558977815 0.0000000000 - + -0.0300476342 0.1558978000 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -115670,6 +88757,7 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -115706,7 +88794,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -115750,24 +88837,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -115780,11 +88849,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -115815,18 +88879,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -115838,19 +88890,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -115864,12 +88903,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -115899,41 +88932,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -115945,8 +88948,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -115966,18 +88967,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -115996,21 +88985,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -116020,10 +88999,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -116042,12 +89017,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -116060,18 +89029,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -116089,8 +89046,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -116098,12 +89053,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -116122,30 +89071,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -116170,12 +89095,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -116188,18 +89107,10 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -116220,12 +89131,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -116237,10 +89142,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -116260,12 +89161,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -116338,12 +89233,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -116380,18 +89269,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -116404,12 +89281,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -116419,7 +89290,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -116477,12 +89348,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -116501,14 +89372,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -116521,7 +89392,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -116536,7 +89407,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -116552,59 +89423,59 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 129.4 - Time prior to 1st pass: 129.4 + + Time after variat. SCF: 131.1 + Time prior to 1st pass: 131.1 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545392 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601128448 -1.89D+02 5.08D-08 5.21D-12 129.7 - d= 0,ls=0.0,diis 2 -152.8601128448 -6.91D-12 1.13D-08 6.23D-12 130.1 + d= 0,ls=0.0,diis 1 -152.8601128449 -1.89D+02 5.08D-08 5.21D-12 131.4 + d= 0,ls=0.0,diis 2 -152.8601128449 2.64D-12 1.13D-08 6.23D-12 131.7 - Total DFT energy = -152.860112844834 - One electron energy = -282.494625543879 - Coulomb energy = 111.694677079885 - Exchange-Corr. energy = -18.599473043591 - Nuclear repulsion energy = 36.539308662751 + Total DFT energy = -152.860112844894 + One electron energy = -282.494625549782 + Coulomb energy = 111.694677082867 + Exchange-Corr. energy = -18.599473043669 + Nuclear repulsion energy = 36.539308665689 Numeric. integr. density = 19.999999999487 Total iterative time = 0.7s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -116612,9 +89483,9 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 284.720217985295 -0.642234121912 0.000000000000 - -0.642234121912 8.253228639283 0.000000000000 - 0.000000000000 0.000000000000 284.578493270081 + 284.720217923480 -0.642234189980 0.000000000000 + -0.642234189980 8.253228633943 0.000000000000 + 0.000000000000 0.000000000000 284.578493201719 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -116635,16 +89506,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -116676,21 +89537,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -116715,12 +89561,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -116756,14 +89596,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -116792,19 +89624,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -116853,8 +89672,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -116868,13 +89685,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -116899,19 +89709,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -116923,10 +89720,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -116940,11 +89733,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -116963,23 +89751,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -116995,7 +89766,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -117005,12 +89775,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -117041,46 +89805,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -117099,12 +89829,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -117123,21 +89847,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -117162,12 +89871,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -117183,7 +89886,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -117198,22 +89901,10 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -117228,33 +89919,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - -0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -117285,15 +89955,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -117318,12 +89979,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -117382,6 +90037,7 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -117394,7 +90050,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -117426,12 +90081,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -117450,12 +90099,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -117474,14 +90117,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -117494,7 +90137,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -117509,7 +90152,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -117518,12 +90161,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -117541,33 +90184,33 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.107343 -2.636686 0.000000 0.000031 -0.000057 0.000000 5 H -0.777860 -3.274861 -1.443067 -0.000015 -0.000023 0.000012 6 H -0.777860 -3.274861 1.443067 -0.000015 -0.000023 -0.000012 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06489001 1.52982867 0.00000000 2 H 1.0000 0.81677606 1.89881069 0.00000000 3 H 1.0000 0.05526615 0.57321467 0.00000000 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -117576,26 +90219,26 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.05680361 -1.39527414 0.00000000 2 H 1.0000 -0.41162577 -1.73298201 -0.76363838 3 H 1.0000 -0.41162577 -1.73298201 0.76363838 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -117604,24 +90247,12 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -117632,32 +90263,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -117665,11 +90270,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -117684,13 +90284,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -117708,10 +90301,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -117719,12 +90308,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -117745,27 +90328,16 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -117784,10 +90356,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -117800,14 +90368,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -117823,21 +90383,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -117846,10 +90391,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -117881,18 +90422,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -117905,18 +90434,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -117926,19 +90443,15 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -117987,19 +90500,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -118017,24 +90517,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -118079,12 +90566,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -118106,13 +90593,13 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -118139,12 +90626,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -118157,22 +90638,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -118188,7 +90659,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -118200,7 +90671,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -118214,8 +90685,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -118226,7 +90695,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -118252,47 +90720,24 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -118313,9 +90758,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -118331,7 +90773,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -118363,9 +90805,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -118391,29 +90830,17 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -118421,18 +90848,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -118463,7 +90878,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -118482,14 +90897,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -118502,7 +90917,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -118517,7 +90932,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -118533,33 +90948,33 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 131.7 - Time prior to 1st pass: 131.7 + Time after variat. SCF: 133.4 + Time prior to 1st pass: 133.4 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545392 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054804 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770986 -8.56D+01 7.41D-08 6.39D-11 131.8 - d= 0,ls=0.0,diis 2 -76.4264770986 2.50D-12 4.11D-08 1.01D-10 131.9 + d= 0,ls=0.0,diis 1 -76.4264770987 -8.56D+01 7.41D-08 6.39D-11 133.5 + d= 0,ls=0.0,diis 2 -76.4264770987 3.33D-12 4.11D-08 1.01D-10 133.6 - Total DFT energy = -76.426477098638 - One electron energy = -123.035461576758 - Coulomb energy = 46.735142143423 - Exchange-Corr. energy = -9.292583411058 - Nuclear repulsion energy = 9.166425745753 + Total DFT energy = -76.426477098677 + One electron energy = -123.035461577556 + Coulomb energy = 46.735142143860 + Exchange-Corr. energy = -9.292583411108 + Nuclear repulsion energy = 9.166425746127 Numeric. integr. density = 10.000000013636 - Total iterative time = 0.3s + Total iterative time = 0.2s @@ -118569,9 +90984,9 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 3.713943392671 -0.875704014192 0.000000000000 - -0.875704014192 2.647469783403 0.000000000000 - 0.000000000000 0.000000000000 6.361413176074 + 3.713943389994 -0.875704015402 0.000000000000 + -0.875704015402 2.647469785551 0.000000000000 + 0.000000000000 0.000000000000 6.361413175545 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -118582,68 +90997,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -118728,16 +91081,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -118747,12 +91090,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -118861,12 +91198,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -118963,16 +91294,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -119098,14 +91419,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -119269,17 +91582,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -119298,121 +91600,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -119431,14 +91618,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -119451,7 +91638,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -119466,7 +91653,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -119475,12 +91662,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -119494,31 +91681,19 @@ m value: 0 standard basis set name: "aug-pc-2" 1 O -0.122624 2.890957 0.000000 0.000413 0.007890 -0.000000 2 H 1.543483 3.588232 0.000000 -0.001005 0.000011 -0.000000 3 H 0.104438 1.083219 0.000000 0.000592 -0.007901 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.07 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.07 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -119526,24 +91701,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -119556,24 +91719,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -119634,12 +91785,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -119658,12 +91803,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -119742,12 +91881,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -119760,12 +91893,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -119805,14 +91932,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -119820,27 +91939,11 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -119862,12 +91965,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -119880,12 +91977,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -119934,12 +92025,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -119952,12 +92037,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -119970,12 +92049,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -120054,12 +92127,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -120084,12 +92151,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -120108,12 +92169,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -120150,12 +92205,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -120168,22 +92217,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -120195,8 +92234,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -120210,17 +92247,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -120244,7 +92270,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -120264,89 +92289,23 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Summary of "ao basis" -> "ao basis" (spherical) @@ -120360,7 +92319,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -120379,14 +92338,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -120401,7 +92360,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -120416,7 +92375,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -120432,29 +92391,29 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 132.4 - Time prior to 1st pass: 132.4 + Time after variat. SCF: 134.1 + Time prior to 1st pass: 134.2 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545392 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265920405 -8.56D+01 2.49D-08 5.08D-13 132.8 - d= 0,ls=0.0,diis 2 -76.4265920405 -1.99D-13 6.72D-09 5.25D-14 133.2 + d= 0,ls=0.0,diis 1 -76.4265920405 -8.56D+01 2.49D-08 5.08D-13 134.5 + d= 0,ls=0.0,diis 2 -76.4265920405 4.26D-14 6.72D-09 5.25D-14 134.9 - Total DFT energy = -76.426592040487 - One electron energy = -123.037242185911 - Coulomb energy = 46.737163534525 - Exchange-Corr. energy = -9.292939134854 - Nuclear repulsion energy = 9.166425745753 + Total DFT energy = -76.426592040525 + One electron energy = -123.037242186542 + Coulomb energy = 46.737163534772 + Exchange-Corr. energy = -9.292939134883 + Nuclear repulsion energy = 9.166425746127 Numeric. integr. density = 10.000000014630 @@ -120468,9 +92427,9 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 3.713943392671 -0.875704014192 0.000000000000 - -0.875704014192 2.647469783403 0.000000000000 - 0.000000000000 0.000000000000 6.361413176074 + 3.713943389994 -0.875704015402 0.000000000000 + -0.875704015402 2.647469785551 0.000000000000 + 0.000000000000 0.000000000000 6.361413175545 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -120480,9 +92439,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -120495,15 +92451,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -120514,23 +92461,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -120544,24 +92479,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -120580,11 +92503,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -120596,29 +92514,10 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -120640,17 +92539,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -120699,16 +92587,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -120720,15 +92598,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -120754,44 +92623,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -120808,9 +92645,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -120818,13 +92652,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -120838,23 +92665,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -120874,12 +92689,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -120895,7 +92704,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -120928,12 +92737,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -120946,12 +92749,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -120994,6 +92791,7 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -121009,25 +92807,18 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -121090,23 +92881,10 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -121115,12 +92893,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -121136,7 +92908,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -121167,24 +92939,12 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -121210,10 +92970,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -121269,13 +93025,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -121288,30 +93037,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -121330,14 +93061,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -121352,7 +93083,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -121367,7 +93098,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -121376,12 +93107,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -121398,148 +93129,19 @@ m value: 0 standard basis set name: "aug-pc-2" 4 bqO 0.107343 -2.636686 0.000000 -0.000004 -0.000053 0.000000 5 bqH -0.777860 -3.274861 -1.443067 0.000000 -0.000004 0.000001 6 bqH -0.777860 -3.274861 1.443067 0.000000 -0.000004 -0.000001 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.77 | + | CPU | 0.01 | 0.92 | ---------------------------------------- - | WALL | 0.01 | 0.77 | + | WALL | 0.01 | 0.92 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -121559,12 +93161,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -121600,7 +93196,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -121609,10 +93204,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -121625,14 +93216,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -121711,14 +93294,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -121772,13 +93347,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -121797,12 +93365,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -121815,11 +93377,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -121886,12 +93443,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -121922,12 +93473,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -121970,18 +93515,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -122012,16 +93545,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -122124,12 +93647,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -122189,8 +93706,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -122204,13 +93719,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -122246,11 +93754,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Summary of "ao basis" -> "ao basis" (spherical) @@ -122264,7 +93767,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -122283,14 +93786,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -122303,7 +93806,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -122318,7 +93821,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -122334,29 +93837,29 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 134.9 - Time prior to 1st pass: 134.9 + Time after variat. SCF: 136.9 + Time prior to 1st pass: 136.9 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545392 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265300195 -8.56D+01 7.78D-08 2.76D-11 135.1 - d= 0,ls=0.0,diis 2 -76.4265300195 8.38D-13 2.83D-08 4.39D-11 135.2 + d= 0,ls=0.0,diis 1 -76.4265300195 -8.56D+01 7.78D-08 2.76D-11 137.0 + d= 0,ls=0.0,diis 2 -76.4265300195 6.11D-13 2.83D-08 4.39D-11 137.1 - Total DFT energy = -76.426530019507 - One electron energy = -123.077747281801 - Coulomb energy = 46.756256615477 - Exchange-Corr. energy = -9.295088430167 - Nuclear repulsion energy = 9.190049076984 + Total DFT energy = -76.426530019529 + One electron energy = -123.077747282463 + Coulomb energy = 46.756256615714 + Exchange-Corr. energy = -9.295088430189 + Nuclear repulsion energy = 9.190049077408 Numeric. integr. density = 10.000000014521 @@ -122366,13 +93869,13 @@ m value: 0 standard basis set name: "aug-pc-2" center of mass -------------- - x = 0.00827584 y = -2.70810714 z = 0.00000000 + x = 0.00827584 y = -2.70810713 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926513939609 -1.011236372530 0.000000000000 - -1.011236372530 5.600147094693 0.000000000000 - 0.000000000000 0.000000000000 2.131707679805 + 4.926513946588 -1.011236374246 0.000000000000 + -1.011236374246 5.600147087790 0.000000000000 + 0.000000000000 0.000000000000 2.131707678674 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -122395,8 +93898,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -122416,14 +93917,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -122448,21 +93941,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -122478,17 +93961,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -122501,16 +93973,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -122540,19 +94002,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -122572,12 +94021,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -122716,28 +94159,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -122750,17 +94177,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -122803,12 +94219,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -122838,15 +94248,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -122872,12 +94273,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -122908,7 +94303,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -122927,19 +94321,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -122981,16 +94368,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -123016,12 +94393,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -123064,42 +94435,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -123154,66 +94489,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -123232,14 +94507,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -123252,7 +94527,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -123267,7 +94542,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -123276,12 +94551,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -123295,31 +94570,19 @@ m value: 0 standard basis set name: "aug-pc-2" 1 O 0.107343 -2.636686 0.000000 0.000195 0.000141 0.000000 2 H -0.777860 -3.274861 -1.443067 -0.000097 -0.000070 -0.001202 3 H -0.777860 -3.274861 1.443067 -0.000097 -0.000070 0.001202 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.07 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.07 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -123345,10 +94608,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -123360,10 +94619,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -123376,10 +94631,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -123405,12 +94656,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -123435,12 +94680,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -123459,8 +94698,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -123473,17 +94710,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -123495,17 +94721,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -123525,18 +94740,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -123567,21 +94770,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -123594,9 +94782,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -123611,12 +94796,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -123627,39 +94806,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -123677,23 +94829,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -123719,12 +94854,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -123779,18 +94908,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -123836,11 +94953,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -123855,12 +94968,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -123879,12 +94986,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -123915,12 +95016,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -123933,13 +95028,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -124034,7 +95122,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -124059,15 +95146,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -124087,25 +95165,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -124119,18 +95178,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -124161,7 +95208,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -124180,14 +95227,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -124202,7 +95249,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -124217,7 +95264,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -124233,31 +95280,31 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 135.7 - Time prior to 1st pass: 135.7 + Time after variat. SCF: 137.6 + Time prior to 1st pass: 137.6 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545392 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266403894 -8.56D+01 1.14D-08 1.03D-13 136.1 - d= 0,ls=0.0,diis 2 -76.4266403894 -1.42D-14 4.17D-09 1.11D-14 136.5 + d= 0,ls=0.0,diis 1 -76.4266403895 -8.56D+01 1.14D-08 1.03D-13 138.0 + d= 0,ls=0.0,diis 2 -76.4266403895 -1.14D-13 4.17D-09 1.11D-14 138.4 - Total DFT energy = -76.426640389435 - One electron energy = -123.079255049549 - Coulomb energy = 46.757977085239 - Exchange-Corr. energy = -9.295411502110 - Nuclear repulsion energy = 9.190049076984 + Total DFT energy = -76.426640389458 + One electron energy = -123.079255050289 + Coulomb energy = 46.757977085565 + Exchange-Corr. energy = -9.295411502142 + Nuclear repulsion energy = 9.190049077408 - Numeric. integr. density = 10.000000015118 + Numeric. integr. density = 10.000000015117 Total iterative time = 0.8s @@ -124265,13 +95312,13 @@ m value: 0 standard basis set name: "aug-pc-2" center of mass -------------- - x = 0.00827584 y = -2.70810714 z = 0.00000000 + x = 0.00827584 y = -2.70810713 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926513939609 -1.011236372530 0.000000000000 - -1.011236372530 5.600147094693 0.000000000000 - 0.000000000000 0.000000000000 2.131707679805 + 4.926513946588 -1.011236374246 0.000000000000 + -1.011236374246 5.600147087790 0.000000000000 + 0.000000000000 0.000000000000 2.131707678674 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -124297,11 +95344,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -124325,9 +95367,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -124341,16 +95380,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -124363,12 +95392,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -124388,18 +95411,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -124411,15 +95422,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -124432,14 +95434,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -124453,11 +95447,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -124486,14 +95475,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -124513,12 +95494,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -124537,12 +95512,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -124558,18 +95527,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -124585,12 +95542,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -124600,7 +95551,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -124630,13 +95581,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -124646,11 +95593,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -124662,10 +95607,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -124685,24 +95626,10 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -124717,11 +95644,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -124745,9 +95667,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -124765,9 +95684,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -124782,16 +95698,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -124809,7 +95715,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -124829,9 +95734,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -124844,13 +95746,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -124875,12 +95770,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -124893,12 +95782,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -124923,12 +95806,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -124940,16 +95817,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -124975,24 +95842,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -125005,12 +95860,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -125023,14 +95872,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -125046,11 +95887,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -125065,16 +95902,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -125086,14 +95913,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -125112,7 +95931,7 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + General Information ------------------- SCF calculation type: DFT @@ -125131,14 +95950,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -125153,7 +95972,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -125168,7 +95987,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -125177,12 +95996,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -125199,13 +96018,13 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.107343 -2.636686 0.000000 0.000185 0.000139 0.000000 5 H -0.777860 -3.274861 -1.443067 -0.000096 -0.000090 -0.001194 6 H -0.777860 -3.274861 1.443067 -0.000096 -0.000090 0.001194 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.78 | + | CPU | 0.01 | 0.94 | ---------------------------------------- - | WALL | 0.01 | 0.79 | + | WALL | 0.01 | 0.94 | ---------------------------------------- @@ -125219,18 +96038,18 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.107343 -2.636686 0.000000 0.000045 -0.000002 0.000000 5 H -0.777860 -3.274861 -1.443067 -0.000017 0.000001 0.000003 6 H -0.777860 -3.274861 1.443067 -0.000017 0.000001 -0.000003 - - - BSSE error = 0.000225311777 - Supermolecular energy = -152.860112844834 - Corrected energy = -152.859887533056 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000114941848 + Supermolecular energy = -152.860112844894 + Corrected energy = -152.859997903046 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -152.85988753 -5.8D-08 0.00002 0.00001 0.00134 0.00275 138.3 +@ 3 -152.85999790 9.1D-08 0.00002 0.00001 0.00134 0.00275 140.3 ok @@ -125239,7 +96058,7 @@ m value: 0 standard basis set name: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95576 0.00001 @@ -125255,38 +96074,26 @@ m value: 0 standard basis set name: "aug-pc-2" 11 Torsion 1 3 4 5 58.45994 -0.00001 12 Torsion 1 3 4 6 -58.45994 0.00001 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -125330,18 +96137,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -125414,12 +96209,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -125441,12 +96230,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -125474,23 +96257,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -125509,19 +96281,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -125558,41 +96317,17 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -125606,12 +96341,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -125624,40 +96353,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -125670,26 +96371,15 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -125705,19 +96395,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -125735,13 +96412,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -125756,10 +96431,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -125772,26 +96443,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -125801,7 +96458,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -125828,12 +96485,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -125870,12 +96521,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -125894,12 +96539,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -125912,18 +96551,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -125948,22 +96575,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -125988,16 +96599,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -126063,14 +96664,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -126083,8 +96676,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -126129,12 +96720,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -126153,14 +96744,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -126173,7 +96764,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -126188,7 +96779,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -126204,62 +96795,62 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 138.5 - Time prior to 1st pass: 138.5 + + Time after variat. SCF: 140.5 + Time prior to 1st pass: 140.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545392 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601123950 -1.89D+02 1.20D-05 3.78D-06 138.8 - d= 0,ls=0.0,diis 2 -152.8601127867 -3.92D-07 5.22D-06 1.92D-07 139.2 - d= 0,ls=0.0,diis 3 -152.8601127881 -1.39D-09 1.82D-06 2.22D-07 139.5 - d= 0,ls=0.0,diis 4 -152.8601128062 -1.81D-08 4.86D-07 1.57D-09 139.8 - d= 0,ls=0.0,diis 5 -152.8601128064 -2.04D-10 1.76D-07 1.31D-10 140.1 + d= 0,ls=0.0,diis 1 -152.8601123950 -1.89D+02 1.20D-05 3.78D-06 140.8 + d= 0,ls=0.0,diis 2 -152.8601127867 -3.92D-07 5.22D-06 1.92D-07 141.2 + d= 0,ls=0.0,diis 3 -152.8601127881 -1.39D-09 1.82D-06 2.22D-07 141.5 + d= 0,ls=0.0,diis 4 -152.8601128062 -1.81D-08 4.86D-07 1.57D-09 141.8 + d= 0,ls=0.0,diis 5 -152.8601128064 -2.04D-10 1.76D-07 1.31D-10 142.2 - Total DFT energy = -152.860112806405 - One electron energy = -282.494837503460 - Coulomb energy = 111.694861820212 - Exchange-Corr. energy = -18.599486914820 - Nuclear repulsion energy = 36.539349791664 + Total DFT energy = -152.860112806442 + One electron energy = -282.494837504768 + Coulomb energy = 111.694861820966 + Exchange-Corr. energy = -18.599486914680 + Nuclear repulsion energy = 36.539349792041 Numeric. integr. density = 19.999999998711 Total iterative time = 1.7s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -126267,28 +96858,28 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 284.724015018245 -0.690221527393 0.000000000000 - -0.690221527393 8.249423141164 0.000000000000 - 0.000000000000 0.000000000000 284.578411780704 - - + 284.724014970157 -0.690221585323 0.000000000000 + -0.690221585323 8.249423138125 0.000000000000 + 0.000000000000 0.000000000000 284.578411725384 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06478911 1.53016541 0.00000000 2 H 1.0000 0.81702790 1.89877669 0.00000000 3 H 1.0000 0.05497299 0.57350698 0.00000000 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -126297,26 +96888,26 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.05632168 -1.39486102 0.00000000 2 H 1.0000 -0.41141459 -1.73348609 -0.76364170 3 H 1.0000 -0.41141459 -1.73348609 0.76364170 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -126325,138 +96916,12 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -126493,10 +96958,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -126508,7 +96969,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -126540,16 +97000,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -126663,17 +97113,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -126706,12 +97145,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -126748,10 +97181,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -126776,43 +97205,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -126830,8 +97222,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -126839,12 +97229,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -126923,14 +97307,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -126984,9 +97360,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -127133,16 +97506,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -127184,7 +97547,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -127203,14 +97566,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -127223,7 +97586,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -127238,7 +97601,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -127254,34 +97617,34 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 140.3 - Time prior to 1st pass: 140.3 + Time after variat. SCF: 142.4 + Time prior to 1st pass: 142.4 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545382 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054804 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264771337 -8.56D+01 3.96D-06 3.35D-07 140.5 - d= 0,ls=0.0,diis 2 -76.4264771705 -3.68D-08 6.68D-07 4.71D-09 140.6 - d= 0,ls=0.0,diis 3 -76.4264771713 -7.54D-10 1.92D-07 2.39D-10 140.7 + d= 0,ls=0.0,diis 1 -76.4264771337 -8.56D+01 3.96D-06 3.35D-07 142.5 + d= 0,ls=0.0,diis 2 -76.4264771706 -3.68D-08 6.68D-07 4.71D-09 142.6 + d= 0,ls=0.0,diis 3 -76.4264771713 -7.53D-10 1.92D-07 2.39D-10 142.7 - Total DFT energy = -76.426477171270 - One electron energy = -123.035493480394 - Coulomb energy = 46.735129743322 - Exchange-Corr. energy = -9.292581939906 - Nuclear repulsion energy = 9.166468505708 + Total DFT energy = -76.426477171327 + One electron energy = -123.035493480255 + Coulomb energy = 46.735129743326 + Exchange-Corr. energy = -9.292581939907 + Nuclear repulsion energy = 9.166468505509 Numeric. integr. density = 10.000000013631 - Total iterative time = 0.4s + Total iterative time = 0.3s @@ -127291,26 +97654,14 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 3.713166856670 -0.876120346437 0.000000000000 - -0.876120346437 2.648185562732 0.000000000000 - 0.000000000000 0.000000000000 6.361352419402 - + 3.713166856227 -0.876120346848 0.000000000000 + -0.876120346848 2.648185563457 0.000000000000 + 0.000000000000 0.000000000000 6.361352419684 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -127330,12 +97681,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -127348,18 +97693,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -127372,19 +97705,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -127397,9 +97717,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -127413,14 +97730,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -127432,22 +97741,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -127458,8 +97751,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -127511,7 +97802,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -127519,33 +97809,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -127558,11 +97821,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -127581,30 +97839,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -127664,38 +97904,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -127721,16 +97929,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -127748,8 +97946,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -127762,9 +97958,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -127811,7 +98004,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -127879,8 +98072,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -127899,14 +98090,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -127930,16 +98113,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -127989,17 +98162,11 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -128011,11 +98178,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -128028,9 +98190,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -128050,12 +98209,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -128074,12 +98227,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -128122,18 +98269,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -128152,7 +98287,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -128171,14 +98306,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -128193,7 +98328,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -128208,7 +98343,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -128224,34 +98359,34 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 140.8 - Time prior to 1st pass: 140.8 + Time after variat. SCF: 142.8 + Time prior to 1st pass: 142.8 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545382 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265920673 -8.56D+01 6.72D-06 4.52D-07 141.2 - d= 0,ls=0.0,diis 2 -76.4265921121 -4.48D-08 1.63D-06 2.53D-08 141.6 - d= 0,ls=0.0,diis 3 -76.4265921120 7.18D-11 6.13D-07 3.16D-08 141.9 + d= 0,ls=0.0,diis 1 -76.4265920673 -8.56D+01 6.72D-06 4.52D-07 143.2 + d= 0,ls=0.0,diis 2 -76.4265921121 -4.48D-08 1.63D-06 2.53D-08 143.6 + d= 0,ls=0.0,diis 3 -76.4265921121 7.17D-11 6.13D-07 3.16D-08 144.0 - Total DFT energy = -76.426592112008 - One electron energy = -123.036948314473 - Coulomb energy = 46.736780047769 - Exchange-Corr. energy = -9.292892351012 - Nuclear repulsion energy = 9.166468505708 + Total DFT energy = -76.426592112068 + One electron energy = -123.036948314789 + Coulomb energy = 46.736780048288 + Exchange-Corr. energy = -9.292892351076 + Nuclear repulsion energy = 9.166468505509 Numeric. integr. density = 10.000000014633 - Total iterative time = 1.1s + Total iterative time = 1.2s @@ -128261,22 +98396,14 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 3.713166856670 -0.876120346437 0.000000000000 - -0.876120346437 2.648185562732 0.000000000000 - 0.000000000000 0.000000000000 6.361352419402 - + 3.713166856227 -0.876120346848 0.000000000000 + -0.876120346848 2.648185563457 0.000000000000 + 0.000000000000 0.000000000000 6.361352419684 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -128308,28 +98435,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -128486,107 +98591,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -128640,10 +98644,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -128669,12 +98669,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -128695,22 +98689,10 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -128735,12 +98717,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -128764,8 +98740,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -128773,13 +98747,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -128804,12 +98771,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -128822,27 +98783,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -128867,33 +98813,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -128930,14 +98855,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -129028,12 +98945,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -129069,10 +98980,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -129122,7 +99029,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -129141,14 +99048,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -129161,7 +99068,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -129176,7 +99083,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -129192,35 +99099,35 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 142.1 - Time prior to 1st pass: 142.1 + Time after variat. SCF: 144.1 + Time prior to 1st pass: 144.1 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545382 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265296644 -8.56D+01 1.71D-05 3.33D-06 142.2 - d= 0,ls=0.0,diis 2 -76.4265300072 -3.43D-07 2.09D-06 5.58D-08 142.3 - d= 0,ls=0.0,diis 3 -76.4265300149 -7.69D-09 1.00D-06 2.10D-09 142.4 - d= 0,ls=0.0,diis 4 -76.4265300152 -3.54D-10 3.31D-07 4.69D-10 142.5 + d= 0,ls=0.0,diis 1 -76.4265296644 -8.56D+01 1.71D-05 3.33D-06 144.2 + d= 0,ls=0.0,diis 2 -76.4265300071 -3.43D-07 2.09D-06 5.58D-08 144.3 + d= 0,ls=0.0,diis 3 -76.4265300148 -7.69D-09 1.00D-06 2.10D-09 144.5 + d= 0,ls=0.0,diis 4 -76.4265300152 -3.54D-10 3.31D-07 4.69D-10 144.6 - Total DFT energy = -76.426530015205 - One electron energy = -123.077971418624 - Coulomb energy = 46.756384112570 - Exchange-Corr. energy = -9.295103427779 - Nuclear repulsion energy = 9.190160718629 + Total DFT energy = -76.426530015181 + One electron energy = -123.077971415872 + Coulomb energy = 46.756384110795 + Exchange-Corr. energy = -9.295103427559 + Nuclear repulsion energy = 9.190160717454 Numeric. integr. density = 10.000000014539 - Total iterative time = 0.5s + Total iterative time = 0.4s @@ -129230,32 +99137,14 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 4.930515932408 -1.012482535911 0.000000000000 - -1.012482535911 5.596035766842 0.000000000000 - 0.000000000000 0.000000000000 2.131525320545 - + 4.930515939460 -1.012482537388 0.000000000000 + -1.012482537388 5.596035763563 0.000000000000 + 0.000000000000 0.000000000000 2.131525320125 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -129303,6 +99192,7 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -129328,12 +99218,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -129356,6 +99240,7 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -129381,13 +99266,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -129423,15 +99301,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -129445,12 +99314,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -129484,36 +99347,15 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -129526,13 +99368,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -129548,7 +99383,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -129566,7 +99401,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -129584,13 +99419,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -129599,14 +99428,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -129616,14 +99437,10 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -129638,11 +99455,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -129655,15 +99470,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -129675,13 +99481,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -129698,7 +99497,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -129710,8 +99509,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -129720,13 +99517,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -129739,9 +99529,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -129755,12 +99542,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -129775,18 +99556,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -129821,34 +99590,22 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -129863,7 +99620,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -129876,17 +99632,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -129896,13 +99641,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -129915,12 +99656,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -129930,8 +99665,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -129941,15 +99674,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -129962,13 +99686,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -129993,18 +99710,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -130014,12 +99719,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -130027,15 +99727,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -130049,12 +99740,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -130067,12 +99752,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -130091,7 +99770,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -130110,14 +99789,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -130132,7 +99811,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -130147,7 +99826,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -130163,32 +99842,32 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 142.6 - Time prior to 1st pass: 142.7 + Time after variat. SCF: 144.7 + Time prior to 1st pass: 144.7 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545382 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266399437 -8.56D+01 1.15D-05 3.37D-06 143.1 - d= 0,ls=0.0,diis 2 -76.4266402977 -3.54D-07 4.88D-06 1.50D-07 143.4 - d= 0,ls=0.0,diis 3 -76.4266403004 -2.64D-09 1.62D-06 1.65D-07 143.8 - d= 0,ls=0.0,diis 4 -76.4266403138 -1.34D-08 5.38D-07 1.44D-09 144.2 - d= 0,ls=0.0,diis 5 -76.4266403140 -2.04D-10 2.00D-07 7.50D-11 144.5 + d= 0,ls=0.0,diis 1 -76.4266399437 -8.56D+01 1.15D-05 3.37D-06 145.1 + d= 0,ls=0.0,diis 2 -76.4266402977 -3.54D-07 4.88D-06 1.50D-07 145.5 + d= 0,ls=0.0,diis 3 -76.4266403004 -2.64D-09 1.62D-06 1.65D-07 145.8 + d= 0,ls=0.0,diis 4 -76.4266403138 -1.34D-08 5.38D-07 1.44D-09 146.2 + d= 0,ls=0.0,diis 5 -76.4266403140 -2.04D-10 2.00D-07 7.50D-11 146.6 - Total DFT energy = -76.426640313982 - One electron energy = -123.079457152978 - Coulomb energy = 46.758079494452 - Exchange-Corr. energy = -9.295423374085 - Nuclear repulsion energy = 9.190160718629 + Total DFT energy = -76.426640313959 + One electron energy = -123.079457150878 + Coulomb energy = 46.758079493419 + Exchange-Corr. energy = -9.295423373954 + Nuclear repulsion energy = 9.190160717454 Numeric. integr. density = 10.000000015144 @@ -130202,36 +99881,36 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 4.930515932408 -1.012482535911 0.000000000000 - -1.012482535911 5.596035766842 0.000000000000 - 0.000000000000 0.000000000000 2.131525320545 + 4.930515939460 -1.012482537388 0.000000000000 + -1.012482537388 5.596035763563 0.000000000000 + 0.000000000000 0.000000000000 2.131525320125 - BSSE error = 0.000225239515 - Supermolecular energy = -152.860112806405 - Corrected energy = -152.859887566889 + BSSE error = 0.000114940741 + Supermolecular energy = -152.860112806442 + Corrected energy = -152.859997865701 Line search: - step= 1.00 grad=-3.8D-08 hess= 3.9D-09 energy= -152.859888 mode=accept - new step= 1.00 predicted energy= -152.859888 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + step= 1.00 grad=-3.8D-08 hess= 7.5D-08 energy= -152.859998 mode=accept + new step= 1.00 predicted energy= -152.859998 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 4 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06478911 1.53016541 0.00000000 @@ -130240,69 +99919,45 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 8.0000 0.05632168 -1.39486102 0.00000000 5 H 1.0000 -0.41141459 -1.73348609 -0.76364170 6 H 1.0000 -0.41141459 -1.73348609 0.76364170 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5393497917 + + Effective nuclear repulsion energy (a.u.) 36.5393497920 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0350879325 0.1658170444 0.0000000000 - + -0.0350879391 0.1658170570 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -130316,24 +99971,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -130364,82 +100001,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -130452,16 +100013,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -130473,34 +100024,18 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -130532,8 +100067,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -130541,10 +100074,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -130562,18 +100091,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -130585,18 +100102,12 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -130844,17 +100355,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -130879,12 +100379,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -130896,13 +100390,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -130928,24 +100415,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -131018,12 +100487,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -131090,18 +100553,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -131133,12 +100584,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -131157,14 +100608,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -131177,7 +100628,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -131192,7 +100643,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -131208,59 +100659,59 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 144.8 - Time prior to 1st pass: 144.8 + + Time after variat. SCF: 146.9 + Time prior to 1st pass: 146.9 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545382 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601128064 -1.89D+02 6.31D-08 3.56D-11 145.2 - d= 0,ls=0.0,diis 2 -152.8601128064 -4.15D-11 2.68D-08 5.13D-11 145.5 + d= 0,ls=0.0,diis 1 -152.8601128064 -1.89D+02 6.31D-08 3.56D-11 147.2 + d= 0,ls=0.0,diis 2 -152.8601128065 -5.41D-11 2.67D-08 5.13D-11 147.6 - Total DFT energy = -152.860112806416 - One electron energy = -282.494837955787 - Coulomb energy = 111.694862473019 - Exchange-Corr. energy = -18.599487115313 - Nuclear repulsion energy = 36.539349791664 + Total DFT energy = -152.860112806454 + One electron energy = -282.494837957099 + Coulomb energy = 111.694862473778 + Exchange-Corr. energy = -18.599487115174 + Nuclear repulsion energy = 36.539349792041 Numeric. integr. density = 19.999999998711 Total iterative time = 0.7s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -131268,9 +100719,9 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 284.724015018245 -0.690221527393 0.000000000000 - -0.690221527393 8.249423141164 0.000000000000 - 0.000000000000 0.000000000000 284.578411780704 + 284.724014970157 -0.690221585323 0.000000000000 + -0.690221585323 8.249423138125 0.000000000000 + 0.000000000000 0.000000000000 284.578411725384 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -131326,22 +100777,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -131366,14 +100801,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -131392,11 +100819,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -131409,16 +100831,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -131436,22 +100848,9 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -131468,18 +100867,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -131551,8 +100938,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -131566,18 +100951,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -131638,12 +101011,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -131674,28 +101041,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -131720,14 +101065,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -131746,16 +101083,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -131780,16 +101107,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -131843,10 +101160,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -131878,66 +101191,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -131980,12 +101233,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -132070,18 +101317,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -132100,18 +101335,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -132130,14 +101353,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -132150,7 +101373,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -132165,7 +101388,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -132174,12 +101397,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -132197,33 +101420,33 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.106433 -2.635905 0.000000 0.000014 -0.000056 0.000000 5 H -0.777461 -3.275814 -1.443074 -0.000008 -0.000022 0.000019 6 H -0.777461 -3.275814 1.443074 -0.000008 -0.000022 -0.000019 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.66 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06478911 1.53016541 0.00000000 2 H 1.0000 0.81702790 1.89877669 0.00000000 3 H 1.0000 0.05497299 0.57350698 0.00000000 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -132232,26 +101455,26 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.05632168 -1.39486102 0.00000000 2 H 1.0000 -0.41141459 -1.73348609 -0.76364170 3 H 1.0000 -0.41141459 -1.73348609 0.76364170 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -132260,132 +101483,12 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -132489,15 +101592,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -132683,9 +101777,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -132741,12 +101832,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -132783,27 +101868,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -132834,12 +101898,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -132889,10 +101947,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -132906,10 +101960,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -132921,14 +101971,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -132936,9 +101978,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -132961,21 +102000,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -133012,17 +102036,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -133059,20 +102072,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -133090,10 +102089,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -133119,7 +102114,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -133138,14 +102133,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -133158,7 +102153,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -133173,7 +102168,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -133189,29 +102184,29 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 147.2 - Time prior to 1st pass: 147.2 + Time after variat. SCF: 149.3 + Time prior to 1st pass: 149.3 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545382 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264771713 -8.56D+01 9.66D-08 1.05D-10 147.3 - d= 0,ls=0.0,diis 2 -76.4264771713 3.55D-12 5.19D-08 1.57D-10 147.4 + d= 0,ls=0.0,diis 1 -76.4264771713 -8.56D+01 9.66D-08 1.05D-10 149.4 + d= 0,ls=0.0,diis 2 -76.4264771713 3.88D-12 5.19D-08 1.57D-10 149.5 - Total DFT energy = -76.426477171288 - One electron energy = -123.035489294662 - Coulomb energy = 46.735124976079 - Exchange-Corr. energy = -9.292581358413 - Nuclear repulsion energy = 9.166468505708 + Total DFT energy = -76.426477171345 + One electron energy = -123.035489294530 + Coulomb energy = 46.735124976092 + Exchange-Corr. energy = -9.292581358416 + Nuclear repulsion energy = 9.166468505509 Numeric. integr. density = 10.000000013631 @@ -133225,15 +102220,9 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 3.713166856670 -0.876120346437 0.000000000000 - -0.876120346437 2.648185562732 0.000000000000 - 0.000000000000 0.000000000000 6.361352419402 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + 3.713166856227 -0.876120346848 0.000000000000 + -0.876120346848 2.648185563457 0.000000000000 + 0.000000000000 0.000000000000 6.361352419684 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -133247,12 +102236,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -133277,34 +102260,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -133320,8 +102281,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -133343,12 +102302,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -133367,12 +102320,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -133385,11 +102332,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -133434,19 +102376,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -133460,19 +102389,15 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -133482,8 +102407,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -133498,16 +102422,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -133526,32 +102445,18 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -133577,13 +102482,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -133602,11 +102500,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -133655,18 +102548,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -133691,12 +102572,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -133751,15 +102626,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -133772,12 +102638,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -133796,27 +102656,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -133826,18 +102665,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -133859,17 +102686,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -133923,7 +102739,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -133931,12 +102746,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -133967,23 +102776,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134014,13 +102806,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134045,30 +102830,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -134087,14 +102854,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -134107,7 +102874,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -134122,7 +102889,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -134131,12 +102898,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -134150,31 +102917,19 @@ m value: 0 standard basis set name: "aug-pc-2" 1 O -0.122434 2.891593 0.000000 0.000419 0.007887 -0.000000 2 H 1.543959 3.588168 0.000000 -0.001009 0.000009 -0.000000 3 H 0.103884 1.083771 0.000000 0.000589 -0.007896 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.07 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.07 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -134182,30 +102937,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134224,8 +102955,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134241,15 +102970,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -134300,49 +103021,24 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134354,11 +103050,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -134366,14 +103057,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134386,24 +103069,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134428,12 +103099,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134452,12 +103117,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134476,12 +103135,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134500,12 +103153,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134542,9 +103189,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134557,12 +103201,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134587,12 +103225,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134628,15 +103260,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -134651,10 +103279,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -134667,11 +103291,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -134679,14 +103298,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -134710,12 +103321,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134728,10 +103333,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134750,8 +103351,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134764,12 +103363,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134782,28 +103375,16 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -134812,12 +103393,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134866,12 +103441,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134884,12 +103453,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134917,7 +103480,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -134926,12 +103489,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134944,14 +103501,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -134987,16 +103536,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -135016,7 +103555,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -135035,14 +103574,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -135057,7 +103596,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -135072,7 +103611,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -135088,29 +103627,29 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 147.9 - Time prior to 1st pass: 147.9 + Time after variat. SCF: 150.1 + Time prior to 1st pass: 150.1 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545382 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265921146 -8.56D+01 1.29D-07 5.53D-11 148.3 - d= 0,ls=0.0,diis 2 -76.4265921146 -4.39D-12 2.74D-08 5.31D-11 148.7 + d= 0,ls=0.0,diis 1 -76.4265921146 -8.56D+01 1.29D-07 5.53D-11 150.4 + d= 0,ls=0.0,diis 2 -76.4265921146 -4.18D-12 2.74D-08 5.31D-11 150.8 - Total DFT energy = -76.426592114572 - One electron energy = -123.037302004470 - Coulomb energy = 46.737182897880 - Exchange-Corr. energy = -9.292941513689 - Nuclear repulsion energy = 9.166468505708 + Total DFT energy = -76.426592114631 + One electron energy = -123.037302004154 + Coulomb energy = 46.737182897679 + Exchange-Corr. energy = -9.292941513666 + Nuclear repulsion energy = 9.166468505509 Numeric. integr. density = 10.000000014633 @@ -135124,9 +103663,9 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 3.713166856670 -0.876120346437 0.000000000000 - -0.876120346437 2.648185562732 0.000000000000 - 0.000000000000 0.000000000000 6.361352419402 + 3.713166856227 -0.876120346848 0.000000000000 + -0.876120346848 2.648185563457 0.000000000000 + 0.000000000000 0.000000000000 6.361352419684 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -135146,18 +103685,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -135168,12 +103695,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -135185,12 +103706,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -135206,34 +103721,10 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -135246,19 +103737,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -135290,17 +103768,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -135308,11 +103780,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -135330,12 +103797,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -135349,10 +103810,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -135364,28 +103821,10 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -135406,9 +103845,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -135428,43 +103864,18 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -135480,7 +103891,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -135488,11 +103899,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -135503,7 +103909,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -135530,12 +103936,10 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -135562,12 +103966,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -135591,10 +103989,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -135605,7 +103999,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -135625,8 +104019,7 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -135643,7 +104036,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -135661,7 +104054,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -135676,16 +104069,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -135699,11 +104082,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -135724,30 +104102,11 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -135758,14 +104117,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -135778,12 +104129,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -135796,12 +104141,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -135811,11 +104150,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -135866,17 +104201,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -135888,7 +104212,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -135905,10 +104228,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -135924,7 +104246,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -135939,7 +104261,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -135958,16 +104279,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -135986,14 +104297,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -136008,7 +104319,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -136023,7 +104334,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -136032,12 +104343,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -136054,31 +104365,19 @@ m value: 0 standard basis set name: "aug-pc-2" 4 bqO 0.106433 -2.635905 0.000000 -0.000004 -0.000053 0.000000 5 bqH -0.777461 -3.275814 -1.443074 0.000000 -0.000004 0.000001 6 bqH -0.777461 -3.275814 1.443074 0.000000 -0.000004 -0.000001 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.78 | + | CPU | 0.00 | 0.92 | ---------------------------------------- - | WALL | 0.01 | 0.78 | + | WALL | 0.01 | 0.92 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -136099,10 +104398,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -136122,18 +104417,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -136150,13 +104433,13 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -136170,12 +104453,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -136194,12 +104471,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -136236,17 +104507,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -136262,8 +104522,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -136271,14 +104530,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -136341,7 +104592,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -136356,12 +104607,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -136404,10 +104649,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -136417,23 +104658,15 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -136452,33 +104685,18 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -136496,21 +104714,12 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -136518,13 +104727,8 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -136537,7 +104741,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -136545,7 +104748,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -136566,8 +104769,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -136586,12 +104787,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -136600,7 +104795,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -136610,9 +104804,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -136620,18 +104811,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -136650,11 +104829,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -136667,18 +104841,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -136699,29 +104861,12 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -136729,8 +104874,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -136746,12 +104889,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -136764,46 +104901,22 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -136818,19 +104931,7 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -136840,17 +104941,12 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -136859,13 +104955,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -136890,12 +104979,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -136920,7 +105003,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -136939,14 +105022,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -136959,7 +105042,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -136974,7 +105057,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -136990,33 +105073,33 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 150.5 - Time prior to 1st pass: 150.5 + Time after variat. SCF: 152.7 + Time prior to 1st pass: 152.8 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545382 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265300152 -8.56D+01 1.74D-07 1.45D-10 150.6 - d= 0,ls=0.0,diis 2 -76.4265300152 1.90D-12 6.42D-08 2.05D-10 150.7 + d= 0,ls=0.0,diis 1 -76.4265300152 -8.56D+01 1.74D-07 1.45D-10 152.9 + d= 0,ls=0.0,diis 2 -76.4265300152 2.30D-12 6.42D-08 2.05D-10 153.0 - Total DFT energy = -76.426530015244 - One electron energy = -123.077965686071 - Coulomb energy = 46.756377577320 - Exchange-Corr. energy = -9.295102625121 - Nuclear repulsion energy = 9.190160718629 + Total DFT energy = -76.426530015220 + One electron energy = -123.077965683920 + Coulomb energy = 46.756377576230 + Exchange-Corr. energy = -9.295102624984 + Nuclear repulsion energy = 9.190160717454 Numeric. integr. density = 10.000000014539 - Total iterative time = 0.3s + Total iterative time = 0.2s @@ -137026,27 +105109,9 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 4.930515932408 -1.012482535911 0.000000000000 - -1.012482535911 5.596035766842 0.000000000000 - 0.000000000000 0.000000000000 2.131525320545 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" + 4.930515939460 -1.012482537388 0.000000000000 + -1.012482537388 5.596035763563 0.000000000000 + 0.000000000000 0.000000000000 2.131525320125 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -137071,8 +105136,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -137081,10 +105144,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -137092,12 +105151,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -137108,14 +105161,7 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -137132,10 +105178,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -137149,24 +105191,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -137179,24 +105203,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -137209,12 +105221,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -137283,15 +105289,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -137304,7 +105301,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -137317,15 +105313,10 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -137336,13 +105327,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -137362,28 +105346,11 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -137416,12 +105383,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -137440,12 +105401,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -137459,16 +105414,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -137498,12 +105443,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -137516,12 +105455,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -137534,29 +105467,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -137569,12 +105485,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -137593,30 +105503,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -137628,17 +105520,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -137651,14 +105532,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -137705,13 +105578,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -137750,12 +105617,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -137771,18 +105632,15 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -137815,7 +105673,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -137867,9 +105724,7 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - + General Information ------------------- SCF calculation type: DFT @@ -137888,14 +105743,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -137908,7 +105763,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -137923,7 +105778,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -137932,12 +105787,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -137951,374 +105806,19 @@ m value: 0 standard basis set name: "aug-pc-2" 1 O 0.106433 -2.635905 0.000000 0.000179 0.000130 0.000000 2 H -0.777461 -3.275814 -1.443074 -0.000090 -0.000065 -0.001195 3 H -0.777461 -3.275814 1.443074 -0.000090 -0.000065 0.001195 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.07 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.07 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -138509,14 +106009,15 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -138535,6 +106036,78 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -138661,6 +106234,60 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -138817,7 +106444,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -138836,14 +106463,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -138858,7 +106485,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -138873,7 +106500,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -138889,29 +106516,29 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 151.2 - Time prior to 1st pass: 151.2 + Time after variat. SCF: 153.6 + Time prior to 1st pass: 153.6 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545382 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266403140 -8.56D+01 3.84D-08 9.56D-13 151.6 - d= 0,ls=0.0,diis 2 -76.4266403140 9.95D-14 1.51D-08 1.30D-13 152.0 + d= 0,ls=0.0,diis 1 -76.4266403140 -8.56D+01 3.84D-08 9.56D-13 154.0 + d= 0,ls=0.0,diis 2 -76.4266403140 -6.25D-13 1.51D-08 1.30D-13 154.4 - Total DFT energy = -76.426640313995 - One electron energy = -123.079456276108 - Coulomb energy = 46.758078454896 - Exchange-Corr. energy = -9.295423211411 - Nuclear repulsion energy = 9.190160718629 + Total DFT energy = -76.426640313972 + One electron energy = -123.079456274012 + Coulomb energy = 46.758078453867 + Exchange-Corr. energy = -9.295423211281 + Nuclear repulsion energy = 9.190160717454 Numeric. integr. density = 10.000000015144 @@ -138925,9 +106552,9 @@ m value: 0 standard basis set name: "aug-pc-2" moments of inertia (a.u.) ------------------ - 4.930515932408 -1.012482535911 0.000000000000 - -1.012482535911 5.596035766842 0.000000000000 - 0.000000000000 0.000000000000 2.131525320545 + 4.930515939460 -1.012482537388 0.000000000000 + -1.012482537388 5.596035763563 0.000000000000 + 0.000000000000 0.000000000000 2.131525320125 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -138947,17 +106574,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -138969,19 +106585,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -139001,18 +106604,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -139067,18 +106658,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -139103,18 +106682,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -139187,12 +106754,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -139205,14 +106766,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -139303,12 +106856,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -139392,10 +106939,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -139475,22 +107018,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -139569,11 +107096,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -139586,30 +107108,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -139628,15 +107132,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -139649,11 +107144,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -139677,98 +107167,7 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -139787,14 +107186,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -139809,7 +107208,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -139824,7 +107223,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -139833,12 +107232,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -139855,13 +107254,13 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.106433 -2.635905 0.000000 0.000169 0.000128 0.000000 5 H -0.777461 -3.275814 -1.443074 -0.000088 -0.000084 -0.001187 6 H -0.777461 -3.275814 1.443074 -0.000088 -0.000084 0.001187 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.78 | + | CPU | 0.00 | 0.93 | ---------------------------------------- - | WALL | 0.01 | 0.78 | + | WALL | 0.01 | 0.93 | ---------------------------------------- @@ -139875,18 +107274,18 @@ m value: 0 standard basis set name: "aug-pc-2" 4 O 0.106433 -2.635905 0.000000 0.000029 -0.000001 0.000000 5 H -0.777461 -3.275814 -1.443074 -0.000010 0.000001 0.000010 6 H -0.777461 -3.275814 1.443074 -0.000010 0.000001 -0.000010 - - - BSSE error = 0.000225242035 - Supermolecular energy = -152.860112806416 - Corrected energy = -152.859887564381 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000114943286 + Supermolecular energy = -152.860112806454 + Corrected energy = -152.859997863168 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -152.85988756 -3.1D-08 0.00001 0.00001 0.00052 0.00095 153.7 +@ 4 -152.85999786 4.0D-08 0.00001 0.00001 0.00052 0.00095 156.2 ok ok @@ -139895,7 +107294,7 @@ m value: 0 standard basis set name: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95576 0.00000 @@ -139911,26 +107310,27 @@ m value: 0 standard basis set name: "aug-pc-2" 11 Torsion 1 3 4 5 58.49957 -0.00001 12 Torsion 1 3 4 6 -58.49957 0.00001 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + + Restricting overall step due to uphill motion. alpha= 0.90 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -139938,36 +107338,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -140010,38 +107380,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -140127,14 +107465,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -140147,136 +107477,9 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -140519,37 +107722,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -140785,12 +107957,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -140809,14 +107981,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -140829,7 +108001,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -140844,7 +108016,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -140860,91 +108032,91 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 153.8 - Time prior to 1st pass: 153.8 + + Time after variat. SCF: 156.4 + Time prior to 1st pass: 156.4 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545382 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601124247 -1.89D+02 1.42D-05 3.17D-06 154.2 - d= 0,ls=0.0,diis 2 -152.8601127509 -3.26D-07 4.91D-06 1.52D-07 154.5 - d= 0,ls=0.0,diis 3 -152.8601127524 -1.49D-09 1.87D-06 1.76D-07 154.8 - d= 0,ls=0.0,diis 4 -152.8601127667 -1.43D-08 4.91D-07 9.21D-10 155.2 - d= 0,ls=0.0,diis 5 -152.8601127668 -1.35D-10 1.42D-07 1.27D-10 155.5 + d= 0,ls=0.0,diis 1 -152.8601124956 -1.89D+02 1.28D-05 2.57D-06 156.8 + d= 0,ls=0.0,diis 2 -152.8601127598 -2.64D-07 4.42D-06 1.23D-07 157.1 + d= 0,ls=0.0,diis 3 -152.8601127610 -1.20D-09 1.68D-06 1.43D-07 157.5 + d= 0,ls=0.0,diis 4 -152.8601127726 -1.16D-08 4.42D-07 7.46D-10 157.8 + d= 0,ls=0.0,diis 5 -152.8601127727 -1.09D-10 1.27D-07 1.03D-10 158.2 - Total DFT energy = -152.860112766790 - One electron energy = -282.494957272346 - Coulomb energy = 111.695071870810 - Exchange-Corr. energy = -18.599485437574 - Nuclear repulsion energy = 36.539258072320 + Total DFT energy = -152.860112772684 + One electron energy = -282.494946863087 + Coulomb energy = 111.695052900484 + Exchange-Corr. energy = -18.599485864084 + Nuclear repulsion energy = 36.539267054003 - Numeric. integr. density = 19.999999999634 + Numeric. integr. density = 19.999999999736 + + Total iterative time = 1.7s - Total iterative time = 1.6s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00489033 y = 0.06127406 z = 0.00000000 + x = -0.00485182 y = 0.06124119 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.724505207574 -0.749413754981 0.000000000000 - -0.749413754981 8.244661102668 0.000000000000 - 0.000000000000 0.000000000000 284.573394131888 - - + 284.724462069002 -0.743494467819 0.000000000000 + -0.743494467819 8.245136452862 0.000000000000 + 0.000000000000 0.000000000000 284.573900253037 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06469236 1.53030643 0.00000000 - 2 H 1.0000 0.81697722 1.89927117 0.00000000 - 3 H 1.0000 0.05537854 0.57368431 0.00000000 - + 1 O 8.0000 -0.06470203 1.53029235 0.00000000 + 2 H 1.0000 0.81698229 1.89922175 0.00000000 + 3 H 1.0000 0.05533799 0.57366660 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -140953,26 +108125,26 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05573531 -1.39458372 0.00000000 - 2 H 1.0000 -0.41134722 -1.73403116 -0.76367562 - 3 H 1.0000 -0.41134722 -1.73403116 0.76367562 - + 1 O 8.0000 0.05579396 -1.39461145 0.00000000 + 2 H 1.0000 -0.41135397 -1.73397669 -0.76367226 + 3 H 1.0000 -0.41135397 -1.73397669 0.76367226 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -140981,24 +108153,12 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -141018,21 +108178,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -141040,14 +108185,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -141059,13 +108196,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -141102,17 +108232,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -141124,7 +108243,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -141142,11 +108260,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -141155,9 +108268,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -141169,15 +108279,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -141207,13 +108313,13 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -141300,12 +108406,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -141324,12 +108424,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -141360,12 +108454,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -141396,12 +108484,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -141460,39 +108542,9 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -141522,12 +108574,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -141559,17 +108605,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -141579,32 +108614,18 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -141612,25 +108633,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -141640,8 +108642,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -141662,9 +108662,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -141672,13 +108669,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -141690,17 +108680,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -141713,14 +108692,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -141732,12 +108703,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -141756,12 +108721,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -141786,18 +108745,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -141809,9 +108756,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -141840,7 +108784,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -141859,14 +108803,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -141879,7 +108823,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -141894,7 +108838,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -141910,171 +108854,51 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 155.7 - Time prior to 1st pass: 155.7 + Time after variat. SCF: 158.4 + Time prior to 1st pass: 158.4 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545382 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514439 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770508 -8.56D+01 3.51D-06 2.57D-07 155.8 - d= 0,ls=0.0,diis 2 -76.4264770790 -2.82D-08 6.01D-07 3.58D-09 155.9 - d= 0,ls=0.0,diis 3 -76.4264770796 -5.72D-10 1.66D-07 1.93D-10 156.0 + d= 0,ls=0.0,diis 1 -76.4264770655 -8.56D+01 3.16D-06 2.08D-07 158.5 + d= 0,ls=0.0,diis 2 -76.4264770884 -2.29D-08 5.41D-07 2.90D-09 158.6 + d= 0,ls=0.0,diis 3 -76.4264770888 -4.63D-10 1.50D-07 1.57D-10 158.7 - Total DFT energy = -76.426477079600 - One electron energy = -123.035504424767 - Coulomb energy = 46.735168078137 - Exchange-Corr. energy = -9.292585887869 - Nuclear repulsion energy = 9.166445154899 + Total DFT energy = -76.426477088832 + One electron energy = -123.035505619957 + Coulomb energy = 46.735166851182 + Exchange-Corr. energy = -9.292585809931 + Nuclear repulsion energy = 9.166447489875 - Numeric. integr. density = 10.000000013636 + Numeric. integr. density = 10.000000013635 - Total iterative time = 0.4s + Total iterative time = 0.3s center of mass -------------- - x = -0.01632254 y = 2.82971844 z = 0.00000000 + x = -0.01634253 y = 2.82968772 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.713947393779 -0.875939306250 0.000000000000 - -0.875939306250 2.647451294970 0.000000000000 - 0.000000000000 0.000000000000 6.361398688749 - + 3.713869349763 -0.875957433048 0.000000000000 + -0.875957433048 2.647524712149 0.000000000000 + 0.000000000000 0.000000000000 6.361394061912 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -142094,12 +108918,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -142226,17 +109044,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -142315,12 +109122,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -142434,7 +109235,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -142646,24 +109446,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -142730,72 +109512,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -142808,7 +109524,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -142827,14 +109543,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -142849,7 +109565,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -142864,7 +109580,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -142880,32 +109596,32 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 156.1 - Time prior to 1st pass: 156.1 + Time after variat. SCF: 158.8 + Time prior to 1st pass: 158.8 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545382 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114474175 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265919721 -8.56D+01 9.20D-06 3.32D-07 156.6 - d= 0,ls=0.0,diis 2 -76.4265920091 -3.70D-08 9.12D-07 5.43D-09 156.9 - d= 0,ls=0.0,diis 3 -76.4265920098 -7.62D-10 1.94D-07 1.49D-09 157.3 + d= 0,ls=0.0,diis 1 -76.4265919898 -8.56D+01 8.28D-06 2.69D-07 159.2 + d= 0,ls=0.0,diis 2 -76.4265920198 -2.99D-08 8.21D-07 4.41D-09 159.6 + d= 0,ls=0.0,diis 3 -76.4265920204 -6.17D-10 1.75D-07 1.22D-09 159.9 - Total DFT energy = -76.426592009838 - One electron energy = -123.037360898231 - Coulomb energy = 46.737275863915 - Exchange-Corr. energy = -9.292952130421 - Nuclear repulsion energy = 9.166445154899 + Total DFT energy = -76.426592020385 + One electron energy = -123.037356902510 + Coulomb energy = 46.737268725709 + Exchange-Corr. energy = -9.292951333459 + Nuclear repulsion energy = 9.166447489875 - Numeric. integr. density = 10.000000014641 + Numeric. integr. density = 10.000000014690 Total iterative time = 1.2s @@ -142913,42 +109629,18 @@ m value: 0 standard basis set name: "aug-pc-2" center of mass -------------- - x = -0.01632254 y = 2.82971844 z = 0.00000000 + x = -0.01634253 y = 2.82968772 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.713947393779 -0.875939306250 0.000000000000 - -0.875939306250 2.647451294970 0.000000000000 - 0.000000000000 0.000000000000 6.361398688749 - + 3.713869349763 -0.875957433048 0.000000000000 + -0.875957433048 2.647524712149 0.000000000000 + 0.000000000000 0.000000000000 6.361394061912 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -142962,12 +109654,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -142977,7 +109663,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -143004,12 +109690,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -143040,12 +109720,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -143058,13 +109732,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -143095,33 +109762,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -143145,14 +109791,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -143172,18 +109810,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -143196,12 +109822,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -143262,24 +109882,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -143304,16 +109912,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -143325,8 +109923,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -143352,23 +109948,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -143388,29 +109972,16 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -143436,12 +110007,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -143478,12 +110043,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -143506,29 +110065,7 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -143543,16 +110080,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -143566,14 +110098,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -143601,7 +110125,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -143646,9 +110170,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -143657,9 +110178,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -143667,31 +110185,15 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -143704,24 +110206,16 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -143739,17 +110233,14 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -143761,9 +110252,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - @@ -143778,7 +110266,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -143797,14 +110285,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -143817,7 +110305,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -143832,7 +110320,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -143848,172 +110336,52 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 157.4 - Time prior to 1st pass: 157.4 + Time after variat. SCF: 160.1 + Time prior to 1st pass: 160.1 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545372 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265295872 -8.56D+01 1.57D-05 2.78D-06 157.6 - d= 0,ls=0.0,diis 2 -76.4265298736 -2.86D-07 1.92D-06 4.65D-08 157.7 - d= 0,ls=0.0,diis 3 -76.4265298800 -6.43D-09 9.16D-07 1.54D-09 157.8 - d= 0,ls=0.0,diis 4 -76.4265298803 -2.96D-10 3.45D-07 1.91D-10 157.9 + d= 0,ls=0.0,diis 1 -76.4265296564 -8.56D+01 1.41D-05 2.25D-06 160.2 + d= 0,ls=0.0,diis 2 -76.4265298884 -2.32D-07 1.72D-06 3.77D-08 160.3 + d= 0,ls=0.0,diis 3 -76.4265298936 -5.21D-09 8.25D-07 1.25D-09 160.4 + d= 0,ls=0.0,diis 4 -76.4265298938 -2.40D-10 3.12D-07 1.53D-10 160.5 - Total DFT energy = -76.426529880323 - One electron energy = -123.077926643941 - Coulomb energy = 46.756340131405 - Exchange-Corr. energy = -9.295096932507 - Nuclear repulsion energy = 9.190153564720 + Total DFT energy = -76.426529893826 + One electron energy = -123.077927972928 + Coulomb energy = 46.756340958805 + Exchange-Corr. energy = -9.295097145773 + Nuclear repulsion energy = 9.190154266070 Numeric. integr. density = 10.000000014545 - Total iterative time = 0.5s + Total iterative time = 0.4s center of mass -------------- - x = 0.00654188 y = -2.70717032 z = 0.00000000 + x = 0.00663888 y = -2.70720534 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.934453408873 -1.013522822248 0.000000000000 - -1.013522822248 5.592502010561 0.000000000000 - 0.000000000000 0.000000000000 2.131183241079 - + 4.934059774232 -1.013419279714 0.000000000000 + -1.013419279714 5.592855646070 0.000000000000 + 0.000000000000 0.000000000000 2.131217151474 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -144339,13 +110707,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144496,17 +110857,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144519,20 +110869,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144550,24 +110886,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -144611,58 +110929,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144717,12 +110983,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -144747,7 +111007,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -144766,14 +111026,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -144788,7 +111048,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -144803,7 +111063,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -144819,134 +111079,120 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 158.0 - Time prior to 1st pass: 158.0 + Time after variat. SCF: 160.6 + Time prior to 1st pass: 160.6 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545372 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266398028 -8.56D+01 1.28D-05 2.86D-06 158.4 - d= 0,ls=0.0,diis 2 -76.4266400988 -2.96D-07 4.81D-06 1.51D-07 158.8 - d= 0,ls=0.0,diis 3 -76.4266401000 -1.18D-09 1.66D-06 1.76D-07 159.2 - d= 0,ls=0.0,diis 4 -76.4266401143 -1.43D-08 4.78D-07 8.64D-10 159.6 - d= 0,ls=0.0,diis 5 -76.4266401144 -1.42D-10 1.70D-07 5.71D-11 159.9 + d= 0,ls=0.0,diis 1 -76.4266398820 -8.56D+01 1.15D-05 2.31D-06 161.0 + d= 0,ls=0.0,diis 2 -76.4266401217 -2.40D-07 4.33D-06 1.22D-07 161.5 + d= 0,ls=0.0,diis 3 -76.4266401227 -9.53D-10 1.49D-06 1.42D-07 161.9 - Total DFT energy = -76.426640114404 - One electron energy = -123.079457890832 - Coulomb energy = 46.758087262262 - Exchange-Corr. energy = -9.295423050554 - Nuclear repulsion energy = 9.190153564720 + Total DFT energy = -76.426640122699 + One electron energy = -123.080239281181 + Coulomb energy = 46.758976480267 + Exchange-Corr. energy = -9.295531587855 + Nuclear repulsion energy = 9.190154266070 - Numeric. integr. density = 10.000000015179 + Numeric. integr. density = 10.000000015175 - Total iterative time = 1.9s + Total iterative time = 1.3s center of mass -------------- - x = 0.00654188 y = -2.70717032 z = 0.00000000 + x = 0.00663888 y = -2.70720534 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.934453408873 -1.013522822248 0.000000000000 - -1.013522822248 5.592502010561 0.000000000000 - 0.000000000000 0.000000000000 2.131183241079 + 4.934059774232 -1.013419279714 0.000000000000 + -1.013419279714 5.592855646070 0.000000000000 + 0.000000000000 0.000000000000 2.131217151474 - BSSE error = 0.000225164319 - Supermolecular energy = -152.860112766790 - Corrected energy = -152.859887602471 + BSSE error = 0.000114931553 + Supermolecular energy = -152.860112772684 + Corrected energy = -152.859997841131 Line search: - step= 1.00 grad=-5.6D-08 hess= 1.8D-08 energy= -152.859888 mode=accept - new step= 1.00 predicted energy= -152.859888 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + step= 0.90 grad=-5.6D-08 hess= 9.0D-08 energy= -152.859998 mode=accept + new step= 0.90 predicted energy= -152.859998 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 5 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06469236 1.53030643 0.00000000 - 2 H 1.0000 0.81697722 1.89927117 0.00000000 - 3 H 1.0000 0.05537854 0.57368431 0.00000000 - 4 O 8.0000 0.05573531 -1.39458372 0.00000000 - 5 H 1.0000 -0.41134722 -1.73403116 -0.76367562 - 6 H 1.0000 -0.41134722 -1.73403116 0.76367562 - + 1 O 8.0000 -0.06470203 1.53029235 0.00000000 + 2 H 1.0000 0.81698229 1.89922175 0.00000000 + 3 H 1.0000 0.05533799 0.57366660 0.00000000 + 4 O 8.0000 0.05579396 -1.39461145 0.00000000 + 5 H 1.0000 -0.41135397 -1.73397669 -0.76367226 + 6 H 1.0000 -0.41135397 -1.73397669 0.76367226 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5392580723 + + Effective nuclear repulsion energy (a.u.) 36.5392670540 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0415646859 0.1713506175 0.0000000000 - + -0.0409168040 0.1707975815 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -144957,11 +111203,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -145010,12 +111254,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -145027,10 +111265,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -145038,19 +111272,7 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -145062,22 +111284,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -145090,9 +111296,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -145110,17 +111313,12 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -145131,7 +111329,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -145149,15 +111347,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -145167,10 +111356,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -145187,15 +111372,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -145207,14 +111383,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -145228,18 +111397,9 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -145262,23 +111422,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -145297,25 +111440,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -145333,14 +111463,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -145360,12 +111482,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -145377,8 +111493,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -145392,24 +111506,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -145440,24 +111536,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -145472,7 +111550,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -145485,8 +111562,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -145497,23 +111572,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -145531,10 +111595,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -145554,12 +111614,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -145590,24 +111644,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -145659,13 +111695,13 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -145713,7 +111749,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -145725,13 +111761,13 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -145743,7 +111779,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -145770,12 +111806,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -145789,12 +111819,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -145813,14 +111843,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -145833,7 +111863,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -145848,7 +111878,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -145864,69 +111894,69 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 160.2 - Time prior to 1st pass: 160.2 + + Time after variat. SCF: 162.1 + Time prior to 1st pass: 162.1 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545372 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127668 -1.89D+02 6.62D-08 2.96D-11 160.6 - d= 0,ls=0.0,diis 2 -152.8601127668 3.57D-11 2.23D-08 4.30D-11 160.9 + d= 0,ls=0.0,diis 1 -152.8601127726 -1.89D+02 5.96D-08 2.40D-11 162.5 + d= 0,ls=0.0,diis 2 -152.8601127727 -5.28D-11 2.01D-08 3.49D-11 162.8 - Total DFT energy = -152.860112766802 - One electron energy = -282.494959016965 - Coulomb energy = 111.695074129399 - Exchange-Corr. energy = -18.599485951556 - Nuclear repulsion energy = 36.539258072320 + Total DFT energy = -152.860112772693 + One electron energy = -282.494948428297 + Coulomb energy = 111.695054927643 + Exchange-Corr. energy = -18.599486326043 + Nuclear repulsion energy = 36.539267054003 - Numeric. integr. density = 19.999999999634 + Numeric. integr. density = 19.999999999736 Total iterative time = 0.7s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00489033 y = 0.06127406 z = 0.00000000 + x = -0.00485182 y = 0.06124119 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.724505207574 -0.749413754981 0.000000000000 - -0.749413754981 8.244661102668 0.000000000000 - 0.000000000000 0.000000000000 284.573394131888 + 284.724462069002 -0.743494467819 0.000000000000 + -0.743494467819 8.245136452862 0.000000000000 + 0.000000000000 0.000000000000 284.573900253037 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -145935,10 +111965,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -146047,14 +112073,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -146096,11 +112114,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -146131,55 +112144,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -146235,13 +112204,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -146266,12 +112228,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -146325,7 +112281,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -146399,15 +112354,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -146450,14 +112396,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -146470,17 +112408,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -146558,10 +112485,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -146598,12 +112521,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -146653,121 +112570,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -146786,14 +112588,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -146806,7 +112608,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -146821,7 +112623,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -146830,12 +112632,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -146847,13 +112649,13 @@ m value: 0 standard basis set name: "aug-pc-2" atom coordinates gradient x y z x y z - 1 O -0.122251 2.891860 0.000000 0.000018 0.000001 0.000000 - 2 H 1.543863 3.589102 0.000000 0.000001 0.000011 0.000000 - 3 H 0.104650 1.084106 0.000000 -0.000011 0.000088 0.000000 - 4 O 0.105324 -2.635381 0.000000 -0.000002 -0.000048 0.000000 - 5 H -0.777334 -3.276844 -1.443138 -0.000003 -0.000026 0.000010 - 6 H -0.777334 -3.276844 1.443138 -0.000003 -0.000026 -0.000010 - + 1 O -0.122269 2.891833 0.000000 0.000019 0.000001 0.000000 + 2 H 1.543873 3.589009 0.000000 0.000001 0.000011 0.000000 + 3 H 0.104574 1.084073 0.000000 -0.000012 0.000088 0.000000 + 4 O 0.105435 -2.635433 0.000000 -0.000000 -0.000049 0.000000 + 5 H -0.777346 -3.276741 -1.443131 -0.000004 -0.000025 0.000011 + 6 H -0.777346 -3.276741 1.443131 -0.000004 -0.000025 -0.000011 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -146861,25 +112663,25 @@ m value: 0 standard basis set name: "aug-pc-2" ---------------------------------------- | WALL | 0.01 | 0.66 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06469236 1.53030643 0.00000000 - 2 H 1.0000 0.81697722 1.89927117 0.00000000 - 3 H 1.0000 0.05537854 0.57368431 0.00000000 - + 1 O 8.0000 -0.06470203 1.53029235 0.00000000 + 2 H 1.0000 0.81698229 1.89922175 0.00000000 + 3 H 1.0000 0.05533799 0.57366660 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -146888,26 +112690,26 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05573531 -1.39458372 0.00000000 - 2 H 1.0000 -0.41134722 -1.73403116 -0.76367562 - 3 H 1.0000 -0.41134722 -1.73403116 0.76367562 - + 1 O 8.0000 0.05579396 -1.39461145 0.00000000 + 2 H 1.0000 -0.41135397 -1.73397669 -0.76367226 + 3 H 1.0000 -0.41135397 -1.73397669 0.76367226 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -146916,24 +112718,12 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -146941,12 +112731,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -146965,17 +112749,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -146988,17 +112767,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -147009,32 +112777,12 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -147073,12 +112821,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -147086,21 +112828,11 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -147119,20 +112851,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -147151,20 +112869,8 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -147193,41 +112899,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -147238,18 +112915,12 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -147264,26 +112935,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -147307,17 +112964,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -147340,7 +112986,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -147391,17 +113037,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -147426,12 +113061,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -147456,13 +113085,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -147493,11 +113115,10 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -147518,20 +113139,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -147544,15 +113151,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -147569,6 +113167,7 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -147593,7 +113192,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -147601,17 +113199,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -147622,18 +113214,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -147642,9 +113225,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -147661,12 +113241,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -147733,18 +113307,18 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -147775,7 +113349,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -147794,14 +113368,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -147814,7 +113388,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -147829,7 +113403,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -147845,45 +113419,45 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 162.6 - Time prior to 1st pass: 162.6 + Time after variat. SCF: 164.5 + Time prior to 1st pass: 164.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545372 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770796 -8.56D+01 9.21D-08 9.03D-11 162.7 - d= 0,ls=0.0,diis 2 -76.4264770796 3.78D-12 4.81D-08 1.38D-10 162.8 + d= 0,ls=0.0,diis 1 -76.4264770888 -8.56D+01 8.33D-08 7.37D-11 164.6 + d= 0,ls=0.0,diis 2 -76.4264770888 2.67D-12 4.35D-08 1.13D-10 164.7 - Total DFT energy = -76.426477079613 - One electron energy = -123.035508325153 - Coulomb energy = 46.735172511139 - Exchange-Corr. energy = -9.292586420498 - Nuclear repulsion energy = 9.166445154899 + Total DFT energy = -76.426477088842 + One electron energy = -123.035509120235 + Coulomb energy = 46.735170829418 + Exchange-Corr. energy = -9.292586287900 + Nuclear repulsion energy = 9.166447489875 - Numeric. integr. density = 10.000000013636 + Numeric. integr. density = 10.000000013635 - Total iterative time = 0.3s + Total iterative time = 0.2s center of mass -------------- - x = -0.01632254 y = 2.82971844 z = 0.00000000 + x = -0.01634253 y = 2.82968772 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.713947393779 -0.875939306250 0.000000000000 - -0.875939306250 2.647451294970 0.000000000000 - 0.000000000000 0.000000000000 6.361398688749 + 3.713869349763 -0.875957433048 0.000000000000 + -0.875957433048 2.647524712149 0.000000000000 + 0.000000000000 0.000000000000 6.361394061912 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -147919,19 +113493,8 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -147949,56 +113512,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -148059,12 +113572,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -148197,17 +113704,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -148274,12 +113770,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -148303,17 +113793,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -148459,7 +113938,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -148527,23 +114005,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -148605,126 +114071,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -148743,14 +114089,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -148763,7 +114109,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -148778,7 +114124,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -148787,12 +114133,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -148803,148 +114149,22 @@ m value: 0 standard basis set name: "aug-pc-2" atom coordinates gradient x y z x y z - 1 O -0.122251 2.891860 0.000000 0.000423 0.007885 -0.000000 - 2 H 1.543863 3.589102 0.000000 -0.001009 0.000016 -0.000000 - 3 H 0.104650 1.084106 0.000000 0.000586 -0.007901 0.000000 - + 1 O -0.122269 2.891833 0.000000 0.000423 0.007885 -0.000000 + 2 H 1.543873 3.589009 0.000000 -0.001009 0.000015 -0.000000 + 3 H 0.104574 1.084073 0.000000 0.000586 -0.007901 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.07 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.07 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -148952,24 +114172,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -149186,12 +114388,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -149216,18 +114412,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -149258,18 +114442,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -149282,13 +114454,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -149331,36 +114496,18 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -149378,7 +114525,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -149452,18 +114598,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -149488,16 +114622,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -149642,12 +114766,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -149672,7 +114790,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -149691,14 +114809,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -149713,7 +114831,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -149728,7 +114846,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -149744,31 +114862,31 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 163.3 - Time prior to 1st pass: 163.3 + Time after variat. SCF: 165.2 + Time prior to 1st pass: 165.2 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545372 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265920099 -8.56D+01 2.00D-07 3.55D-10 163.8 - d= 0,ls=0.0,diis 2 -76.4265920099 1.49D-11 8.46D-08 5.70D-10 164.1 + d= 0,ls=0.0,diis 1 -76.4265920205 -8.56D+01 1.80D-07 2.87D-10 165.6 + d= 0,ls=0.0,diis 2 -76.4265920205 1.19D-11 7.61D-08 4.61D-10 166.0 - Total DFT energy = -76.426592009929 - One electron energy = -123.037334855338 - Coulomb energy = 46.737246247714 - Exchange-Corr. energy = -9.292948557205 - Nuclear repulsion energy = 9.166445154899 + Total DFT energy = -76.426592020459 + One electron energy = -123.037333022578 + Coulomb energy = 46.737241568741 + Exchange-Corr. energy = -9.292948056497 + Nuclear repulsion energy = 9.166447489875 - Numeric. integr. density = 10.000000014641 + Numeric. integr. density = 10.000000014690 Total iterative time = 0.8s @@ -149776,13 +114894,13 @@ m value: 0 standard basis set name: "aug-pc-2" center of mass -------------- - x = -0.01632254 y = 2.82971844 z = 0.00000000 + x = -0.01634253 y = 2.82968772 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.713947393779 -0.875939306250 0.000000000000 - -0.875939306250 2.647451294970 0.000000000000 - 0.000000000000 0.000000000000 6.361398688749 + 3.713869349763 -0.875957433048 0.000000000000 + -0.875957433048 2.647524712149 0.000000000000 + 0.000000000000 0.000000000000 6.361394061912 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -149814,26 +114932,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -149846,19 +114944,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -149877,22 +114962,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -149905,12 +114974,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -149923,12 +114986,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -149948,11 +115005,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -149969,10 +115021,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -149992,21 +115040,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -150024,8 +115057,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -150046,15 +115077,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -150090,12 +115112,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -150150,50 +115166,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -150230,20 +115208,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -150268,18 +115232,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -150314,7 +115266,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -150322,14 +115273,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -150387,11 +115330,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -150433,14 +115372,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -150467,6 +115398,7 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -150508,23 +115440,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -150539,19 +115454,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -150571,17 +115478,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -150618,12 +115514,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -150642,14 +115532,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -150664,7 +115554,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -150679,7 +115569,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -150688,12 +115578,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -150704,37 +115594,25 @@ m value: 0 standard basis set name: "aug-pc-2" atom coordinates gradient x y z x y z - 1 O -0.122251 2.891860 0.000000 0.000446 0.007870 -0.000000 - 2 H 1.543863 3.589102 0.000000 -0.001024 0.000023 0.000000 - 3 H 0.104650 1.084106 0.000000 0.000582 -0.007831 -0.000000 - 4 bqO 0.105324 -2.635381 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.777334 -3.276844 -1.443138 0.000000 -0.000004 0.000001 - 6 bqH -0.777334 -3.276844 1.443138 0.000000 -0.000004 -0.000001 - + 1 O -0.122269 2.891833 0.000000 0.000445 0.007870 -0.000000 + 2 H 1.543873 3.589009 0.000000 -0.001023 0.000022 0.000000 + 3 H 0.104574 1.084073 0.000000 0.000582 -0.007831 -0.000000 + 4 bqO 0.105435 -2.635433 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.777346 -3.276741 -1.443131 0.000000 -0.000004 0.000001 + 6 bqH -0.777346 -3.276741 1.443131 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.78 | + | CPU | 0.01 | 0.92 | ---------------------------------------- - | WALL | 0.01 | 0.78 | + | WALL | 0.01 | 0.92 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -150754,13 +115632,8 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -150773,23 +115646,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -150805,10 +115661,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -150817,12 +115669,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -150840,18 +115686,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -150867,7 +115701,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -150905,10 +115739,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -150916,17 +115746,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -150939,12 +115758,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -150961,11 +115774,12 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -150974,25 +115788,22 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -151007,9 +115818,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -151021,26 +115829,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -151048,12 +115836,10 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -151068,12 +115854,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -151083,7 +115863,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -151098,8 +115878,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -151108,12 +115886,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -151131,10 +115903,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -151148,12 +115916,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -151165,30 +115927,17 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -151204,7 +115953,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -151224,10 +115973,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -151235,16 +115980,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -151254,8 +115989,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -151280,6 +116013,7 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -151306,14 +116040,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -151338,12 +116064,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -151368,12 +116088,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -151391,10 +116105,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -151414,12 +116124,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -151453,21 +116157,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -151492,18 +116184,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -151537,20 +116217,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -151559,10 +116225,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Summary of "ao basis" -> "ao basis" (spherical) @@ -151576,7 +116238,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -151595,14 +116257,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -151615,7 +116277,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -151630,7 +116292,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -151646,29 +116308,29 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 166.0 - Time prior to 1st pass: 166.0 + Time after variat. SCF: 168.0 + Time prior to 1st pass: 168.0 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545372 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298803 -8.56D+01 1.07D-07 4.34D-11 166.1 - d= 0,ls=0.0,diis 2 -76.4265298803 1.02D-12 3.60D-08 6.47D-11 166.2 + d= 0,ls=0.0,diis 1 -76.4265298938 -8.56D+01 9.50D-08 3.33D-11 168.1 + d= 0,ls=0.0,diis 2 -76.4265298938 6.96D-13 3.16D-08 4.95D-11 168.2 - Total DFT energy = -76.426529880348 - One electron energy = -123.077922186366 - Coulomb energy = 46.756335047067 - Exchange-Corr. energy = -9.295096305768 - Nuclear repulsion energy = 9.190153564720 + Total DFT energy = -76.426529893846 + One electron energy = -123.077923996236 + Coulomb energy = 46.756336422898 + Exchange-Corr. energy = -9.295096586578 + Nuclear repulsion energy = 9.190154266070 Numeric. integr. density = 10.000000014545 @@ -151678,13 +116340,13 @@ m value: 0 standard basis set name: "aug-pc-2" center of mass -------------- - x = 0.00654188 y = -2.70717032 z = 0.00000000 + x = 0.00663888 y = -2.70720534 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.934453408873 -1.013522822248 0.000000000000 - -1.013522822248 5.592502010561 0.000000000000 - 0.000000000000 0.000000000000 2.131183241079 + 4.934059774232 -1.013419279714 0.000000000000 + -1.013419279714 5.592855646070 0.000000000000 + 0.000000000000 0.000000000000 2.131217151474 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -151764,12 +116426,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -151791,8 +116447,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -151812,64 +116466,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -151912,12 +116508,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -152008,12 +116598,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -152077,14 +116661,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -152099,10 +116675,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -152142,12 +116714,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -152304,17 +116870,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -152380,7 +116935,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -152406,126 +116960,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -152544,14 +116978,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -152564,7 +116998,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -152579,7 +117013,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -152588,12 +117022,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -152604,34 +117038,22 @@ m value: 0 standard basis set name: "aug-pc-2" atom coordinates gradient x y z x y z - 1 O 0.105324 -2.635381 0.000000 0.000168 0.000122 0.000000 - 2 H -0.777334 -3.276844 -1.443138 -0.000084 -0.000061 -0.001203 - 3 H -0.777334 -3.276844 1.443138 -0.000084 -0.000061 0.001203 - + 1 O 0.105435 -2.635433 0.000000 0.000169 0.000123 0.000000 + 2 H -0.777346 -3.276741 -1.443131 -0.000085 -0.000061 -0.001202 + 3 H -0.777346 -3.276741 1.443131 -0.000085 -0.000061 0.001202 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.07 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.07 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -152643,6 +117065,7 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -152659,19 +117082,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -152681,18 +117091,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -152708,7 +117106,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -152735,19 +117133,10 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -152755,9 +117144,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -152777,18 +117163,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -152804,7 +117178,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -152858,7 +117232,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -152870,12 +117244,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -152885,7 +117256,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -152906,25 +117277,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -152937,20 +117289,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -152981,12 +117319,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -152999,9 +117331,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -153025,21 +117354,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -153071,18 +117385,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -153179,18 +117481,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -153225,26 +117515,10 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -153255,20 +117529,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -153280,12 +117540,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -153302,7 +117556,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -153314,13 +117568,13 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -153339,17 +117593,12 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -153362,13 +117611,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" @@ -153403,12 +117645,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -153419,12 +117655,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -153450,30 +117680,6 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -153492,14 +117698,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -153514,7 +117720,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -153529,7 +117735,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -153545,31 +117751,31 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 166.7 - Time prior to 1st pass: 166.7 + Time after variat. SCF: 168.7 + Time prior to 1st pass: 168.7 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545372 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266401144 -8.56D+01 3.67D-08 8.63D-13 167.1 - d= 0,ls=0.0,diis 2 -76.4266401144 -5.40D-13 1.55D-08 1.11D-13 167.5 + d= 0,ls=0.0,diis 1 -76.4266401343 -8.56D+01 4.92D-07 7.00D-10 169.1 + d= 0,ls=0.0,diis 2 -76.4266401343 -5.37D-11 1.10D-07 8.02D-10 169.5 - Total DFT energy = -76.426640114414 - One electron energy = -123.079457434172 - Coulomb energy = 46.758086719442 - Exchange-Corr. energy = -9.295422964404 - Nuclear repulsion energy = 9.190153564720 + Total DFT energy = -76.426640134306 + One electron energy = -123.079514280158 + Coulomb energy = 46.758150784973 + Exchange-Corr. energy = -9.295430905191 + Nuclear repulsion energy = 9.190154266070 - Numeric. integr. density = 10.000000015179 + Numeric. integr. density = 10.000000015174 Total iterative time = 0.8s @@ -153577,13 +117783,13 @@ m value: 0 standard basis set name: "aug-pc-2" center of mass -------------- - x = 0.00654188 y = -2.70717032 z = 0.00000000 + x = 0.00663888 y = -2.70720534 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.934453408873 -1.013522822248 0.000000000000 - -1.013522822248 5.592502010561 0.000000000000 - 0.000000000000 0.000000000000 2.131183241079 + 4.934059774232 -1.013419279714 0.000000000000 + -1.013419279714 5.592855646070 0.000000000000 + 0.000000000000 0.000000000000 2.131217151474 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -153595,18 +117801,8 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -153618,7 +117814,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -153631,15 +117826,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -153664,19 +117850,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -153698,21 +117871,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -153723,21 +117881,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -153750,17 +117893,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -153772,16 +117904,12 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -153798,7 +117926,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -153814,16 +117942,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -153835,13 +117953,10 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -153850,11 +117965,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -153876,7 +117986,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -153885,24 +117995,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -153924,7 +118022,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -153939,18 +118037,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -153975,30 +118061,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -154008,7 +118076,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -154017,14 +118085,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -154043,12 +118103,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -154057,8 +118111,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -154075,12 +118127,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -154098,13 +118144,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -154118,24 +118157,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -154147,6 +118173,7 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -154154,8 +118181,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -154168,30 +118193,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -154201,7 +118208,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -154209,17 +118216,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -154236,7 +118232,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -154275,12 +118271,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -154299,12 +118289,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -154338,13 +118322,13 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -154371,12 +118355,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -154405,13 +118383,13 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -154424,7 +118402,7 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + General Information ------------------- SCF calculation type: DFT @@ -154443,14 +118421,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -154465,7 +118443,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -154480,7 +118458,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -154489,12 +118467,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -154505,19 +118483,19 @@ m value: 0 standard basis set name: "aug-pc-2" atom coordinates gradient x y z x y z - 1 bqO -0.122251 2.891860 0.000000 -0.000002 0.000012 0.000000 - 2 bqH 1.543863 3.589102 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.104650 1.084106 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.105324 -2.635381 0.000000 0.000158 0.000121 0.000000 - 5 H -0.777334 -3.276844 -1.443138 -0.000082 -0.000081 -0.001195 - 6 H -0.777334 -3.276844 1.443138 -0.000082 -0.000081 0.001195 - + 1 bqO -0.122269 2.891833 0.000000 -0.000002 0.000012 0.000000 + 2 bqH 1.543873 3.589009 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.104574 1.084073 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.105435 -2.635433 0.000000 0.000159 0.000122 0.000000 + 5 H -0.777346 -3.276741 -1.443131 -0.000083 -0.000081 -0.001194 + 6 H -0.777346 -3.276741 1.443131 -0.000083 -0.000081 0.001194 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.79 | + | CPU | 0.01 | 0.94 | ---------------------------------------- - | WALL | 0.01 | 0.79 | + | WALL | 0.01 | 0.94 | ---------------------------------------- @@ -154525,24 +118503,24 @@ m value: 0 standard basis set name: "aug-pc-2" atom coordinates gradient x y z x y z - 1 O -0.122251 2.891860 0.000000 -0.000002 0.000004 0.000000 - 2 H 1.543863 3.589102 0.000000 0.000006 -0.000003 -0.000000 - 3 H 0.104650 1.084106 0.000000 -0.000005 -0.000004 -0.000000 - 4 O 0.105324 -2.635381 0.000000 0.000013 0.000007 0.000000 - 5 H -0.777334 -3.276844 -1.443138 -0.000005 -0.000002 0.000001 - 6 H -0.777334 -3.276844 1.443138 -0.000005 -0.000002 -0.000001 - - + 1 O -0.122269 2.891833 0.000000 -0.000002 0.000004 0.000000 + 2 H 1.543873 3.589009 0.000000 0.000006 -0.000003 -0.000000 + 3 H 0.104574 1.084073 0.000000 -0.000006 -0.000003 -0.000000 + 4 O 0.105435 -2.635433 0.000000 0.000014 0.000005 0.000000 + 5 H -0.777346 -3.276741 -1.443131 -0.000006 -0.000002 0.000002 + 6 H -0.777346 -3.276741 1.443131 -0.000006 -0.000002 -0.000002 - BSSE error = 0.000225164382 - Supermolecular energy = -152.860112766802 - Corrected energy = -152.859887602420 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000114931617 + Supermolecular energy = -152.860112772693 + Corrected energy = -152.859997841076 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -152.85988760 -3.8D-08 0.00001 0.00000 0.00055 0.00111 169.2 +@ 5 -152.85999784 2.2D-08 0.00001 0.00000 0.00049 0.00100 171.3 ok ok @@ -154551,58 +118529,38 @@ m value: 0 standard basis set name: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95576 0.00000 2 Stretch 1 3 0.96413 0.00000 - 3 Stretch 3 4 1.96827 -0.00000 + 3 Stretch 3 4 1.96828 -0.00000 4 Stretch 4 5 0.95739 0.00000 5 Stretch 4 6 0.95739 0.00000 - 6 Bend 1 3 4 172.85629 0.00001 - 7 Bend 2 1 3 105.55444 -0.00000 - 8 Bend 3 4 5 110.76081 0.00000 - 9 Bend 3 4 6 110.76081 0.00000 - 10 Bend 5 4 6 105.81560 -0.00000 - 11 Torsion 1 3 4 5 58.54567 -0.00000 - 12 Torsion 1 3 4 6 -58.54567 0.00000 + 6 Bend 1 3 4 172.86102 0.00001 + 7 Bend 2 1 3 105.55399 -0.00000 + 8 Bend 3 4 5 110.75404 -0.00000 + 9 Bend 3 4 6 110.75404 -0.00000 + 10 Bend 5 4 6 105.81492 -0.00000 + 11 Torsion 1 3 4 5 58.54106 -0.00000 + 12 Torsion 1 3 4 6 -58.54106 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + + Restricting overall step due to uphill motion. alpha= 0.90 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -154634,11 +118592,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -154663,18 +118616,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -154689,7 +118630,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -154778,12 +118718,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -154802,14 +118736,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -154839,9 +118765,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -154873,22 +118796,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -154913,12 +118820,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -154931,12 +118832,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -154955,12 +118850,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -154973,12 +118862,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -154991,23 +118874,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -155020,36 +118886,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -155067,43 +118909,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -155123,12 +118928,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -155261,29 +119060,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -155302,19 +119084,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -155379,18 +119148,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -155417,12 +119174,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -155436,12 +119187,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -155460,14 +119211,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -155480,7 +119231,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -155495,7 +119246,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -155511,91 +119262,91 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 169.3 - Time prior to 1st pass: 169.4 + + Time after variat. SCF: 171.5 + Time prior to 1st pass: 171.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545372 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126026 -1.89D+02 1.10D-05 1.43D-06 169.7 - d= 0,ls=0.0,diis 2 -152.8601127682 -1.66D-07 2.18D-06 4.45D-08 170.0 - d= 0,ls=0.0,diis 3 -152.8601127697 -1.46D-09 6.81D-07 4.69D-08 170.4 - d= 0,ls=0.0,diis 4 -152.8601127735 -3.81D-09 2.91D-07 6.42D-10 170.7 - d= 0,ls=0.0,diis 5 -152.8601127736 -6.68D-11 8.70D-08 2.10D-11 171.0 + d= 0,ls=0.0,diis 1 -152.8601126438 -1.89D+02 1.01D-05 1.04D-06 171.9 + d= 0,ls=0.0,diis 2 -152.8601127654 -1.22D-07 1.68D-06 2.76D-08 172.2 + d= 0,ls=0.0,diis 3 -152.8601127668 -1.34D-09 5.40D-07 2.66D-08 172.5 + d= 0,ls=0.0,diis 4 -152.8601127689 -2.14D-09 2.54D-07 4.48D-10 172.9 + d= 0,ls=0.0,diis 5 -152.8601127689 -4.62D-11 6.72D-08 1.95D-11 173.2 - Total DFT energy = -152.860112773577 - One electron energy = -282.495479655125 - Coulomb energy = 111.695368449422 - Exchange-Corr. energy = -18.599499765892 - Nuclear repulsion energy = 36.539498198017 + Total DFT energy = -152.860112768946 + One electron energy = -282.495285880113 + Coulomb energy = 111.695269908361 + Exchange-Corr. energy = -18.599497911499 + Nuclear repulsion energy = 36.539401114305 - Numeric. integr. density = 19.999999999724 + Numeric. integr. density = 19.999999999692 Total iterative time = 1.7s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00493342 y = 0.06097479 z = 0.00000000 + x = -0.00493763 y = 0.06103786 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.719146021856 -0.754377908947 0.000000000000 - -0.754377908947 8.243898061640 0.000000000000 - 0.000000000000 0.000000000000 284.567136181943 - - + 284.721910274480 -0.755533520035 0.000000000000 + -0.755533520035 8.243876604249 0.000000000000 + 0.000000000000 0.000000000000 284.569883625388 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06470506 1.53008922 0.00000000 - 2 H 1.0000 0.81667336 1.89973211 0.00000000 - 3 H 1.0000 0.05603495 0.57355680 0.00000000 - + 1 O 8.0000 -0.06469861 1.53013678 0.00000000 + 2 H 1.0000 0.81672639 1.89967017 0.00000000 + 3 H 1.0000 0.05593159 0.57359009 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -155604,26 +119355,26 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05569320 -1.39474714 0.00000000 - 2 H 1.0000 -0.41149609 -1.73400756 -0.76368180 - 3 H 1.0000 -0.41149609 -1.73400756 0.76368180 - + 1 O 8.0000 0.05568140 -1.39471448 0.00000000 + 2 H 1.0000 -0.41146825 -1.73403334 -0.76368158 + 3 H 1.0000 -0.41146825 -1.73403334 0.76368158 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -155632,149 +119383,12 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -155842,15 +119456,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -155875,13 +119480,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -155899,9 +119497,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -155933,12 +119528,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -156161,12 +119750,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -156239,24 +119822,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -156309,22 +119874,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -156356,7 +119905,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -156394,13 +119942,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -156437,12 +119978,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -156461,18 +119996,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -156491,7 +120014,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -156510,14 +120033,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -156530,7 +120053,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -156545,7 +120068,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -156561,60 +120084,52 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 171.2 - Time prior to 1st pass: 171.2 + Time after variat. SCF: 173.4 + Time prior to 1st pass: 173.4 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545372 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264769778 -8.56D+01 7.05D-06 1.06D-06 171.3 - d= 0,ls=0.0,diis 2 -76.4264770940 -1.16D-07 1.18D-06 1.47D-08 171.4 - d= 0,ls=0.0,diis 3 -76.4264770964 -2.39D-09 3.29D-07 4.24D-10 171.6 - d= 0,ls=0.0,diis 4 -76.4264770964 -6.36D-11 6.57D-08 4.94D-11 171.7 + d= 0,ls=0.0,diis 1 -76.4264770052 -8.56D+01 6.26D-06 8.31D-07 173.5 + d= 0,ls=0.0,diis 2 -76.4264770966 -9.14D-08 1.05D-06 1.16D-08 173.6 + d= 0,ls=0.0,diis 3 -76.4264770984 -1.88D-09 2.91D-07 3.31D-10 173.7 + d= 0,ls=0.0,diis 4 -76.4264770985 -5.03D-11 5.79D-08 3.75D-11 173.8 - Total DFT energy = -76.426477096422 - One electron energy = -123.035582545795 - Coulomb energy = 46.735202035355 - Exchange-Corr. energy = -9.292589299383 - Nuclear repulsion energy = 9.166492713401 + Total DFT energy = -76.426477098500 + One electron energy = -123.035573643687 + Coulomb energy = 46.735196105756 + Exchange-Corr. energy = -9.292588671869 + Nuclear repulsion energy = 9.166489111301 Numeric. integr. density = 10.000000013627 - Total iterative time = 0.5s + Total iterative time = 0.4s center of mass -------------- - x = -0.01630658 y = 2.82938918 z = 0.00000000 + x = -0.01630107 y = 2.82946596 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.715314116533 -0.875328912375 0.000000000000 - -0.875328912375 2.646031252835 0.000000000000 - 0.000000000000 0.000000000000 6.361345369368 - + 3.715091772806 -0.875432838221 0.000000000000 + -0.875432838221 2.646256889202 0.000000000000 + 0.000000000000 0.000000000000 6.361348662007 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -156634,10 +120149,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -156650,36 +120161,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -156716,12 +120197,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -156740,12 +120215,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -156764,7 +120233,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -156777,12 +120245,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -156794,6 +120256,7 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -156830,35 +120293,24 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -156868,8 +120320,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -156888,10 +120338,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -156901,12 +120347,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -156925,12 +120365,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -156953,13 +120387,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -156972,10 +120399,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -157000,9 +120423,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -157015,11 +120435,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -157034,12 +120449,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -157047,16 +120456,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -157082,12 +120481,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -157105,14 +120498,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -157154,11 +120539,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -157177,20 +120557,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -157213,13 +120579,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -157227,14 +120586,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -157246,16 +120597,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -157268,11 +120609,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -157293,12 +120629,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -157311,11 +120641,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -157328,12 +120653,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -157352,22 +120671,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -157386,12 +120689,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -157433,8 +120730,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -157460,7 +120755,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -157479,14 +120774,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -157501,7 +120796,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -157516,7 +120811,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -157532,32 +120827,32 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 171.8 - Time prior to 1st pass: 171.8 + Time after variat. SCF: 174.0 + Time prior to 1st pass: 174.0 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545372 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265918826 -8.56D+01 7.30D-06 1.21D-06 172.2 - d= 0,ls=0.0,diis 2 -76.4265920081 -1.25D-07 2.02D-06 3.95D-08 172.6 - d= 0,ls=0.0,diis 3 -76.4265920092 -1.12D-09 7.57D-07 4.31D-08 173.0 - d= 0,ls=0.0,diis 4 -76.4265920127 -3.49D-09 2.12D-07 3.63D-10 173.3 - d= 0,ls=0.0,diis 5 -76.4265920127 -4.15D-11 4.53D-08 1.53D-11 173.7 + d= 0,ls=0.0,diis 1 -76.4265919134 -8.56D+01 6.83D-06 9.48D-07 174.4 + d= 0,ls=0.0,diis 2 -76.4265920122 -9.88D-08 1.74D-06 2.91D-08 174.7 + d= 0,ls=0.0,diis 3 -76.4265920132 -1.01D-09 6.41D-07 3.05D-08 175.1 + d= 0,ls=0.0,diis 4 -76.4265920157 -2.46D-09 1.90D-07 3.16D-10 175.5 + d= 0,ls=0.0,diis 5 -76.4265920157 -3.57D-11 4.10D-08 1.22D-11 175.8 - Total DFT energy = -76.426592012742 - One electron energy = -123.037379729614 - Coulomb energy = 46.737242420626 - Exchange-Corr. energy = -9.292947417154 - Nuclear repulsion energy = 9.166492713401 + Total DFT energy = -76.426592015695 + One electron energy = -123.037372072157 + Coulomb energy = 46.737237899397 + Exchange-Corr. energy = -9.292946954237 + Nuclear repulsion energy = 9.166489111301 Numeric. integr. density = 10.000000014642 @@ -157567,36 +120862,18 @@ m value: 0 standard basis set name: "aug-pc-2" center of mass -------------- - x = -0.01630658 y = 2.82938918 z = 0.00000000 + x = -0.01630107 y = 2.82946596 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.715314116533 -0.875328912375 0.000000000000 - -0.875328912375 2.646031252835 0.000000000000 - 0.000000000000 0.000000000000 6.361345369368 - + 3.715091772806 -0.875432838221 0.000000000000 + -0.875432838221 2.646256889202 0.000000000000 + 0.000000000000 0.000000000000 6.361348662007 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -157640,30 +120917,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -157730,24 +120983,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -157760,24 +121001,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -157790,12 +121013,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -157844,12 +121061,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -157874,12 +121085,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -157892,12 +121097,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -157910,12 +121109,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -157988,24 +121181,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -158018,12 +121193,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -158048,12 +121217,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -158066,12 +121229,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -158084,12 +121241,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -158150,24 +121301,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -158180,12 +121319,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -158204,12 +121337,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -158258,12 +121385,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -158288,12 +121409,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -158318,12 +121433,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -158336,12 +121445,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -158354,12 +121457,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -158369,8 +121466,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -158383,38 +121478,10 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -158432,7 +121499,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -158451,14 +121518,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -158471,7 +121538,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -158486,7 +121553,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -158502,51 +121569,50 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 173.8 - Time prior to 1st pass: 173.8 + Time after variat. SCF: 176.0 + Time prior to 1st pass: 176.0 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545362 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298489 -8.56D+01 3.21D-06 1.17D-07 174.0 - d= 0,ls=0.0,diis 2 -76.4265298609 -1.20D-08 4.01D-07 2.03D-09 174.1 - d= 0,ls=0.0,diis 3 -76.4265298612 -2.62D-10 1.90D-07 2.20D-10 174.2 + d= 0,ls=0.0,diis 1 -76.4265298608 -8.56D+01 7.43D-07 5.56D-09 176.1 + d= 0,ls=0.0,diis 2 -76.4265298614 -5.58D-10 1.20D-07 1.43D-10 176.2 - Total DFT energy = -76.426529861206 - One electron energy = -123.078064585456 - Coulomb energy = 46.756402283162 - Exchange-Corr. energy = -9.295103972610 - Nuclear repulsion energy = 9.190236413698 + Total DFT energy = -76.426529861376 + One electron energy = -123.078086530053 + Coulomb energy = 46.756439907551 + Exchange-Corr. energy = -9.295108709861 + Nuclear repulsion energy = 9.190225470986 Numeric. integr. density = 10.000000014547 - Total iterative time = 0.4s + Total iterative time = 0.2s center of mass -------------- - x = 0.00643973 y = -2.70743960 z = 0.00000000 + x = 0.00642581 y = -2.70739024 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.933709861835 -1.013195965185 0.000000000000 - -1.013195965185 5.593207523921 0.000000000000 - 0.000000000000 0.000000000000 2.131009484203 - + 4.933961041596 -1.013284495703 0.000000000000 + -1.013284495703 5.592968386525 0.000000000000 + 0.000000000000 0.000000000000 2.131026174780 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -158554,151 +121620,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -158742,45 +121663,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -158826,9 +121708,14 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -158910,73 +121797,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -159238,14 +122058,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -159275,6 +122087,32 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -159400,7 +122238,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -159419,14 +122257,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -159441,7 +122279,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -159456,7 +122294,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -159472,30 +122310,30 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 174.3 - Time prior to 1st pass: 174.3 + Time after variat. SCF: 176.3 + Time prior to 1st pass: 176.3 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545362 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266400636 -8.56D+01 7.12D-06 2.18D-07 174.7 - d= 0,ls=0.0,diis 2 -76.4266401076 -4.40D-08 1.00D-06 5.58D-09 175.1 - d= 0,ls=0.0,diis 3 -76.4266401084 -7.54D-10 2.69D-07 3.27D-09 175.5 + d= 0,ls=0.0,diis 1 -76.4266400774 -8.56D+01 6.61D-06 8.89D-08 176.7 + d= 0,ls=0.0,diis 2 -76.4266401032 -2.59D-08 5.33D-07 1.43D-09 177.1 + d= 0,ls=0.0,diis 3 -76.4266401037 -4.57D-10 1.81D-07 1.51D-10 177.4 - Total DFT energy = -76.426640108396 - One electron energy = -123.079492448598 - Coulomb energy = 46.758031615735 - Exchange-Corr. energy = -9.295415689231 - Nuclear repulsion energy = 9.190236413698 + Total DFT energy = -76.426640103687 + One electron energy = -123.079611173252 + Coulomb energy = 46.758179348126 + Exchange-Corr. energy = -9.295433749546 + Nuclear repulsion energy = 9.190225470986 Numeric. integr. density = 10.000000015181 @@ -159505,82 +122343,82 @@ m value: 0 standard basis set name: "aug-pc-2" center of mass -------------- - x = 0.00643973 y = -2.70743960 z = 0.00000000 + x = 0.00642581 y = -2.70739024 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.933709861835 -1.013195965185 0.000000000000 - -1.013195965185 5.593207523921 0.000000000000 - 0.000000000000 0.000000000000 2.131009484203 + 4.933961041596 -1.013284495703 0.000000000000 + -1.013284495703 5.592968386525 0.000000000000 + 0.000000000000 0.000000000000 2.131026174780 - BSSE error = 0.000225163511 - Supermolecular energy = -152.860112773577 - Corrected energy = -152.859887610067 + BSSE error = 0.000114917196 + Supermolecular energy = -152.860112768946 + Corrected energy = -152.859997851750 Line search: - step= 1.00 grad=-1.3D-08 hess= 5.5D-09 energy= -152.859888 mode=accept - new step= 1.00 predicted energy= -152.859888 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + step= 0.90 grad=-1.6D-08 hess= 4.8D-09 energy= -152.859998 mode=accept + new step= 0.90 predicted energy= -152.859998 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 6 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06470506 1.53008922 0.00000000 - 2 H 1.0000 0.81667336 1.89973211 0.00000000 - 3 H 1.0000 0.05603495 0.57355680 0.00000000 - 4 O 8.0000 0.05569320 -1.39474714 0.00000000 - 5 H 1.0000 -0.41149609 -1.73400756 -0.76368180 - 6 H 1.0000 -0.41149609 -1.73400756 0.76368180 - + 1 O 8.0000 -0.06469861 1.53013678 0.00000000 + 2 H 1.0000 0.81672639 1.89967017 0.00000000 + 3 H 1.0000 0.05593159 0.57359009 0.00000000 + 4 O 8.0000 0.05568140 -1.39471448 0.00000000 + 5 H 1.0000 -0.41146825 -1.73403334 -0.76368158 + 6 H 1.0000 -0.41146825 -1.73403334 0.76368158 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5394981980 + + Effective nuclear repulsion energy (a.u.) 36.5394011143 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0422897000 0.1663155815 0.0000000000 - + -0.0423605228 0.1673767439 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -159612,12 +122450,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -159636,43 +122468,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -159729,6 +122524,13 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -159738,27 +122540,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -159770,16 +122551,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -159829,6 +122600,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -159840,6 +122617,37 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -159886,6 +122694,13 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -159899,53 +122714,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -159984,12 +122758,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -160000,78 +122768,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -160099,8 +122801,12 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -160108,6 +122814,61 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -160145,88 +122906,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -160263,75 +122942,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -160435,12 +123045,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -160459,14 +123069,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -160479,7 +123089,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -160494,7 +123104,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -160510,69 +123120,69 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 175.7 - Time prior to 1st pass: 175.7 + + Time after variat. SCF: 177.7 + Time prior to 1st pass: 177.7 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545362 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127735 -1.89D+02 3.22D-08 2.33D-12 176.1 - d= 0,ls=0.0,diis 2 -152.8601127736 -4.65D-11 7.21D-09 3.20D-12 176.4 + d= 0,ls=0.0,diis 1 -152.8601127689 -1.89D+02 3.74D-08 4.46D-12 178.1 + d= 0,ls=0.0,diis 2 -152.8601127689 -4.77D-11 1.04D-08 6.67D-12 178.5 - Total DFT energy = -152.860112773580 - One electron energy = -282.495478546779 - Coulomb energy = 111.695367247067 - Exchange-Corr. energy = -18.599499671885 - Nuclear repulsion energy = 36.539498198017 + Total DFT energy = -152.860112768947 + One electron energy = -282.495284659156 + Coulomb energy = 111.695268600512 + Exchange-Corr. energy = -18.599497824608 + Nuclear repulsion energy = 36.539401114305 - Numeric. integr. density = 19.999999999724 + Numeric. integr. density = 19.999999999692 Total iterative time = 0.7s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00493342 y = 0.06097479 z = 0.00000000 + x = -0.00493763 y = 0.06103786 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.719146021856 -0.754377908947 0.000000000000 - -0.754377908947 8.243898061640 0.000000000000 - 0.000000000000 0.000000000000 284.567136181943 + 284.721910274480 -0.755533520035 0.000000000000 + -0.755533520035 8.243876604249 0.000000000000 + 0.000000000000 0.000000000000 284.569883625388 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -160604,18 +123214,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -160626,30 +123224,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -160658,36 +123232,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -160700,12 +123250,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -160742,14 +123286,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -160771,18 +123307,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -160793,12 +123317,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -160820,10 +123338,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -160847,8 +123361,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -160856,21 +123368,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -160883,39 +123380,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -160934,21 +123398,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -160981,7 +123430,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -160992,26 +123440,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -161053,22 +123481,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -161130,12 +123542,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -161171,10 +123577,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -161187,10 +123589,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -161252,12 +123650,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -161269,16 +123661,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -161400,6 +123782,7 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -161408,12 +123791,11 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + General Information ------------------- SCF calculation type: DFT @@ -161432,14 +123814,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -161452,7 +123834,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -161467,7 +123849,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -161476,12 +123858,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -161493,39 +123875,39 @@ m value: 0 standard basis set name: "aug-pc-2" atom coordinates gradient x y z x y z - 1 O -0.122275 2.891449 0.000000 0.000022 -0.000004 0.000000 - 2 H 1.543289 3.589973 0.000000 -0.000005 0.000012 0.000000 - 3 H 0.105891 1.083865 0.000000 -0.000006 0.000094 0.000000 - 4 O 0.105245 -2.635690 0.000000 -0.000019 -0.000056 0.000000 - 5 H -0.777615 -3.276799 -1.443149 0.000003 -0.000022 0.000015 - 6 H -0.777615 -3.276799 1.443149 0.000003 -0.000022 -0.000015 - + 1 O -0.122263 2.891539 0.000000 0.000022 -0.000004 0.000000 + 2 H 1.543389 3.589856 0.000000 -0.000004 0.000012 0.000000 + 3 H 0.105695 1.083928 0.000000 -0.000006 0.000093 0.000000 + 4 O 0.105223 -2.635628 0.000000 -0.000017 -0.000055 0.000000 + 5 H -0.777562 -3.276848 -1.443149 0.000003 -0.000023 0.000014 + 6 H -0.777562 -3.276848 1.443149 0.000003 -0.000023 -0.000014 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06470506 1.53008922 0.00000000 - 2 H 1.0000 0.81667336 1.89973211 0.00000000 - 3 H 1.0000 0.05603495 0.57355680 0.00000000 - + 1 O 8.0000 -0.06469861 1.53013678 0.00000000 + 2 H 1.0000 0.81672639 1.89967017 0.00000000 + 3 H 1.0000 0.05593159 0.57359009 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -161534,26 +123916,26 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05569320 -1.39474714 0.00000000 - 2 H 1.0000 -0.41149609 -1.73400756 -0.76368180 - 3 H 1.0000 -0.41149609 -1.73400756 0.76368180 - + 1 O 8.0000 0.05568140 -1.39471448 0.00000000 + 2 H 1.0000 -0.41146825 -1.73403334 -0.76368158 + 3 H 1.0000 -0.41146825 -1.73403334 0.76368158 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -161562,23 +123944,12 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -161592,11 +123963,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -161615,18 +123981,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -161639,24 +123993,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -161664,20 +124005,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -161690,35 +124017,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -161731,16 +124029,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -161759,12 +124047,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -161785,11 +124067,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -161817,7 +124094,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -161849,15 +124125,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -161918,11 +124185,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -161983,18 +124245,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -162026,12 +124276,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -162080,11 +124324,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -162127,18 +124366,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -162157,24 +124384,15 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -162200,15 +124418,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -162217,24 +124431,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -162283,18 +124485,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -162313,33 +124503,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -162380,15 +124549,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -162403,12 +124563,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -162421,7 +124575,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -162440,14 +124594,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -162460,7 +124614,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -162475,7 +124629,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -162491,29 +124645,29 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 178.0 - Time prior to 1st pass: 178.0 + Time after variat. SCF: 180.2 + Time prior to 1st pass: 180.2 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545362 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770964 -8.56D+01 2.31D-08 5.58D-12 178.1 - d= 0,ls=0.0,diis 2 -76.4264770964 3.27D-13 1.21D-08 8.80D-12 178.3 + d= 0,ls=0.0,diis 1 -76.4264770985 -8.56D+01 1.79D-08 3.26D-12 180.3 + d= 0,ls=0.0,diis 2 -76.4264770985 2.84D-13 9.19D-09 5.09D-12 180.4 - Total DFT energy = -76.426477096426 - One electron energy = -123.035583363177 - Coulomb energy = 46.735202956684 - Exchange-Corr. energy = -9.292589403334 - Nuclear repulsion energy = 9.166492713401 + Total DFT energy = -76.426477098503 + One electron energy = -123.035574295774 + Coulomb energy = 46.735196839520 + Exchange-Corr. energy = -9.292588753551 + Nuclear repulsion energy = 9.166489111301 Numeric. integr. density = 10.000000013627 @@ -162523,13 +124677,13 @@ m value: 0 standard basis set name: "aug-pc-2" center of mass -------------- - x = -0.01630658 y = 2.82938918 z = 0.00000000 + x = -0.01630107 y = 2.82946596 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.715314116533 -0.875328912375 0.000000000000 - -0.875328912375 2.646031252835 0.000000000000 - 0.000000000000 0.000000000000 6.361345369368 + 3.715091772806 -0.875432838221 0.000000000000 + -0.875432838221 2.646256889202 0.000000000000 + 0.000000000000 0.000000000000 6.361348662007 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -162561,12 +124715,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -162597,27 +124745,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -162625,43 +124757,17 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -162681,29 +124787,11 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -162727,12 +124815,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -162765,33 +124847,16 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -162823,19 +124888,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -162849,23 +124901,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -162876,15 +124911,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" @@ -162893,26 +124919,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -162924,29 +124936,18 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -162958,21 +124959,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -162984,11 +124970,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -163006,15 +124988,13 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -163038,13 +125018,13 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -163065,12 +125045,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -163092,13 +125066,13 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -163116,6 +125090,8 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -163141,19 +125117,11 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -163209,12 +125177,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -163290,12 +125252,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -163329,12 +125285,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -163346,7 +125296,7 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + General Information ------------------- SCF calculation type: DFT @@ -163365,14 +125315,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -163385,7 +125335,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -163400,7 +125350,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -163409,188 +125359,38 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O -0.122275 2.891449 0.000000 0.000431 0.007879 -0.000000 - 2 H 1.543289 3.589973 0.000000 -0.001016 0.000019 -0.000000 - 3 H 0.105891 1.083865 0.000000 0.000585 -0.007898 0.000000 - + 1 O -0.122263 2.891539 0.000000 0.000430 0.007880 -0.000000 + 2 H 1.543389 3.589856 0.000000 -0.001015 0.000018 -0.000000 + 3 H 0.105695 1.083928 0.000000 0.000585 -0.007898 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.07 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.07 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -163604,12 +125404,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -163628,14 +125422,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -163672,12 +125458,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -163701,10 +125481,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -163940,12 +125716,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -163988,14 +125758,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -164008,18 +125770,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -164081,16 +125831,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -164144,18 +125884,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -164168,12 +125896,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -164198,13 +125920,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -164223,12 +125938,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -164241,11 +125950,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -164270,10 +125974,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -164291,8 +125991,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -164318,7 +126016,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -164337,14 +126035,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -164359,7 +126057,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -164374,7 +126072,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -164390,29 +126088,29 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 178.7 - Time prior to 1st pass: 178.7 + Time after variat. SCF: 181.0 + Time prior to 1st pass: 181.0 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545362 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265920127 -8.56D+01 1.11D-08 9.57D-14 179.2 - d= 0,ls=0.0,diis 2 -76.4265920127 2.70D-13 3.08D-09 9.67D-15 179.5 + d= 0,ls=0.0,diis 1 -76.4265920157 -8.56D+01 1.00D-08 7.73D-14 181.4 + d= 0,ls=0.0,diis 2 -76.4265920157 2.84D-14 2.80D-09 7.78D-15 181.8 - Total DFT energy = -76.426592012744 - One electron energy = -123.037378519043 - Coulomb energy = 46.737241020355 - Exchange-Corr. energy = -9.292947227456 - Nuclear repulsion energy = 9.166492713401 + Total DFT energy = -76.426592015696 + One electron energy = -123.037370907414 + Coulomb energy = 46.737236555452 + Exchange-Corr. energy = -9.292946775035 + Nuclear repulsion energy = 9.166489111301 Numeric. integr. density = 10.000000014642 @@ -164422,13 +126120,13 @@ m value: 0 standard basis set name: "aug-pc-2" center of mass -------------- - x = -0.01630658 y = 2.82938918 z = 0.00000000 + x = -0.01630107 y = 2.82946596 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.715314116533 -0.875328912375 0.000000000000 - -0.875328912375 2.646031252835 0.000000000000 - 0.000000000000 0.000000000000 6.361345369368 + 3.715091772806 -0.875432838221 0.000000000000 + -0.875432838221 2.646256889202 0.000000000000 + 0.000000000000 0.000000000000 6.361348662007 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -164490,24 +126188,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -164538,12 +126218,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -164556,18 +126230,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -164586,18 +126248,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -164619,7 +126269,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -164634,14 +126284,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -164665,33 +126307,19 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -164707,7 +126335,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -164715,8 +126343,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -164724,15 +126350,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -164746,6 +126363,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -164759,7 +126377,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -164774,16 +126392,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -164796,25 +126404,16 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -164833,15 +126432,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -164856,14 +126446,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -164877,10 +126459,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -164892,12 +126470,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -164907,7 +126479,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -164976,30 +126548,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -165015,7 +126563,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -165024,10 +126572,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -165050,15 +126594,13 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -165081,28 +126623,10 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -165120,12 +126644,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -165156,32 +126674,16 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -165189,18 +126691,10 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -165216,29 +126710,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -165252,12 +126728,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -165269,7 +126739,7 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + General Information ------------------- SCF calculation type: DFT @@ -165288,14 +126758,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -165310,7 +126780,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -165325,7 +126795,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -165334,12 +126804,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -165350,277 +126820,25 @@ m value: 0 standard basis set name: "aug-pc-2" atom coordinates gradient x y z x y z - 1 O -0.122275 2.891449 0.000000 0.000453 0.007864 -0.000000 - 2 H 1.543289 3.589973 0.000000 -0.001030 0.000025 0.000000 - 3 H 0.105891 1.083865 0.000000 0.000581 -0.007828 -0.000000 - 4 bqO 0.105245 -2.635690 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.777615 -3.276799 -1.443149 0.000000 -0.000004 0.000001 - 6 bqH -0.777615 -3.276799 1.443149 0.000000 -0.000004 -0.000001 - + 1 O -0.122263 2.891539 0.000000 0.000453 0.007865 -0.000000 + 2 H 1.543389 3.589856 0.000000 -0.001030 0.000025 0.000000 + 3 H 0.105695 1.083928 0.000000 0.000581 -0.007828 -0.000000 + 4 bqO 0.105223 -2.635628 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.777562 -3.276848 -1.443149 0.000000 -0.000004 0.000001 + 6 bqH -0.777562 -3.276848 1.443149 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.77 | + | CPU | 0.01 | 0.92 | ---------------------------------------- - | WALL | 0.01 | 0.77 | + | WALL | 0.01 | 0.92 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -165712,27 +126930,18 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -165748,6 +126957,8 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -165755,6 +126966,78 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -165959,47 +127242,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -166222,7 +127464,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -166241,14 +127483,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -166261,7 +127503,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -166276,7 +127518,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -166292,45 +127534,45 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 181.3 - Time prior to 1st pass: 181.3 + Time after variat. SCF: 183.7 + Time prior to 1st pass: 183.7 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545362 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298612 -8.56D+01 1.17D-07 1.03D-10 181.4 - d= 0,ls=0.0,diis 2 -76.4265298612 4.43D-12 5.33D-08 1.62D-10 181.6 + d= 0,ls=0.0,diis 1 -76.4265298614 -8.56D+01 1.03D-07 9.95D-11 183.8 + d= 0,ls=0.0,diis 2 -76.4265298614 4.85D-12 5.04D-08 1.59D-10 183.9 - Total DFT energy = -76.426529861218 - One electron energy = -123.078064482808 - Coulomb energy = 46.756402164546 - Exchange-Corr. energy = -9.295103956654 - Nuclear repulsion energy = 9.190236413698 + Total DFT energy = -76.426529861381 + One electron energy = -123.078097152138 + Coulomb energy = 46.756451880115 + Exchange-Corr. energy = -9.295110060344 + Nuclear repulsion energy = 9.190225470986 Numeric. integr. density = 10.000000014547 - Total iterative time = 0.3s + Total iterative time = 0.2s center of mass -------------- - x = 0.00643973 y = -2.70743960 z = 0.00000000 + x = 0.00642581 y = -2.70739024 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.933709861835 -1.013195965185 0.000000000000 - -1.013195965185 5.593207523921 0.000000000000 - 0.000000000000 0.000000000000 2.131009484203 + 4.933961041596 -1.013284495703 0.000000000000 + -1.013284495703 5.592968386525 0.000000000000 + 0.000000000000 0.000000000000 2.131026174780 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -166386,24 +127628,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -166512,18 +127742,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -166536,30 +127754,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -166656,12 +127850,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -166674,12 +127862,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -166710,12 +127892,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -166740,18 +127916,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -166776,12 +127940,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -166818,7 +127976,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -166831,12 +127988,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -166861,12 +128012,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -166879,12 +128024,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -166897,24 +128036,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -166927,29 +128054,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -166974,12 +128084,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -166992,12 +128096,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -167010,15 +128108,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -167043,24 +128132,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -167073,38 +128150,11 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -167112,23 +128162,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -167153,25 +128186,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -167190,14 +128204,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -167210,7 +128224,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -167225,7 +128239,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -167234,12 +128248,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -167250,142 +128264,22 @@ m value: 0 standard basis set name: "aug-pc-2" atom coordinates gradient x y z x y z - 1 O 0.105245 -2.635690 0.000000 0.000155 0.000113 0.000000 - 2 H -0.777615 -3.276799 -1.443149 -0.000078 -0.000056 -0.001198 - 3 H -0.777615 -3.276799 1.443149 -0.000078 -0.000056 0.001198 - + 1 O 0.105223 -2.635628 0.000000 0.000157 0.000114 0.000000 + 2 H -0.777562 -3.276848 -1.443149 -0.000078 -0.000057 -0.001199 + 3 H -0.777562 -3.276848 1.443149 -0.000078 -0.000057 0.001199 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.07 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.07 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -167789,12 +128683,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -167891,12 +128779,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -167957,12 +128839,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -168017,96 +128893,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -168119,7 +128905,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -168138,14 +128924,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -168160,7 +128946,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -168175,7 +128961,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -168191,29 +128977,29 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 182.0 - Time prior to 1st pass: 182.0 + Time after variat. SCF: 184.5 + Time prior to 1st pass: 184.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545362 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266401087 -8.56D+01 2.33D-07 2.62D-10 182.5 - d= 0,ls=0.0,diis 2 -76.4266401087 5.09D-12 7.22D-08 3.95D-10 182.8 + d= 0,ls=0.0,diis 1 -76.4266401037 -8.56D+01 8.27D-08 1.01D-10 184.9 + d= 0,ls=0.0,diis 2 -76.4266401037 3.94D-12 5.50D-08 1.60D-10 185.2 - Total DFT energy = -76.426640108651 - One electron energy = -123.079568467458 - Coulomb energy = 46.758118217989 - Exchange-Corr. energy = -9.295426272880 - Nuclear repulsion energy = 9.190236413698 + Total DFT energy = -76.426640103694 + One electron energy = -123.079615809960 + Coulomb energy = 46.758184642808 + Exchange-Corr. energy = -9.295434407529 + Nuclear repulsion energy = 9.190225470986 Numeric. integr. density = 10.000000015181 @@ -168223,13 +129009,13 @@ m value: 0 standard basis set name: "aug-pc-2" center of mass -------------- - x = 0.00643973 y = -2.70743960 z = 0.00000000 + x = 0.00642581 y = -2.70739024 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.933709861835 -1.013195965185 0.000000000000 - -1.013195965185 5.593207523921 0.000000000000 - 0.000000000000 0.000000000000 2.131009484203 + 4.933961041596 -1.013284495703 0.000000000000 + -1.013284495703 5.592968386525 0.000000000000 + 0.000000000000 0.000000000000 2.131026174780 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -168261,12 +129047,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -168297,20 +129077,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -168323,16 +129089,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -168345,10 +129101,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -168391,18 +129143,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -168426,16 +129166,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -168454,10 +129184,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -168548,16 +129274,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -168575,7 +129291,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -168670,14 +129385,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -168717,13 +129424,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -168742,12 +129442,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -168766,12 +129460,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -168796,21 +129484,10 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -168824,15 +129501,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -168845,7 +129513,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -168872,37 +129539,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -168921,30 +129563,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -168981,9 +129599,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -169014,63 +129629,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -169089,14 +129647,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -169111,7 +129669,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -169126,7 +129684,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -169135,12 +129693,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -169151,19 +129709,19 @@ m value: 0 standard basis set name: "aug-pc-2" atom coordinates gradient x y z x y z - 1 bqO -0.122275 2.891449 0.000000 -0.000002 0.000012 0.000000 - 2 bqH 1.543289 3.589973 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.105891 1.083865 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.105245 -2.635690 0.000000 0.000145 0.000111 0.000000 - 5 H -0.777615 -3.276799 -1.443149 -0.000076 -0.000076 -0.001190 - 6 H -0.777615 -3.276799 1.443149 -0.000076 -0.000076 0.001190 - + 1 bqO -0.122263 2.891539 0.000000 -0.000002 0.000012 0.000000 + 2 bqH 1.543389 3.589856 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.105695 1.083928 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.105223 -2.635628 0.000000 0.000147 0.000112 0.000000 + 5 H -0.777562 -3.276848 -1.443149 -0.000076 -0.000076 -0.001191 + 6 H -0.777562 -3.276848 1.443149 -0.000076 -0.000076 0.001191 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.79 | + | CPU | 0.01 | 0.93 | ---------------------------------------- - | WALL | 0.01 | 0.79 | + | WALL | 0.01 | 0.93 | ---------------------------------------- @@ -169171,24 +129729,24 @@ m value: 0 standard basis set name: "aug-pc-2" atom coordinates gradient x y z x y z - 1 O -0.122275 2.891449 0.000000 0.000002 -0.000001 0.000000 - 2 H 1.543289 3.589973 0.000000 -0.000001 -0.000003 -0.000000 - 3 H 0.105891 1.083865 0.000000 0.000000 0.000002 -0.000000 - 4 O 0.105245 -2.635690 0.000000 -0.000004 -0.000001 0.000000 - 5 H -0.777615 -3.276799 -1.443149 0.000001 0.000001 0.000005 - 6 H -0.777615 -3.276799 1.443149 0.000001 0.000001 -0.000005 - - + 1 O -0.122263 2.891539 0.000000 0.000002 -0.000000 0.000000 + 2 H 1.543389 3.589856 0.000000 -0.000000 -0.000003 -0.000000 + 3 H 0.105695 1.083928 0.000000 -0.000001 0.000002 -0.000000 + 4 O 0.105223 -2.635628 0.000000 -0.000002 -0.000000 0.000000 + 5 H -0.777562 -3.276848 -1.443149 0.000001 0.000001 0.000005 + 6 H -0.777562 -3.276848 1.443149 0.000001 0.000001 -0.000005 - BSSE error = 0.000225163749 - Supermolecular energy = -152.860112773580 - Corrected energy = -152.859887609831 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000114917193 + Supermolecular energy = -152.860112768947 + Corrected energy = -152.859997851754 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -152.85988761 -7.4D-09 0.00001 0.00000 0.00042 0.00124 184.5 +@ 6 -152.85999785 -1.1D-08 0.00000 0.00000 0.00037 0.00112 187.1 ok ok @@ -169197,55 +129755,37 @@ m value: 0 standard basis set name: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95575 -0.00000 2 Stretch 1 3 0.96412 -0.00000 3 Stretch 3 4 1.96830 -0.00000 - 4 Stretch 4 5 0.95738 -0.00001 - 5 Stretch 4 6 0.95738 -0.00001 - 6 Bend 1 3 4 172.79584 0.00000 - 7 Bend 2 1 3 105.55856 -0.00000 - 8 Bend 3 4 5 110.75966 0.00000 - 9 Bend 3 4 6 110.75966 0.00000 - 10 Bend 5 4 6 105.81830 -0.00000 - 11 Torsion 1 3 4 5 58.54663 -0.00000 - 12 Torsion 1 3 4 6 -58.54663 0.00000 + 4 Stretch 4 5 0.95738 -0.00000 + 5 Stretch 4 6 0.95738 -0.00000 + 6 Bend 1 3 4 172.80508 0.00000 + 7 Bend 2 1 3 105.55801 -0.00000 + 8 Bend 3 4 5 110.76198 0.00000 + 9 Bend 3 4 6 110.76198 0.00000 + 10 Bend 5 4 6 105.81806 -0.00000 + 11 Torsion 1 3 4 5 58.54792 -0.00000 + 12 Torsion 1 3 4 6 -58.54792 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -169259,12 +129799,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -169319,25 +129853,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -169356,25 +129877,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -169392,15 +129894,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -169420,48 +129913,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -169481,54 +129937,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -169544,7 +129958,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -169559,18 +129973,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -169595,12 +129997,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -169613,16 +130009,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -169634,8 +130020,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -169649,12 +130033,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -169664,7 +130042,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -169718,7 +130096,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -169727,10 +130105,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -169740,9 +130114,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -169763,18 +130135,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -169805,7 +130165,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -169890,13 +130249,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -169939,12 +130291,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -169957,11 +130303,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -169980,12 +130321,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -170063,11 +130398,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Summary of "ao basis" -> "ao basis" (spherical) @@ -170082,12 +130412,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -170106,14 +130436,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -170126,7 +130456,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -170141,7 +130471,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -170157,89 +130487,89 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 184.7 - Time prior to 1st pass: 184.7 + + Time after variat. SCF: 187.3 + Time prior to 1st pass: 187.3 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545362 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127447 -1.89D+02 4.28D-06 3.41D-07 185.1 - d= 0,ls=0.0,diis 2 -152.8601127823 -3.77D-08 1.26D-06 1.38D-08 185.4 - d= 0,ls=0.0,diis 3 -152.8601127826 -2.22D-10 4.17D-07 1.56D-08 185.7 + d= 0,ls=0.0,diis 1 -152.8601127170 -1.89D+02 5.78D-06 5.76D-07 187.7 + d= 0,ls=0.0,diis 2 -152.8601127812 -6.42D-08 1.64D-06 2.32D-08 188.0 + d= 0,ls=0.0,diis 3 -152.8601127816 -3.65D-10 5.35D-07 2.64D-08 188.3 - Total DFT energy = -152.860112782563 - One electron energy = -282.495291284427 - Coulomb energy = 111.695269768375 - Exchange-Corr. energy = -18.599488668503 - Nuclear repulsion energy = 36.539397401992 + Total DFT energy = -152.860112781559 + One electron energy = -282.495337939646 + Coulomb energy = 111.695301085315 + Exchange-Corr. energy = -18.599491794326 + Nuclear repulsion energy = 36.539415867098 - Numeric. integr. density = 19.999999997583 + Numeric. integr. density = 19.999999999763 Total iterative time = 1.0s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00489545 y = 0.06079526 z = 0.00000000 + x = -0.00490024 y = 0.06080799 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.718312538439 -0.747996722005 0.000000000000 - -0.747996722005 8.244411856785 0.000000000000 - 0.000000000000 0.000000000000 284.566620962115 - - + 284.718130886722 -0.748726815234 0.000000000000 + -0.748726815234 8.244346722134 0.000000000000 + 0.000000000000 0.000000000000 284.566389985254 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06472445 1.52997656 0.00000000 - 2 H 1.0000 0.81654904 1.89987733 0.00000000 - 3 H 1.0000 0.05626797 0.57347207 0.00000000 - + 1 O 8.0000 -0.06472286 1.52998354 0.00000000 + 2 H 1.0000 0.81655604 1.89987087 0.00000000 + 3 H 1.0000 0.05625647 0.57347783 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -170248,26 +130578,26 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05576088 -1.39486282 0.00000000 - 2 H 1.0000 -0.41157458 -1.73392363 -0.76369069 - 3 H 1.0000 -0.41157458 -1.73392363 0.76369069 - + 1 O 8.0000 0.05575321 -1.39485361 0.00000000 + 2 H 1.0000 -0.41156929 -1.73393138 -0.76368997 + 3 H 1.0000 -0.41156929 -1.73393138 0.76368997 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -170276,18 +130606,11 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -170296,17 +130619,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -170331,18 +130643,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -170352,11 +130652,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -170381,10 +130676,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -170398,10 +130689,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -170414,59 +130701,18 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -170485,11 +130731,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -170502,25 +130743,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -170564,9 +130786,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -170579,15 +130798,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -170601,12 +130811,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -170631,28 +130835,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -170665,9 +130847,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -170680,13 +130859,10 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -170725,12 +130901,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -170740,9 +130910,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -170758,12 +130925,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -170775,9 +130936,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -170854,16 +131012,12 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -170878,10 +131032,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -170931,13 +131081,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -170980,7 +131123,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -170998,10 +131140,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -171025,6 +131163,7 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -171044,24 +131183,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -171072,21 +131198,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -171096,15 +131207,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -171135,7 +131237,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -171154,14 +131256,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -171174,7 +131276,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -171189,7 +131291,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -171205,82 +131307,58 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 185.9 - Time prior to 1st pass: 185.9 + Time after variat. SCF: 188.5 + Time prior to 1st pass: 188.5 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545362 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770053 -8.56D+01 2.66D-06 1.50D-07 186.1 - d= 0,ls=0.0,diis 2 -76.4264770217 -1.65D-08 4.54D-07 2.12D-09 186.2 - d= 0,ls=0.0,diis 3 -76.4264770221 -3.35D-10 1.31D-07 1.43D-10 186.3 + d= 0,ls=0.0,diis 1 -76.4264769972 -8.56D+01 3.66D-06 2.85D-07 188.6 + d= 0,ls=0.0,diis 2 -76.4264770286 -3.14D-08 6.20D-07 4.00D-09 188.7 + d= 0,ls=0.0,diis 3 -76.4264770293 -6.41D-10 1.76D-07 1.89D-10 188.9 - Total DFT energy = -76.426477022078 - One electron energy = -123.035535187208 - Coulomb energy = 46.735189757009 - Exchange-Corr. energy = -9.292587566367 - Nuclear repulsion energy = 9.166455974487 + Total DFT energy = -76.426477029260 + One electron energy = -123.035539908114 + Coulomb energy = 46.735191422162 + Exchange-Corr. energy = -9.292587779708 + Nuclear repulsion energy = 9.166459236400 Numeric. integr. density = 10.000000013629 - Total iterative time = 0.4s + Total iterative time = 0.3s center of mass -------------- - x = -0.01632762 y = 2.82920650 z = 0.00000000 + x = -0.01632542 y = 2.82921814 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.715875716916 -0.875110204571 0.000000000000 - -0.875110204571 2.645525607853 0.000000000000 - 0.000000000000 0.000000000000 6.361401324769 - + 3.715844914642 -0.875121365307 0.000000000000 + -0.875121365307 2.645551599004 0.000000000000 + 0.000000000000 0.000000000000 6.361396513647 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -171293,18 +131371,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -171359,12 +131425,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -171389,12 +131449,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -171403,9 +131457,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -171413,12 +131464,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -171430,11 +131475,8 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -171467,19 +131509,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -171491,17 +131520,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -171527,24 +131545,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -171563,18 +131563,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -171599,11 +131587,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -171627,13 +131610,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -171647,10 +131623,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -171663,10 +131635,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -171708,35 +131676,19 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -171767,9 +131719,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -171788,10 +131737,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -171833,8 +131778,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -171854,12 +131797,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -171887,7 +131824,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -171932,12 +131869,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -171960,7 +131891,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -171980,27 +131910,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -172012,17 +131921,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -172043,31 +131941,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -172085,11 +131964,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Summary of "ao basis" -> "ao basis" (spherical) @@ -172103,7 +131977,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -172122,14 +131996,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -172144,7 +132018,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -172159,7 +132033,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -172175,32 +132049,32 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 186.4 - Time prior to 1st pass: 186.4 + Time after variat. SCF: 189.0 + Time prior to 1st pass: 189.0 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545362 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265919154 -8.56D+01 2.61D-06 1.75D-07 186.8 - d= 0,ls=0.0,diis 2 -76.4265919333 -1.79D-08 8.83D-07 7.44D-09 187.2 - d= 0,ls=0.0,diis 3 -76.4265919333 -6.72D-11 3.36D-07 9.03D-09 187.6 + d= 0,ls=0.0,diis 1 -76.4265919061 -8.56D+01 3.62D-06 3.32D-07 189.4 + d= 0,ls=0.0,diis 2 -76.4265919401 -3.40D-08 1.18D-06 1.34D-08 189.8 + d= 0,ls=0.0,diis 3 -76.4265919402 -1.57D-10 4.52D-07 1.61D-08 190.2 - Total DFT energy = -76.426591933339 - One electron energy = -123.037513596269 - Coulomb energy = 46.737436537532 - Exchange-Corr. energy = -9.292970849089 - Nuclear repulsion energy = 9.166455974487 + Total DFT energy = -76.426591940248 + One electron energy = -123.037584883793 + Coulomb energy = 46.737514010626 + Exchange-Corr. energy = -9.292980303482 + Nuclear repulsion energy = 9.166459236400 - Numeric. integr. density = 10.000000014643 + Numeric. integr. density = 10.000000014655 Total iterative time = 1.2s @@ -172208,138 +132082,18 @@ m value: 0 standard basis set name: "aug-pc-2" center of mass -------------- - x = -0.01632762 y = 2.82920650 z = 0.00000000 + x = -0.01632542 y = 2.82921814 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.715875716916 -0.875110204571 0.000000000000 - -0.875110204571 2.645525607853 0.000000000000 - 0.000000000000 0.000000000000 6.361401324769 - + 3.715844914642 -0.875121365307 0.000000000000 + -0.875121365307 2.645551599004 0.000000000000 + 0.000000000000 0.000000000000 6.361396513647 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -172347,12 +132101,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -172395,12 +132143,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -172425,12 +132167,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -172461,12 +132197,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -172551,12 +132281,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -172773,12 +132497,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -172959,12 +132677,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -172995,72 +132707,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -173073,7 +132719,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -173092,14 +132738,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -173112,7 +132758,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -173127,7 +132773,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -173143,75 +132789,51 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 187.7 - Time prior to 1st pass: 187.7 + Time after variat. SCF: 190.3 + Time prior to 1st pass: 190.3 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545352 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054804 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298041 -8.56D+01 3.69D-06 1.55D-07 187.8 - d= 0,ls=0.0,diis 2 -76.4265298200 -1.59D-08 4.67D-07 2.69D-09 187.9 - d= 0,ls=0.0,diis 3 -76.4265298204 -3.51D-10 2.19D-07 2.79D-10 188.1 + d= 0,ls=0.0,diis 1 -76.4265298005 -8.56D+01 4.42D-06 2.22D-07 190.4 + d= 0,ls=0.0,diis 2 -76.4265298234 -2.29D-08 5.47D-07 3.76D-09 190.5 + d= 0,ls=0.0,diis 3 -76.4265298239 -5.09D-10 2.59D-07 2.26D-10 190.6 - Total DFT energy = -76.426529820396 - One electron energy = -123.077988407322 - Coulomb energy = 46.756401378855 - Exchange-Corr. energy = -9.295103835775 - Nuclear repulsion energy = 9.190161043846 + Total DFT energy = -76.426529823908 + One electron energy = -123.077995924415 + Coulomb energy = 46.756400093976 + Exchange-Corr. energy = -9.295103672309 + Nuclear repulsion energy = 9.190169678839 Numeric. integr. density = 10.000000014546 - Total iterative time = 0.4s + Total iterative time = 0.3s center of mass -------------- - x = 0.00653671 y = -2.70761598 z = 0.00000000 + x = 0.00652495 y = -2.70760217 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.932942126556 -1.012916668164 0.000000000000 - -1.012916668164 5.594178489583 0.000000000000 - 0.000000000000 0.000000000000 2.131017183030 - + 4.933007707134 -1.012939203605 0.000000000000 + -1.012939203605 5.594093109887 0.000000000000 + 0.000000000000 0.000000000000 2.131013193420 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -173225,37 +132847,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -173268,18 +132865,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -173294,17 +132879,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -173317,15 +132891,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -173339,11 +132904,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -173404,12 +132964,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -173452,16 +133006,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -173491,15 +133035,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -173519,38 +133054,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -173621,18 +133129,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -173662,8 +133158,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -173689,12 +133183,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -173707,12 +133195,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -173736,10 +133218,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -173771,17 +133249,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -173806,12 +133273,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -173839,18 +133300,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -173869,18 +133321,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -173888,15 +133333,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -173921,14 +133357,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -173947,12 +133375,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -173988,10 +133410,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -174041,7 +133459,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -174060,14 +133478,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -174082,7 +133500,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -174097,7 +133515,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -174113,30 +133531,30 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 188.2 - Time prior to 1st pass: 188.2 + Time after variat. SCF: 190.8 + Time prior to 1st pass: 190.8 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545352 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266400617 -8.56D+01 3.16D-06 1.67D-07 188.6 - d= 0,ls=0.0,diis 2 -76.4266400822 -2.05D-08 9.40D-07 5.38D-09 189.0 - d= 0,ls=0.0,diis 3 -76.4266400825 -2.96D-10 2.88D-07 4.68D-09 189.4 + d= 0,ls=0.0,diis 1 -76.4266400526 -8.56D+01 4.11D-06 2.46D-07 191.2 + d= 0,ls=0.0,diis 2 -76.4266400841 -3.15D-08 1.18D-06 8.40D-09 191.6 + d= 0,ls=0.0,diis 3 -76.4266400846 -4.31D-10 3.63D-07 7.60D-09 192.0 - Total DFT energy = -76.426640082518 - One electron energy = -123.079337336066 - Coulomb energy = 46.757940846176 - Exchange-Corr. energy = -9.295404636474 - Nuclear repulsion energy = 9.190161043846 + Total DFT energy = -76.426640084567 + One electron energy = -123.079313596405 + Coulomb energy = 46.757903957732 + Exchange-Corr. energy = -9.295400124732 + Nuclear repulsion energy = 9.190169678839 Numeric. integr. density = 10.000000015178 @@ -174146,106 +133564,82 @@ m value: 0 standard basis set name: "aug-pc-2" center of mass -------------- - x = 0.00653671 y = -2.70761598 z = 0.00000000 + x = 0.00652495 y = -2.70760217 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.932942126556 -1.012916668164 0.000000000000 - -1.012916668164 5.594178489583 0.000000000000 - 0.000000000000 0.000000000000 2.131017183030 + 4.933007707134 -1.012939203605 0.000000000000 + -1.012939203605 5.594093109887 0.000000000000 + 0.000000000000 0.000000000000 2.131013193420 - BSSE error = 0.000225173382 - Supermolecular energy = -152.860112782563 - Corrected energy = -152.859887609181 + BSSE error = 0.000114910988 + Supermolecular energy = -152.860112781559 + Corrected energy = -152.859997870571 Line search: - step= 1.00 grad=-1.3D-09 hess= 2.0D-09 energy= -152.859888 mode=accept - new step= 1.00 predicted energy= -152.859888 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + step= 1.00 grad=-2.2D-09 hess=-1.7D-08 energy= -152.859998 mode=accept + new step= 1.00 predicted energy= -152.859998 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 7 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06472445 1.52997656 0.00000000 - 2 H 1.0000 0.81654904 1.89987733 0.00000000 - 3 H 1.0000 0.05626797 0.57347207 0.00000000 - 4 O 8.0000 0.05576088 -1.39486282 0.00000000 - 5 H 1.0000 -0.41157458 -1.73392363 -0.76369069 - 6 H 1.0000 -0.41157458 -1.73392363 0.76369069 - + 1 O 8.0000 -0.06472286 1.52998354 0.00000000 + 2 H 1.0000 0.81655604 1.89987087 0.00000000 + 3 H 1.0000 0.05625647 0.57347783 0.00000000 + 4 O 8.0000 0.05575321 -1.39485361 0.00000000 + 5 H 1.0000 -0.41156929 -1.73393138 -0.76368997 + 6 H 1.0000 -0.41156929 -1.73393138 0.76368997 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5393974020 + + Effective nuclear repulsion energy (a.u.) 36.5394158671 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0416508952 0.1632951238 0.0000000000 - + -0.0417313545 0.1635092783 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -174277,18 +133671,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -174313,18 +133695,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -174339,18 +133709,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -174385,12 +133743,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -174403,12 +133755,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -174424,12 +133770,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -174463,11 +133803,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -174479,12 +133814,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -174505,29 +133834,12 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -174559,7 +133871,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -174572,21 +133883,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -174598,18 +133900,13 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -174628,11 +133925,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -174693,12 +133985,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -174710,11 +133996,9 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -174722,7 +134006,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -174846,9 +134129,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -174865,12 +134145,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -174901,12 +134175,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -174925,42 +134193,18 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -174979,12 +134223,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -175015,54 +134253,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -175076,12 +134266,12 @@ m value: 0 standard basis set name: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -175100,14 +134290,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -175120,7 +134310,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -175135,7 +134325,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -175151,69 +134341,69 @@ m value: 0 standard basis set name: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 189.6 - Time prior to 1st pass: 189.6 + + Time after variat. SCF: 192.3 + Time prior to 1st pass: 192.3 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545352 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127838 -1.89D+02 1.85D-07 1.60D-10 190.0 - d= 0,ls=0.0,diis 2 -152.8601127838 -1.50D-11 4.40D-08 2.22D-10 190.3 + d= 0,ls=0.0,diis 1 -152.8601127837 -1.89D+02 2.38D-07 2.61D-10 192.6 + d= 0,ls=0.0,diis 2 -152.8601127837 -1.44D-11 5.57D-08 3.60D-10 192.9 - Total DFT energy = -152.860112783837 - One electron energy = -282.495298123872 - Coulomb energy = 111.695276377495 - Exchange-Corr. energy = -18.599488439452 - Nuclear repulsion energy = 36.539397401992 + Total DFT energy = -152.860112783717 + One electron energy = -282.495335753165 + Coulomb energy = 111.695297043622 + Exchange-Corr. energy = -18.599489941272 + Nuclear repulsion energy = 36.539415867098 - Numeric. integr. density = 19.999999997583 + Numeric. integr. density = 19.999999999763 Total iterative time = 0.7s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00489545 y = 0.06079526 z = 0.00000000 + x = -0.00490024 y = 0.06080799 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.718312538439 -0.747996722005 0.000000000000 - -0.747996722005 8.244411856785 0.000000000000 - 0.000000000000 0.000000000000 284.566620962115 + 284.718130886722 -0.748726815234 0.000000000000 + -0.748726815234 8.244346722134 0.000000000000 + 0.000000000000 0.000000000000 284.566389985254 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -175269,18 +134459,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -175293,23 +134471,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -175329,12 +134495,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -175353,18 +134513,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -175390,22 +134538,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -175419,12 +134551,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -175434,14 +134560,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -175466,31 +134584,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -175502,18 +134600,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -175522,10 +134608,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -175533,18 +134615,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -175557,59 +134627,17 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -175629,18 +134657,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -175662,12 +134678,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -175680,13 +134690,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -175710,7 +134714,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -175752,7 +134756,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -175770,12 +134774,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -175784,13 +134783,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -175815,18 +134807,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -175848,8 +134834,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -175864,10 +134848,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -175911,13 +134891,10 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -175932,12 +134909,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -175965,7 +134936,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -175979,9 +134950,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -175992,7 +134960,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -176001,11 +134969,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -176024,12 +134987,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -176047,14 +135004,7 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -176073,14 +135023,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -176093,7 +135043,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -176108,7 +135058,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -176117,12 +135067,24 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -176134,39 +135096,39 @@ m value: 0 standard basis set name: "aug-pc-2" atom coordinates gradient x y z x y z - 1 O -0.122311 2.891236 0.000000 0.000020 -0.000003 0.000000 - 2 H 1.543054 3.590248 0.000000 -0.000002 0.000015 0.000000 - 3 H 0.106331 1.083705 0.000000 -0.000005 0.000090 0.000000 - 4 O 0.105373 -2.635909 0.000000 -0.000013 -0.000053 0.000000 - 5 H -0.777763 -3.276641 -1.443166 0.000001 -0.000024 0.000007 - 6 H -0.777763 -3.276641 1.443166 0.000001 -0.000024 -0.000007 - + 1 O -0.122308 2.891250 0.000000 0.000020 -0.000003 0.000000 + 2 H 1.543067 3.590235 0.000000 -0.000002 0.000014 0.000000 + 3 H 0.106309 1.083716 0.000000 -0.000005 0.000091 0.000000 + 4 O 0.105358 -2.635891 0.000000 -0.000014 -0.000054 0.000000 + 5 H -0.777753 -3.276655 -1.443165 0.000001 -0.000024 0.000008 + 6 H -0.777753 -3.276655 1.443165 0.000001 -0.000024 -0.000008 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.66 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06472445 1.52997656 0.00000000 - 2 H 1.0000 0.81654904 1.89987733 0.00000000 - 3 H 1.0000 0.05626797 0.57347207 0.00000000 - + 1 O 8.0000 -0.06472286 1.52998354 0.00000000 + 2 H 1.0000 0.81655604 1.89987087 0.00000000 + 3 H 1.0000 0.05625647 0.57347783 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -176175,26 +135137,26 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05576088 -1.39486282 0.00000000 - 2 H 1.0000 -0.41157458 -1.73392363 -0.76369069 - 3 H 1.0000 -0.41157458 -1.73392363 0.76369069 - + 1 O 8.0000 0.05575321 -1.39485361 0.00000000 + 2 H 1.0000 -0.41156929 -1.73393138 -0.76368997 + 3 H 1.0000 -0.41156929 -1.73393138 0.76368997 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -176203,34 +135165,12 @@ m value: 0 standard basis set name: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -176274,19 +135214,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -176306,12 +135238,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -176390,12 +135316,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -176414,18 +135334,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -176456,12 +135364,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -176484,16 +135386,8 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -176505,9 +135399,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -176527,16 +135418,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -176567,12 +135448,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -176584,13 +135459,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -176604,40 +135472,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -176694,22 +135528,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -176732,15 +135550,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -176753,12 +135562,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -176771,12 +135574,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -176801,12 +135598,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -176825,15 +135616,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -176852,16 +135634,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -176880,12 +135652,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -176958,26 +135724,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -177008,14 +135754,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -177033,10 +135771,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -177062,7 +135796,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -177081,14 +135815,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -177101,7 +135835,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -177116,7 +135850,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -177132,56 +135866,45 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 191.9 - Time prior to 1st pass: 191.9 + Time after variat. SCF: 194.6 + Time prior to 1st pass: 194.6 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545352 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770221 -8.56D+01 7.90D-08 6.75D-11 192.1 - d= 0,ls=0.0,diis 2 -76.4264770221 2.86D-12 4.20D-08 1.06D-10 192.2 + d= 0,ls=0.0,diis 1 -76.4264770293 -8.56D+01 8.48D-08 7.96D-11 194.7 + d= 0,ls=0.0,diis 2 -76.4264770293 2.96D-12 4.50D-08 1.17D-10 194.8 - Total DFT energy = -76.426477022086 - One electron energy = -123.035537260016 - Coulomb energy = 46.735192114277 - Exchange-Corr. energy = -9.292587850834 - Nuclear repulsion energy = 9.166455974487 + Total DFT energy = -76.426477029275 + One electron energy = -123.035543931460 + Coulomb energy = 46.735196000992 + Exchange-Corr. energy = -9.292588335207 + Nuclear repulsion energy = 9.166459236400 Numeric. integr. density = 10.000000013629 - Total iterative time = 0.3s + Total iterative time = 0.2s center of mass -------------- - x = -0.01632762 y = 2.82920650 z = 0.00000000 + x = -0.01632542 y = 2.82921814 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.715875716916 -0.875110204571 0.000000000000 - -0.875110204571 2.645525607853 0.000000000000 - 0.000000000000 0.000000000000 6.361401324769 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 3.715844914642 -0.875121365307 0.000000000000 + -0.875121365307 2.645551599004 0.000000000000 + 0.000000000000 0.000000000000 6.361396513647 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -177219,13 +135942,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -177249,7 +135965,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -177257,24 +135972,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -177299,12 +136002,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -177323,12 +136020,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -177345,17 +136036,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -177374,11 +136054,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -177387,12 +136062,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -177423,17 +136092,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -177470,12 +136128,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -177488,12 +136140,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -177506,12 +136152,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -177536,14 +136176,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -177556,12 +136188,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -177578,11 +136204,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -177603,12 +136224,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -177679,17 +136294,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -177698,49 +136302,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -177784,12 +136350,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -177809,16 +136369,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -177850,12 +136400,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -177874,20 +136418,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -177906,24 +136436,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -177936,12 +136454,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -178000,18 +136512,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + General Information ------------------- SCF calculation type: DFT @@ -178030,14 +136536,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -178050,7 +136556,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -178065,7 +136571,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -178074,12 +136580,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -178090,34 +136596,22 @@ m value: 0 standard basis set name: "aug-pc-2" atom coordinates gradient x y z x y z - 1 O -0.122311 2.891236 0.000000 0.000428 0.007881 -0.000000 - 2 H 1.543054 3.590248 0.000000 -0.001013 0.000022 -0.000000 - 3 H 0.106331 1.083705 0.000000 0.000585 -0.007903 0.000000 - + 1 O -0.122308 2.891250 0.000000 0.000428 0.007880 -0.000000 + 2 H 1.543067 3.590235 0.000000 -0.001013 0.000022 -0.000000 + 3 H 0.106309 1.083716 0.000000 0.000585 -0.007903 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.07 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.07 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -178143,41 +136637,18 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -178190,62 +136661,18 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -178258,9 +136685,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -178272,13 +136696,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -178292,18 +136709,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -178316,12 +136721,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -178332,11 +136731,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -178350,18 +136744,12 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -178387,18 +136775,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -178408,8 +136784,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -178447,18 +136821,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -178482,12 +136844,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -178497,24 +136853,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -178533,12 +136871,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -178617,18 +136949,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -178665,12 +136985,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -178701,17 +137015,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -178735,12 +137038,11 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -178753,6 +137055,7 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -178765,7 +137068,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -178780,19 +137082,11 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -178805,16 +137099,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -178832,10 +137116,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -178888,7 +137168,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -178908,8 +137188,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -178959,7 +137237,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -178978,14 +137256,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -179000,7 +137278,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -179015,7 +137293,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -179031,31 +137309,31 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 192.7 - Time prior to 1st pass: 192.7 + Time after variat. SCF: 195.4 + Time prior to 1st pass: 195.4 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545352 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265919341 -8.56D+01 9.36D-08 3.59D-11 193.1 - d= 0,ls=0.0,diis 2 -76.4265919341 -1.75D-12 2.33D-08 4.15D-11 193.4 + d= 0,ls=0.0,diis 1 -76.4265919416 -8.56D+01 1.30D-07 7.29D-11 195.8 + d= 0,ls=0.0,diis 2 -76.4265919416 -2.27D-12 3.36D-08 8.64D-11 196.2 - Total DFT energy = -76.426591934071 - One electron energy = -123.037330361463 - Coulomb energy = 46.737227860167 - Exchange-Corr. energy = -9.292945407263 - Nuclear repulsion energy = 9.166455974487 + Total DFT energy = -76.426591941554 + One electron energy = -123.037341766944 + Coulomb energy = 46.737237139986 + Exchange-Corr. energy = -9.292946550996 + Nuclear repulsion energy = 9.166459236400 - Numeric. integr. density = 10.000000014643 + Numeric. integr. density = 10.000000014655 Total iterative time = 0.8s @@ -179063,13 +137341,13 @@ m value: 0 standard basis set name: "aug-pc-2" center of mass -------------- - x = -0.01632762 y = 2.82920650 z = 0.00000000 + x = -0.01632542 y = 2.82921814 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.715875716916 -0.875110204571 0.000000000000 - -0.875110204571 2.645525607853 0.000000000000 - 0.000000000000 0.000000000000 6.361401324769 + 3.715844914642 -0.875121365307 0.000000000000 + -0.875121365307 2.645551599004 0.000000000000 + 0.000000000000 0.000000000000 6.361396513647 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -179143,22 +137421,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -179170,10 +137432,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -179186,10 +137444,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -179235,12 +137489,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -179251,19 +137499,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -179276,12 +137511,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -179300,20 +137529,10 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -179321,9 +137540,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -179343,22 +137559,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -179395,12 +137595,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -179419,12 +137613,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -179444,16 +137632,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -179464,13 +137642,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -179479,10 +137651,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -179492,7 +137660,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -179525,18 +137693,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -179549,22 +137705,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -179577,20 +137723,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -179615,12 +137747,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -179639,12 +137765,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -179653,6 +137773,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -179675,17 +137796,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -179695,21 +137805,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -179723,16 +137818,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -179742,9 +137827,6 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -179754,14 +137836,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -179797,12 +137871,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -179833,21 +137901,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -179871,9 +137924,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -179910,7 +137960,7 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + General Information ------------------- SCF calculation type: DFT @@ -179929,14 +137979,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -179951,7 +138001,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -179966,7 +138016,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -179975,12 +138025,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -179991,37 +138041,25 @@ m value: 0 standard basis set name: "aug-pc-2" atom coordinates gradient x y z x y z - 1 O -0.122311 2.891236 0.000000 0.000450 0.007865 -0.000000 - 2 H 1.543054 3.590248 0.000000 -0.001028 0.000029 0.000000 - 3 H 0.106331 1.083705 0.000000 0.000581 -0.007833 -0.000000 - 4 bqO 0.105373 -2.635909 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.777763 -3.276641 -1.443166 0.000000 -0.000004 0.000001 - 6 bqH -0.777763 -3.276641 1.443166 0.000000 -0.000004 -0.000001 - + 1 O -0.122308 2.891250 0.000000 0.000450 0.007865 -0.000000 + 2 H 1.543067 3.590235 0.000000 -0.001028 0.000029 0.000000 + 3 H 0.106309 1.083716 0.000000 0.000581 -0.007832 -0.000000 + 4 bqO 0.105358 -2.635891 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.777753 -3.276655 -1.443165 0.000000 -0.000004 0.000001 + 6 bqH -0.777753 -3.276655 1.443165 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.78 | + | CPU | 0.00 | 0.92 | ---------------------------------------- - | WALL | 0.01 | 0.78 | + | WALL | 0.01 | 0.92 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -180185,12 +138223,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -180215,16 +138247,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -180285,30 +138307,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -180333,12 +138331,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -180381,50 +138373,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -180437,24 +138391,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -180467,24 +138409,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -180497,24 +138427,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -180539,12 +138457,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -180575,9 +138487,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -180590,26 +138499,11 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -180617,12 +138511,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -180677,30 +138565,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -180743,18 +138607,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -180767,12 +138619,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -180809,24 +138655,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -180839,12 +138667,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -180863,7 +138685,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -180882,14 +138704,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -180902,7 +138724,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -180917,7 +138739,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -180933,45 +138755,45 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 195.2 - Time prior to 1st pass: 195.2 + Time after variat. SCF: 198.1 + Time prior to 1st pass: 198.1 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545352 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298204 -8.56D+01 1.36D-07 1.33D-10 195.3 - d= 0,ls=0.0,diis 2 -76.4265298204 4.93D-12 6.05D-08 2.10D-10 195.5 + d= 0,ls=0.0,diis 1 -76.4265298239 -8.56D+01 1.29D-07 1.02D-10 198.2 + d= 0,ls=0.0,diis 2 -76.4265298239 3.10D-12 5.30D-08 1.50D-10 198.3 - Total DFT energy = -76.426529820413 - One electron energy = -123.077989161246 - Coulomb energy = 46.756402230464 - Exchange-Corr. energy = -9.295103933477 - Nuclear repulsion energy = 9.190161043846 + Total DFT energy = -76.426529823930 + One electron energy = -123.077999783736 + Coulomb energy = 46.756404481786 + Exchange-Corr. energy = -9.295104200818 + Nuclear repulsion energy = 9.190169678839 Numeric. integr. density = 10.000000014546 - Total iterative time = 0.3s + Total iterative time = 0.2s center of mass -------------- - x = 0.00653671 y = -2.70761598 z = 0.00000000 + x = 0.00652495 y = -2.70760217 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.932942126556 -1.012916668164 0.000000000000 - -1.012916668164 5.594178489583 0.000000000000 - 0.000000000000 0.000000000000 2.131017183030 + 4.933007707134 -1.012939203605 0.000000000000 + -1.012939203605 5.594093109887 0.000000000000 + 0.000000000000 0.000000000000 2.131013193420 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -181021,10 +138843,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -181043,22 +138861,12 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -181083,18 +138891,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -181107,13 +138903,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -181126,12 +138915,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -181150,18 +138933,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -181178,8 +138949,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -181205,7 +138974,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -181216,12 +138984,9 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -181234,12 +138999,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -181299,9 +139058,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -181309,18 +139065,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -181333,16 +139077,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -181372,14 +139106,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -181417,22 +139143,13 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -181447,17 +139164,7 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -181478,18 +139185,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -181513,16 +139208,12 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -181536,16 +139227,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -181555,14 +139236,12 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -181601,48 +139280,18 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -181661,7 +139310,6 @@ m value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -181675,23 +139323,12 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -181716,13 +139353,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -181773,46 +139403,10 @@ m value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -181831,14 +139425,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -181851,7 +139445,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -181866,7 +139460,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -181875,12 +139469,12 @@ m value: 0 standard basis set name: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -181891,22 +139485,52 @@ m value: 0 standard basis set name: "aug-pc-2" atom coordinates gradient x y z x y z - 1 O 0.105373 -2.635909 0.000000 0.000162 0.000117 0.000000 - 2 H -0.777763 -3.276641 -1.443166 -0.000081 -0.000059 -0.001206 - 3 H -0.777763 -3.276641 1.443166 -0.000081 -0.000059 0.001206 - + 1 O 0.105358 -2.635891 0.000000 0.000161 0.000117 0.000000 + 2 H -0.777753 -3.276655 -1.443165 -0.000081 -0.000058 -0.001205 + 3 H -0.777753 -3.276655 1.443165 -0.000081 -0.000058 0.001205 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.07 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.07 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -181944,58 +139568,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -182006,86 +139578,6 @@ m value: 0 standard basis set name: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -182220,132 +139712,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -182466,12 +139832,84 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -182562,30 +140000,6 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -182628,54 +140042,6 @@ m value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -182760,7 +140126,7 @@ m value: 0 standard basis set name: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -182779,14 +140145,14 @@ m value: 0 standard basis set name: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -182801,7 +140167,7 @@ m value: 0 standard basis set name: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -182816,7 +140182,7 @@ m value: 0 standard basis set name: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -182832,29 +140198,29 @@ m value: 0 standard basis set name: "aug-pc-2" - Time after variat. SCF: 195.9 - Time prior to 1st pass: 195.9 + Time after variat. SCF: 198.9 + Time prior to 1st pass: 198.9 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545352 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266400829 -8.56D+01 1.76D-07 1.23D-10 196.4 - d= 0,ls=0.0,diis 2 -76.4266400829 -4.55D-13 4.75D-08 1.75D-10 196.8 + d= 0,ls=0.0,diis 1 -76.4266400852 -8.56D+01 2.11D-07 1.76D-10 199.3 + d= 0,ls=0.0,diis 2 -76.4266400852 -1.39D-12 5.61D-08 2.47D-10 199.7 - Total DFT energy = -76.426640082898 - One electron energy = -123.079451100768 - Coulomb energy = 46.758070419613 - Exchange-Corr. energy = -9.295420445590 - Nuclear repulsion energy = 9.190161043846 + Total DFT energy = -76.426640085186 + One electron energy = -123.079461177105 + Coulomb energy = 46.758072045852 + Exchange-Corr. energy = -9.295420632771 + Nuclear repulsion energy = 9.190169678839 Numeric. integr. density = 10.000000015178 @@ -182864,13 +140230,13 @@ m value: 0 standard basis set name: "aug-pc-2" center of mass -------------- - x = 0.00653671 y = -2.70761598 z = 0.00000000 + x = 0.00652495 y = -2.70760217 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.932942126556 -1.012916668164 0.000000000000 - -1.012916668164 5.594178489583 0.000000000000 - 0.000000000000 0.000000000000 2.131017183030 + 4.933007707134 -1.012939203605 0.000000000000 + -1.012939203605 5.594093109887 0.000000000000 + 0.000000000000 0.000000000000 2.131013193420 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -182878,23 +140244,11 @@ m value: 0 standard basis set name: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set n - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 -ame: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -183010,12 +140364,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -183028,18 +140376,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -183064,18 +140400,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -183088,14 +140412,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -183148,30 +140464,8 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -183208,12 +140502,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -183249,7 +140537,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -183286,10 +140573,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -183326,7 +140609,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -183334,11 +140616,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -183382,12 +140659,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -183496,19 +140767,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -183521,58 +140779,11 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set n - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - -ame: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -183593,18 +140804,6 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -183621,13 +140820,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -183646,18 +140838,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -183670,48 +140850,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -183730,14 +140868,14 @@ ame: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -183752,7 +140890,7 @@ ame: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -183767,7 +140905,7 @@ ame: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -183776,12 +140914,12 @@ ame: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -183792,19 +140930,19 @@ ame: "aug-pc-2" atom coordinates gradient x y z x y z - 1 bqO -0.122311 2.891236 0.000000 -0.000002 0.000012 0.000000 - 2 bqH 1.543054 3.590248 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.106331 1.083705 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.105373 -2.635909 0.000000 0.000152 0.000116 0.000000 - 5 H -0.777763 -3.276641 -1.443166 -0.000079 -0.000078 -0.001198 - 6 H -0.777763 -3.276641 1.443166 -0.000079 -0.000078 0.001198 - + 1 bqO -0.122308 2.891250 0.000000 -0.000002 0.000012 0.000000 + 2 bqH 1.543067 3.590235 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.106309 1.083716 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.105358 -2.635891 0.000000 0.000151 0.000115 0.000000 + 5 H -0.777753 -3.276655 -1.443165 -0.000079 -0.000078 -0.001197 + 6 H -0.777753 -3.276655 1.443165 -0.000079 -0.000078 0.001197 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.79 | + | CPU | 0.01 | 0.94 | ---------------------------------------- - | WALL | 0.01 | 0.79 | + | WALL | 0.01 | 0.94 | ---------------------------------------- @@ -183812,24 +140950,24 @@ ame: "aug-pc-2" atom coordinates gradient x y z x y z - 1 O -0.122311 2.891236 0.000000 -0.000001 0.000001 0.000000 - 2 H 1.543054 3.590248 0.000000 0.000002 0.000000 -0.000000 - 3 H 0.106331 1.083705 0.000000 0.000001 -0.000001 -0.000000 - 4 O 0.105373 -2.635909 0.000000 0.000001 0.000002 0.000000 - 5 H -0.777763 -3.276641 -1.443166 -0.000002 -0.000001 -0.000002 - 6 H -0.777763 -3.276641 1.443166 -0.000002 -0.000001 0.000002 - - + 1 O -0.122308 2.891250 0.000000 -0.000001 0.000000 0.000000 + 2 H 1.543067 3.590235 0.000000 0.000002 0.000000 -0.000000 + 3 H 0.106309 1.083716 0.000000 0.000001 -0.000001 -0.000000 + 4 O 0.105358 -2.635891 0.000000 0.000000 0.000001 0.000000 + 5 H -0.777753 -3.276655 -1.443165 -0.000001 -0.000000 -0.000001 + 6 H -0.777753 -3.276655 1.443165 -0.000001 -0.000000 0.000001 - BSSE error = 0.000225174471 - Supermolecular energy = -152.860112783837 - Corrected energy = -152.859887609367 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000114912279 + Supermolecular energy = -152.860112783717 + Corrected energy = -152.859997871438 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -152.85988761 4.6D-10 0.00000 0.00000 0.00018 0.00044 198.5 +@ 7 -152.85999787 -2.0D-08 0.00000 0.00000 0.00023 0.00061 201.6 ok ok @@ -183838,7 +140976,7 @@ ame: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95576 0.00000 @@ -183846,41 +140984,29 @@ ame: "aug-pc-2" 3 Stretch 3 4 1.96833 -0.00000 4 Stretch 4 5 0.95739 0.00000 5 Stretch 4 6 0.95739 0.00000 - 6 Bend 1 3 4 172.77594 -0.00000 - 7 Bend 2 1 3 105.56016 0.00000 - 8 Bend 3 4 5 110.74922 0.00000 - 9 Bend 3 4 6 110.74922 0.00000 + 6 Bend 1 3 4 172.77683 -0.00000 + 7 Bend 2 1 3 105.56008 -0.00000 + 8 Bend 3 4 5 110.75027 0.00000 + 9 Bend 3 4 6 110.75027 0.00000 10 Bend 5 4 6 105.81884 0.00000 - 11 Torsion 1 3 4 5 58.54050 0.00000 - 12 Torsion 1 3 4 6 -58.54050 -0.00000 + 11 Torsion 1 3 4 5 58.54114 0.00000 + 12 Torsion 1 3 4 6 -58.54114 -0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -183948,12 +141074,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -183972,12 +141092,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -184008,16 +141122,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -184033,8 +141137,6 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -184042,11 +141144,6 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -184054,23 +141151,10 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -184080,48 +141164,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -184134,34 +141176,17 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -184175,19 +141200,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -184218,10 +141230,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -184234,22 +141242,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -184260,7 +141252,6 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -184280,16 +141271,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -184297,13 +141278,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -184357,10 +141331,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -184428,24 +141398,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -184536,12 +141488,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -184554,12 +141500,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -184578,12 +141518,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -184596,17 +141530,11 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -184632,12 +141560,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -184684,18 +141606,6 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -184723,12 +141633,12 @@ ame: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -184747,14 +141657,14 @@ ame: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -184767,7 +141677,7 @@ ame: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -184782,7 +141692,7 @@ ame: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -184798,88 +141708,88 @@ ame: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 198.7 - Time prior to 1st pass: 198.7 + + Time after variat. SCF: 201.8 + Time prior to 1st pass: 201.8 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545352 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127863 -1.89D+02 4.31D-07 4.94D-09 199.1 - d= 0,ls=0.0,diis 2 -152.8601127868 -5.50D-10 2.34D-07 3.27D-10 199.4 + d= 0,ls=0.0,diis 1 -152.8601127853 -1.89D+02 5.56D-07 8.32D-09 202.1 + d= 0,ls=0.0,diis 2 -152.8601127862 -8.80D-10 2.74D-07 4.50D-10 202.5 - Total DFT energy = -152.860112786835 - One electron energy = -282.495433988942 - Coulomb energy = 111.695358288717 - Exchange-Corr. energy = -18.599498040729 - Nuclear repulsion energy = 36.539460954120 + Total DFT energy = -152.860112786164 + One electron energy = -282.495419668796 + Coulomb energy = 111.695351403334 + Exchange-Corr. energy = -18.599497585675 + Nuclear repulsion energy = 36.539453064973 - Numeric. integr. density = 19.999999999783 + Numeric. integr. density = 19.999999999784 Total iterative time = 0.7s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00488403 y = 0.06077460 z = 0.00000000 + x = -0.00488645 y = 0.06078010 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.717963911864 -0.746227803757 0.000000000000 - -0.746227803757 8.244496850081 0.000000000000 - 0.000000000000 0.000000000000 284.566447959940 - - + 284.718119295701 -0.746623564143 0.000000000000 + -0.746623564143 8.244471344165 0.000000000000 + 0.000000000000 0.000000000000 284.566569842715 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06472770 1.52996460 0.00000000 - 2 H 1.0000 0.81654020 1.89987296 0.00000000 - 3 H 1.0000 0.05627512 0.57346351 0.00000000 - + 1 O 8.0000 -0.06472681 1.52996812 0.00000000 + 2 H 1.0000 0.81654298 1.89987218 0.00000000 + 3 H 1.0000 0.05627146 0.57346634 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -184888,26 +141798,26 @@ ame: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05577866 -1.39487713 0.00000000 - 2 H 1.0000 -0.41158100 -1.73390403 -0.76368657 - 3 H 1.0000 -0.41158100 -1.73390403 0.76368657 - + 1 O 8.0000 0.05577470 -1.39487366 0.00000000 + 2 H 1.0000 -0.41157903 -1.73390855 -0.76368693 + 3 H 1.0000 -0.41157903 -1.73390855 0.76368693 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -184916,12 +141826,12 @@ ame: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -185001,15 +141911,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -185022,148 +141923,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -185211,49 +141970,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -185356,26 +142072,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -185393,6 +142089,13 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -185421,11 +142124,6 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -185446,64 +142144,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -185589,6 +142229,24 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -185649,6 +142307,30 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -185775,7 +142457,7 @@ ame: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -185794,14 +142476,14 @@ ame: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -185814,7 +142496,7 @@ ame: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -185829,7 +142511,7 @@ ame: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -185845,29 +142527,29 @@ ame: "aug-pc-2" - Time after variat. SCF: 199.6 - Time prior to 1st pass: 199.6 + Time after variat. SCF: 202.6 + Time prior to 1st pass: 202.6 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545352 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770503 -8.56D+01 1.12D-07 2.51D-10 199.7 - d= 0,ls=0.0,diis 2 -76.4264770503 -2.59D-11 3.62D-08 1.15D-11 199.8 + d= 0,ls=0.0,diis 1 -76.4264770487 -8.56D+01 1.96D-07 8.02D-10 202.8 + d= 0,ls=0.0,diis 2 -76.4264770488 -8.75D-11 4.25D-08 1.75D-11 202.9 - Total DFT energy = -76.426477050284 - One electron energy = -123.035558066623 - Coulomb energy = 46.735192252930 - Exchange-Corr. energy = -9.292587875008 - Nuclear repulsion energy = 9.166476638417 + Total DFT energy = -76.426477048805 + One electron energy = -123.035555656408 + Coulomb energy = 46.735190564669 + Exchange-Corr. energy = -9.292587671810 + Nuclear repulsion energy = 9.166475714743 Numeric. integr. density = 10.000000013629 @@ -185877,27 +142559,18 @@ ame: "aug-pc-2" center of mass -------------- - x = -0.01633326 y = 2.82918507 z = 0.00000000 + x = -0.01633186 y = 2.82919118 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.715875115866 -0.875090846564 0.000000000000 - -0.875090846564 2.645497268193 0.000000000000 - 0.000000000000 0.000000000000 6.361372384059 - + 3.715867260857 -0.875095778867 0.000000000000 + -0.875095778867 2.645506382773 0.000000000000 + 0.000000000000 0.000000000000 6.361373643631 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -185910,9 +142583,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -185921,10 +142591,6 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -185968,12 +142634,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -185998,12 +142658,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -186016,35 +142670,11 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -186061,8 +142691,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -186106,24 +142734,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -186178,12 +142788,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -186214,12 +142818,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -186256,12 +142854,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -186280,12 +142872,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -186358,20 +142944,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -186399,12 +142971,6 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -186418,27 +142984,11 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -186448,22 +142998,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -186480,7 +143014,6 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -186495,13 +143028,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -186520,42 +143046,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -186574,12 +143064,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -186646,24 +143130,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -186712,18 +143178,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -186742,7 +143196,7 @@ ame: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -186761,14 +143215,14 @@ ame: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -186783,7 +143237,7 @@ ame: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -186798,7 +143252,7 @@ ame: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -186814,29 +143268,29 @@ ame: "aug-pc-2" - Time after variat. SCF: 200.0 - Time prior to 1st pass: 200.0 + Time after variat. SCF: 203.0 + Time prior to 1st pass: 203.0 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545352 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265919620 -8.56D+01 2.28D-07 3.68D-10 200.4 - d= 0,ls=0.0,diis 2 -76.4265919621 -3.66D-11 2.25D-08 4.62D-12 200.8 + d= 0,ls=0.0,diis 1 -76.4265919605 -8.56D+01 2.93D-07 1.06D-09 203.4 + d= 0,ls=0.0,diis 2 -76.4265919606 -1.08D-10 5.40D-08 2.34D-11 203.8 - Total DFT energy = -76.426591962050 - One electron energy = -123.037352218752 - Coulomb energy = 46.737229209902 - Exchange-Corr. energy = -9.292945591618 - Nuclear repulsion energy = 9.166476638417 + Total DFT energy = -76.426591960568 + One electron energy = -123.037345289242 + Coulomb energy = 46.737222390300 + Exchange-Corr. energy = -9.292944776369 + Nuclear repulsion energy = 9.166475714743 Numeric. integr. density = 10.000000014643 @@ -186846,24 +143300,17 @@ ame: "aug-pc-2" center of mass -------------- - x = -0.01633326 y = 2.82918507 z = 0.00000000 + x = -0.01633186 y = 2.82919118 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.715875115866 -0.875090846564 0.000000000000 - -0.875090846564 2.645497268193 0.000000000000 - 0.000000000000 0.000000000000 6.361372384059 - + 3.715867260857 -0.875095778867 0.000000000000 + -0.875095778867 2.645506382773 0.000000000000 + 0.000000000000 0.000000000000 6.361373643631 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -186890,24 +143337,12 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -186923,26 +143358,17 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -186956,12 +143382,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -186971,16 +143391,6 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -187026,14 +143436,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -187075,10 +143477,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -187097,7 +143495,6 @@ ame: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -187111,16 +143508,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -187133,14 +143520,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -187169,6 +143548,7 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -187181,15 +143561,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -187202,10 +143573,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -187218,9 +143585,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -187279,12 +143643,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -187297,15 +143655,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -187329,20 +143678,6 @@ ame: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -187350,10 +143685,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -187372,14 +143703,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -187410,33 +143733,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -187454,23 +143750,12 @@ ame: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -187495,10 +143780,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -187535,7 +143816,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -187543,18 +143823,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -187573,24 +143841,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -187609,17 +143859,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -187662,19 +143901,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -187711,7 +143937,7 @@ ame: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -187730,14 +143956,14 @@ ame: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -187750,7 +143976,7 @@ ame: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -187765,7 +143991,7 @@ ame: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -187781,170 +144007,50 @@ ame: "aug-pc-2" - Time after variat. SCF: 200.9 - Time prior to 1st pass: 200.9 + Time after variat. SCF: 203.9 + Time prior to 1st pass: 203.9 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545352 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298389 -8.56D+01 6.34D-07 4.50D-09 201.0 - d= 0,ls=0.0,diis 2 -76.4265298393 -4.61D-10 9.61D-08 9.68D-11 201.1 + d= 0,ls=0.0,diis 1 -76.4265298369 -8.56D+01 8.01D-07 7.16D-09 204.0 + d= 0,ls=0.0,diis 2 -76.4265298377 -7.39D-10 1.07D-07 1.33D-10 204.1 - Total DFT energy = -76.426529839320 - One electron energy = -123.078028097732 - Coulomb energy = 46.756407797413 - Exchange-Corr. energy = -9.295104639715 - Nuclear repulsion energy = 9.190195100715 + Total DFT energy = -76.426529837685 + One electron energy = -123.078021920066 + Coulomb energy = 46.756403245618 + Exchange-Corr. energy = -9.295104076486 + Nuclear repulsion energy = 9.190192913249 Numeric. integr. density = 10.000000014548 - Total iterative time = 0.3s + Total iterative time = 0.2s center of mass -------------- - x = 0.00656519 y = -2.70763586 z = 0.00000000 + x = 0.00655896 y = -2.70763099 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.932749816185 -1.012867804444 0.000000000000 - -1.012867804444 5.594277763332 0.000000000000 - 0.000000000000 0.000000000000 2.131014777513 - + 4.932788418146 -1.012878788605 0.000000000000 + -1.012878788605 5.594246286259 0.000000000000 + 0.000000000000 0.000000000000 2.131013907254 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -187964,12 +144070,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -187994,12 +144094,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -188132,16 +144226,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -188214,12 +144298,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -188255,8 +144333,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -188312,12 +144388,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -188348,12 +144418,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -188378,12 +144442,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -188396,12 +144454,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -188438,12 +144490,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -188480,24 +144526,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -188534,22 +144562,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -188562,12 +144574,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -188591,8 +144597,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -188630,12 +144634,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -188678,7 +144676,7 @@ ame: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -188697,14 +144695,14 @@ ame: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -188719,7 +144717,7 @@ ame: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -188734,7 +144732,7 @@ ame: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -188750,29 +144748,29 @@ ame: "aug-pc-2" - Time after variat. SCF: 201.3 - Time prior to 1st pass: 201.3 + Time after variat. SCF: 204.2 + Time prior to 1st pass: 204.2 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545352 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114473911 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266401038 -8.56D+01 4.33D-07 4.62D-09 201.7 - d= 0,ls=0.0,diis 2 -76.4266401043 -4.72D-10 2.25D-07 3.18D-10 202.1 + d= 0,ls=0.0,diis 1 -76.4266401013 -8.56D+01 5.45D-07 7.34D-09 204.6 + d= 0,ls=0.0,diis 2 -76.4266401020 -7.71D-10 2.58D-07 4.00D-10 205.0 - Total DFT energy = -76.426640104308 - One electron energy = -123.079569657878 - Coulomb energy = 46.758166616782 - Exchange-Corr. energy = -9.295432163928 - Nuclear repulsion energy = 9.190195100715 + Total DFT energy = -76.426640102023 + One electron energy = -123.079568099620 + Coulomb energy = 46.758167310584 + Exchange-Corr. energy = -9.295432226235 + Nuclear repulsion energy = 9.190192913249 Numeric. integr. density = 10.000000015179 @@ -188782,90 +144780,82 @@ ame: "aug-pc-2" center of mass -------------- - x = 0.00656519 y = -2.70763586 z = 0.00000000 + x = 0.00655896 y = -2.70763099 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.932749816185 -1.012867804444 0.000000000000 - -1.012867804444 5.594277763332 0.000000000000 - 0.000000000000 0.000000000000 2.131014777513 + 4.932788418146 -1.012878788605 0.000000000000 + -1.012878788605 5.594246286259 0.000000000000 + 0.000000000000 0.000000000000 2.131013907254 - BSSE error = 0.000225176755 - Supermolecular energy = -152.860112786835 - Corrected energy = -152.859887610080 + BSSE error = 0.000114911762 + Supermolecular energy = -152.860112786164 + Corrected energy = -152.859997874402 Line search: - step= 1.00 grad=-7.6D-11 hess=-6.4D-10 energy= -152.859888 mode=accept - new step= 1.00 predicted energy= -152.859888 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + step= 1.00 grad=-6.5D-11 hess=-2.9D-09 energy= -152.859998 mode=accept + new step= 1.00 predicted energy= -152.859998 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 8 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06472770 1.52996460 0.00000000 - 2 H 1.0000 0.81654020 1.89987296 0.00000000 - 3 H 1.0000 0.05627512 0.57346351 0.00000000 - 4 O 8.0000 0.05577866 -1.39487713 0.00000000 - 5 H 1.0000 -0.41158100 -1.73390403 -0.76368657 - 6 H 1.0000 -0.41158100 -1.73390403 0.76368657 - + 1 O 8.0000 -0.06472681 1.52996812 0.00000000 + 2 H 1.0000 0.81654298 1.89987218 0.00000000 + 3 H 1.0000 0.05627146 0.57346634 0.00000000 + 4 O 8.0000 0.05577470 -1.39487366 0.00000000 + 5 H 1.0000 -0.41157903 -1.73390855 -0.76368693 + 6 H 1.0000 -0.41157903 -1.73390855 0.76368693 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5394609541 + + Effective nuclear repulsion energy (a.u.) 36.5394530650 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0414587209 0.1629476159 0.0000000000 - + -0.0414993821 0.1630400080 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -188891,13 +144881,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -188940,27 +144923,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -189057,10 +145019,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -189097,12 +145055,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -189168,20 +145120,11 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -189195,13 +145138,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -189213,11 +145149,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -189268,23 +145199,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -189351,42 +145265,11 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -189400,19 +145283,8 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -189435,12 +145307,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -189459,18 +145325,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -189481,13 +145335,6 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -189495,12 +145342,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -189512,11 +145353,6 @@ ame: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -189531,54 +145367,12 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -189597,14 +145391,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -189614,11 +145400,7 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -189642,16 +145424,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -189660,8 +145432,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -189673,6 +145443,7 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -189697,7 +145468,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - Summary of "ao basis" -> "ao basis" (spherical) @@ -189712,12 +145482,12 @@ ame: "aug-pc-2" Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -189736,14 +145506,14 @@ ame: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -189756,7 +145526,7 @@ ame: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -189771,7 +145541,7 @@ ame: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -189787,69 +145557,69 @@ ame: "aug-pc-2" - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 202.3 - Time prior to 1st pass: 202.3 + + Time after variat. SCF: 205.3 + Time prior to 1st pass: 205.3 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 545342 + Max. records in memory = 7 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12964476 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.41 114411831 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127869 -1.89D+02 1.75D-07 3.64D-10 202.7 - d= 0,ls=0.0,diis 2 -152.8601127868 3.16D-11 1.06D-07 5.99D-10 203.0 + d= 0,ls=0.0,diis 1 -152.8601127861 -1.89D+02 2.03D-07 5.13D-10 205.6 + d= 0,ls=0.0,diis 2 -152.8601127861 -2.33D-12 1.24D-07 8.53D-10 206.0 - Total DFT energy = -152.860112786820 - One electron energy = -282.495450620842 - Coulomb energy = 111.695377019707 - Exchange-Corr. energy = -18.599500139805 - Nuclear repulsion energy = 36.539460954120 + Total DFT energy = -152.860112786142 + One electron energy = -282.495438171807 + Coulomb energy = 111.695372226400 + Exchange-Corr. energy = -18.599499905708 + Nuclear repulsion energy = 36.539453064973 - Numeric. integr. density = 19.999999999783 + Numeric. integr. density = 19.999999999784 Total iterative time = 0.7s - + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00488403 y = 0.06077460 z = 0.00000000 + x = -0.00488645 y = 0.06078010 z = 0.00000000 moments of inertia (a.u.) ------------------ - 284.717963911864 -0.746227803757 0.000000000000 - -0.746227803757 8.244496850081 0.000000000000 - 0.000000000000 0.000000000000 284.566447959940 + 284.718119295701 -0.746623564143 0.000000000000 + -0.746623564143 8.244471344165 0.000000000000 + 0.000000000000 0.000000000000 284.566569842715 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -189872,7 +145642,7 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -189893,12 +145663,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -189932,7 +145696,7 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -189962,7 +145726,7 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -189971,14 +145735,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -190006,7 +145762,7 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -190027,30 +145783,12 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -190063,12 +145801,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -190086,14 +145818,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -190104,7 +145828,7 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -190119,12 +145843,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -190137,14 +145855,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -190160,8 +145870,6 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -190175,12 +145883,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -190195,9 +145897,6 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -190216,16 +145915,6 @@ ame: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -190235,26 +145924,11 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -190277,24 +145951,13 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -190319,26 +145982,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -190350,11 +145993,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -190385,12 +146023,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -190403,24 +146035,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -190467,13 +146081,6 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -190505,39 +146112,11 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -190552,11 +146131,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -190598,15 +146172,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -190614,11 +146179,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -190643,17 +146203,11 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -190679,18 +146233,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -190709,14 +146251,14 @@ ame: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -190729,7 +146271,7 @@ ame: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -190744,7 +146286,7 @@ ame: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -190753,12 +146295,12 @@ ame: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -190770,39 +146312,39 @@ ame: "aug-pc-2" atom coordinates gradient x y z x y z - 1 O -0.122318 2.891214 0.000000 0.000022 -0.000004 0.000000 - 2 H 1.543037 3.590239 0.000000 -0.000004 0.000013 0.000000 - 3 H 0.106345 1.083689 0.000000 -0.000005 0.000092 0.000000 - 4 O 0.105406 -2.635936 0.000000 -0.000016 -0.000056 0.000000 - 5 H -0.777775 -3.276604 -1.443158 0.000002 -0.000023 0.000010 - 6 H -0.777775 -3.276604 1.443158 0.000002 -0.000023 -0.000010 - + 1 O -0.122316 2.891221 0.000000 0.000022 -0.000004 0.000000 + 2 H 1.543042 3.590238 0.000000 -0.000004 0.000013 0.000000 + 3 H 0.106338 1.083694 0.000000 -0.000005 0.000092 0.000000 + 4 O 0.105399 -2.635929 0.000000 -0.000016 -0.000056 0.000000 + 5 H -0.777772 -3.276612 -1.443159 0.000002 -0.000023 0.000010 + 6 H -0.777772 -3.276612 1.443159 0.000002 -0.000023 -0.000010 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.66 | + | CPU | 0.01 | 0.65 | ---------------------------------------- - | WALL | 0.01 | 0.66 | + | WALL | 0.01 | 0.65 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06472770 1.52996460 0.00000000 - 2 H 1.0000 0.81654020 1.89987296 0.00000000 - 3 H 1.0000 0.05627512 0.57346351 0.00000000 - + 1 O 8.0000 -0.06472681 1.52996812 0.00000000 + 2 H 1.0000 0.81654298 1.89987218 0.00000000 + 3 H 1.0000 0.05627146 0.57346634 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -190811,26 +146353,26 @@ ame: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05577866 -1.39487713 0.00000000 - 2 H 1.0000 -0.41158100 -1.73390403 -0.76368657 - 3 H 1.0000 -0.41158100 -1.73390403 0.76368657 - + 1 O 8.0000 0.05577470 -1.39487366 0.00000000 + 2 H 1.0000 -0.41157903 -1.73390855 -0.76368693 + 3 H 1.0000 -0.41157903 -1.73390855 0.76368693 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -190839,20 +146381,12 @@ ame: "aug-pc-2" X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -190865,10 +146399,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -190878,9 +146408,6 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -190888,18 +146415,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -190936,36 +146451,12 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -190984,18 +146475,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -191008,18 +146487,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -191032,16 +146499,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -191054,21 +146511,7 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -191086,17 +146529,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -191107,25 +146539,12 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -191145,18 +146564,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -191179,12 +146586,9 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -191208,16 +146612,10 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -191248,11 +146646,9 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -191276,12 +146672,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -191292,12 +146682,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -191310,18 +146694,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -191340,34 +146712,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -191440,12 +146784,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -191599,12 +146937,6 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -191620,12 +146952,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -191644,12 +146970,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -191668,12 +146988,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -191698,7 +147012,7 @@ ame: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -191717,14 +147031,14 @@ ame: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -191737,7 +147051,7 @@ ame: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -191752,7 +147066,7 @@ ame: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -191768,45 +147082,45 @@ ame: "aug-pc-2" - Time after variat. SCF: 204.6 - Time prior to 1st pass: 204.6 + Time after variat. SCF: 207.7 + Time prior to 1st pass: 207.7 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545342 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514175 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264770503 -8.56D+01 3.34D-08 1.30D-11 204.8 - d= 0,ls=0.0,diis 2 -76.4264770503 3.27D-13 1.86D-08 2.14D-11 204.9 + d= 0,ls=0.0,diis 1 -76.4264770488 -8.56D+01 3.33D-08 1.22D-11 207.8 + d= 0,ls=0.0,diis 2 -76.4264770488 1.02D-12 1.79D-08 1.96D-11 207.9 - Total DFT energy = -76.426477050284 - One electron energy = -123.035561830703 - Coulomb energy = 46.735196528636 - Exchange-Corr. energy = -9.292588386635 - Nuclear repulsion energy = 9.166476638417 + Total DFT energy = -76.426477048806 + One electron energy = -123.035559773527 + Coulomb energy = 46.735195242274 + Exchange-Corr. energy = -9.292588232297 + Nuclear repulsion energy = 9.166475714743 Numeric. integr. density = 10.000000013629 - Total iterative time = 0.3s + Total iterative time = 0.2s center of mass -------------- - x = -0.01633326 y = 2.82918507 z = 0.00000000 + x = -0.01633186 y = 2.82919118 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.715875115866 -0.875090846564 0.000000000000 - -0.875090846564 2.645497268193 0.000000000000 - 0.000000000000 0.000000000000 6.361372384059 + 3.715867260857 -0.875095778867 0.000000000000 + -0.875095778867 2.645506382773 0.000000000000 + 0.000000000000 0.000000000000 6.361373643631 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -191827,10 +147141,6 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -191838,24 +147148,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -191880,12 +147172,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -191914,14 +147200,7 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -191963,12 +147242,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -192005,12 +147278,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -192035,15 +147302,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -192218,16 +147476,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -192240,24 +147488,12 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -192270,12 +147506,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -192293,10 +147523,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -192316,12 +147542,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -192334,24 +147554,12 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -192400,26 +147608,12 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -192438,12 +147632,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -192456,48 +147644,18 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -192510,12 +147668,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -192564,12 +147716,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -192588,66 +147734,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -192666,14 +147752,14 @@ ame: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -192686,7 +147772,7 @@ ame: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -192701,7 +147787,7 @@ ame: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -192710,12 +147796,12 @@ ame: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -192726,42 +147812,22 @@ ame: "aug-pc-2" atom coordinates gradient x y z x y z - 1 O -0.122318 2.891214 0.000000 0.000430 0.007880 -0.000000 - 2 H 1.543037 3.590239 0.000000 -0.001015 0.000021 -0.000000 - 3 H 0.106345 1.083689 0.000000 0.000585 -0.007901 0.000000 - + 1 O -0.122316 2.891221 0.000000 0.000430 0.007880 -0.000000 + 2 H 1.543042 3.590238 0.000000 -0.001015 0.000021 -0.000000 + 3 H 0.106338 1.083694 0.000000 0.000585 -0.007901 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.07 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.07 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -192779,10 +147845,6 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -192807,14 +147869,6 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" @@ -192827,10 +147881,6 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" @@ -192845,59 +147895,23 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -192929,12 +147943,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -192953,18 +147961,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -192981,13 +147977,6 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" @@ -193032,11 +148021,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -193073,12 +148057,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -193157,12 +148135,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -193181,23 +148153,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -193232,6 +148187,7 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -193245,15 +148201,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -193272,25 +148219,12 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -193309,13 +148243,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -193328,16 +148255,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -193353,8 +148270,6 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -193375,26 +148290,18 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -193402,18 +148309,11 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -193424,7 +148324,7 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -193439,28 +148339,12 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -193478,17 +148362,9 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -193514,7 +148390,7 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -193523,8 +148399,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -193542,15 +148416,11 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -193565,22 +148435,10 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - @@ -193595,7 +148453,7 @@ ame: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -193614,14 +148472,14 @@ ame: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -193636,7 +148494,7 @@ ame: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -193651,7 +148509,7 @@ ame: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -193667,29 +148525,29 @@ ame: "aug-pc-2" - Time after variat. SCF: 205.4 - Time prior to 1st pass: 205.4 + Time after variat. SCF: 208.4 + Time prior to 1st pass: 208.4 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545342 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265919621 -8.56D+01 7.97D-09 1.21D-12 205.8 - d= 0,ls=0.0,diis 2 -76.4265919621 2.42D-13 5.27D-09 1.80D-12 206.1 + d= 0,ls=0.0,diis 1 -76.4265919606 -8.56D+01 3.62D-08 2.20D-11 208.8 + d= 0,ls=0.0,diis 2 -76.4265919606 1.08D-12 2.24D-08 3.61D-11 209.3 - Total DFT energy = -76.426591962051 - One electron energy = -123.037350727012 - Coulomb energy = 46.737227477734 - Exchange-Corr. energy = -9.292945351191 - Nuclear repulsion energy = 9.166476638417 + Total DFT energy = -76.426591960568 + One electron energy = -123.037339412563 + Coulomb energy = 46.737215652252 + Exchange-Corr. energy = -9.292943915000 + Nuclear repulsion energy = 9.166475714743 Numeric. integr. density = 10.000000014643 @@ -193699,13 +148557,13 @@ ame: "aug-pc-2" center of mass -------------- - x = -0.01633326 y = 2.82918507 z = 0.00000000 + x = -0.01633186 y = 2.82919118 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.715875115866 -0.875090846564 0.000000000000 - -0.875090846564 2.645497268193 0.000000000000 - 0.000000000000 0.000000000000 6.361372384059 + 3.715867260857 -0.875095778867 0.000000000000 + -0.875095778867 2.645506382773 0.000000000000 + 0.000000000000 0.000000000000 6.361373643631 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -193761,15 +148619,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -193782,43 +148631,12 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -193830,11 +148648,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -193847,15 +148660,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -193904,7 +148708,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -193912,11 +148715,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -194073,17 +148871,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -194095,19 +148882,6 @@ ame: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -194127,18 +148901,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -194151,12 +148913,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -194181,12 +148937,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -194199,22 +148949,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -194293,12 +149027,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -194323,17 +149051,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -194358,27 +149075,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -194433,12 +149129,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -194487,66 +149177,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -194565,14 +149195,14 @@ ame: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -194587,7 +149217,7 @@ ame: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -194602,7 +149232,7 @@ ame: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -194611,12 +149241,12 @@ ame: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -194627,37 +149257,25 @@ ame: "aug-pc-2" atom coordinates gradient x y z x y z - 1 O -0.122318 2.891214 0.000000 0.000452 0.007865 -0.000000 - 2 H 1.543037 3.590239 0.000000 -0.001030 0.000028 0.000000 - 3 H 0.106345 1.083689 0.000000 0.000582 -0.007831 -0.000000 - 4 bqO 0.105406 -2.635936 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.777775 -3.276604 -1.443158 0.000000 -0.000004 0.000001 - 6 bqH -0.777775 -3.276604 1.443158 0.000000 -0.000004 -0.000001 - + 1 O -0.122316 2.891221 0.000000 0.000452 0.007865 -0.000000 + 2 H 1.543042 3.590238 0.000000 -0.001030 0.000028 0.000000 + 3 H 0.106338 1.083694 0.000000 0.000582 -0.007831 -0.000000 + 4 bqO 0.105399 -2.635929 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.777772 -3.276612 -1.443159 0.000000 -0.000004 0.000001 + 6 bqH -0.777772 -3.276612 1.443159 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.77 | + | CPU | 0.01 | 0.92 | ---------------------------------------- - | WALL | 0.01 | 0.77 | + | WALL | 0.01 | 0.92 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -194839,126 +149457,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -195202,14 +149700,6 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -195234,19 +149724,9 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -195271,12 +149751,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -195325,12 +149799,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -195379,50 +149847,12 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -195434,35 +149864,7 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -195499,7 +149901,7 @@ ame: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -195518,14 +149920,14 @@ ame: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -195538,7 +149940,7 @@ ame: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -195553,7 +149955,7 @@ ame: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -195569,29 +149971,29 @@ ame: "aug-pc-2" - Time after variat. SCF: 207.9 - Time prior to 1st pass: 207.9 + Time after variat. SCF: 211.2 + Time prior to 1st pass: 211.2 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 545342 + Max. records in memory = 5 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.05 13054540 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 114.51 114514439 + Stack Space remaining (MW): 123.88 123882796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298393 -8.56D+01 7.21D-08 4.30D-11 208.0 - d= 0,ls=0.0,diis 2 -76.4265298393 2.09D-12 3.36D-08 6.71D-11 208.1 + d= 0,ls=0.0,diis 1 -76.4265298377 -8.56D+01 6.94D-08 2.72D-11 211.3 + d= 0,ls=0.0,diis 2 -76.4265298377 7.96D-13 2.64D-08 3.90D-11 211.4 - Total DFT energy = -76.426529839327 - One electron energy = -123.078035560434 - Coulomb energy = 46.756416282605 - Exchange-Corr. energy = -9.295105662213 - Nuclear repulsion energy = 9.190195100715 + Total DFT energy = -76.426529837700 + One electron energy = -123.078027673131 + Coulomb energy = 46.756409789180 + Exchange-Corr. energy = -9.295104866998 + Nuclear repulsion energy = 9.190192913249 Numeric. integr. density = 10.000000014548 @@ -195601,19 +150003,13 @@ ame: "aug-pc-2" center of mass -------------- - x = 0.00656519 y = -2.70763586 z = 0.00000000 + x = 0.00655896 y = -2.70763099 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.932749816185 -1.012867804444 0.000000000000 - -1.012867804444 5.594277763332 0.000000000000 - 0.000000000000 0.000000000000 2.131014777513 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + 4.932788418146 -1.012878788605 0.000000000000 + -1.012878788605 5.594246286259 0.000000000000 + 0.000000000000 0.000000000000 2.131013907254 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -195651,28 +150047,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -195715,14 +150089,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -195735,19 +150101,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -195766,12 +150119,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -195814,17 +150161,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -195855,12 +150191,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -195885,13 +150215,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -195910,12 +150233,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -195964,11 +150281,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -196053,18 +150365,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -196089,8 +150389,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -196103,21 +150401,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -196135,10 +150418,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -196224,15 +150503,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -196251,18 +150521,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -196299,24 +150557,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -196329,14 +150569,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -196358,33 +150590,11 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -196395,30 +150605,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -196437,18 +150623,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -196467,14 +150641,14 @@ ame: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -196487,7 +150661,7 @@ ame: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -196502,7 +150676,7 @@ ame: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -196511,12 +150685,12 @@ ame: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -196527,34 +150701,22 @@ ame: "aug-pc-2" atom coordinates gradient x y z x y z - 1 O 0.105406 -2.635936 0.000000 0.000159 0.000115 0.000000 - 2 H -0.777775 -3.276604 -1.443158 -0.000080 -0.000058 -0.001202 - 3 H -0.777775 -3.276604 1.443158 -0.000080 -0.000058 0.001202 - + 1 O 0.105399 -2.635929 0.000000 0.000159 0.000115 0.000000 + 2 H -0.777772 -3.276612 -1.443159 -0.000080 -0.000058 -0.001203 + 3 H -0.777772 -3.276612 1.443159 -0.000080 -0.000058 0.001203 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.07 | ---------------------------------------- - | WALL | 0.00 | 0.06 | + | WALL | 0.00 | 0.07 | ---------------------------------------- - + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -196622,23 +150784,12 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -196650,7 +150801,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -196680,21 +150830,9 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -196730,12 +150868,11 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -196748,7 +150885,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -196765,14 +150901,10 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -196796,12 +150928,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -196823,7 +150949,7 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -196848,34 +150974,6 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -196889,9 +150987,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -196908,7 +151003,7 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -196916,11 +151011,6 @@ ame: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -196934,12 +151024,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -196955,13 +151039,7 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -196998,23 +151076,6 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -197034,7 +151095,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -197042,18 +151102,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -197091,13 +151139,6 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -197108,7 +151149,7 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -197116,9 +151157,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -197126,39 +151164,22 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -197171,11 +151192,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -197184,8 +151200,6 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -197195,30 +151209,19 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -197230,9 +151233,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -197240,18 +151240,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -197264,24 +151252,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -197306,12 +151276,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -197324,12 +151288,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -197352,18 +151310,12 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -197372,12 +151324,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -197396,7 +151342,7 @@ ame: "aug-pc-2" Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -197415,14 +151361,14 @@ ame: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -197437,7 +151383,7 @@ ame: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -197452,7 +151398,7 @@ ame: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -197468,31 +151414,31 @@ ame: "aug-pc-2" - Time after variat. SCF: 208.6 - Time prior to 1st pass: 208.6 + Time after variat. SCF: 212.0 + Time prior to 1st pass: 212.0 Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 6 Max. recs in file = 545342 + Max. records in memory = 8 Max. recs in file = 19867661 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.03 13027420 - Stack Space remaining (MW): 13.11 13106108 + Heap Space remaining (MW): 114.47 114474775 + Stack Space remaining (MW): 123.88 123882300 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266401043 -8.56D+01 1.64D-07 3.56D-10 209.0 - d= 0,ls=0.0,diis 2 -76.4266401043 1.78D-11 1.01D-07 5.86D-10 209.4 + d= 0,ls=0.0,diis 1 -76.4266401020 -8.56D+01 1.85D-07 4.54D-10 212.4 + d= 0,ls=0.0,diis 2 -76.4266401020 2.19D-11 1.14D-07 7.46D-10 212.8 - Total DFT energy = -76.426640104293 - One electron energy = -123.079587969813 - Coulomb energy = 46.758187489870 - Exchange-Corr. energy = -9.295434725064 - Nuclear repulsion energy = 9.190195100715 + Total DFT energy = -76.426640102005 + One electron energy = -123.079590603084 + Coulomb energy = 46.758192973949 + Exchange-Corr. energy = -9.295435386118 + Nuclear repulsion energy = 9.190192913249 - Numeric. integr. density = 10.000000015179 + Numeric. integr. density = 10.000000015178 Total iterative time = 0.8s @@ -197500,13 +151446,13 @@ ame: "aug-pc-2" center of mass -------------- - x = 0.00656519 y = -2.70763586 z = 0.00000000 + x = 0.00655896 y = -2.70763099 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.932749816185 -1.012867804444 0.000000000000 - -1.012867804444 5.594277763332 0.000000000000 - 0.000000000000 0.000000000000 2.131014777513 + 4.932788418146 -1.012878788605 0.000000000000 + -1.012878788605 5.594246286259 0.000000000000 + 0.000000000000 0.000000000000 2.131013907254 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -197538,30 +151484,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -197586,18 +151508,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -197614,6 +151524,7 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -197622,7 +151533,6 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -197658,18 +151568,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -197694,48 +151592,24 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -197747,10 +151621,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -197758,13 +151628,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -197780,24 +151643,11 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - + 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -197814,12 +151664,12 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -197838,30 +151688,12 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -197874,29 +151706,12 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -197914,7 +151729,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -197934,12 +151748,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -197976,12 +151784,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -198000,12 +151802,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -198024,12 +151820,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -198042,18 +151832,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -198078,9 +151856,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -198135,12 +151910,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -198152,9 +151921,6 @@ ame: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -198162,18 +151928,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -198190,11 +151944,6 @@ ame: "aug-pc-2" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -198206,7 +151955,7 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -198260,14 +152009,7 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -198282,17 +152024,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -198305,12 +152036,6 @@ ame: "aug-pc-2" 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -198320,8 +152045,7 @@ ame: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -198342,12 +152066,6 @@ ame: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information ------------------- SCF calculation type: DFT @@ -198366,14 +152084,14 @@ ame: "aug-pc-2" Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Using LibXC version 5.1.5 + Using LibXC version 6.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -198388,7 +152106,7 @@ ame: "aug-pc-2" Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -198403,7 +152121,7 @@ ame: "aug-pc-2" dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -198412,12 +152130,12 @@ ame: "aug-pc-2" XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -198428,19 +152146,19 @@ ame: "aug-pc-2" atom coordinates gradient x y z x y z - 1 bqO -0.122318 2.891214 0.000000 -0.000002 0.000012 0.000000 - 2 bqH 1.543037 3.590239 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.106345 1.083689 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.105406 -2.635936 0.000000 0.000149 0.000114 0.000000 - 5 H -0.777775 -3.276604 -1.443158 -0.000078 -0.000077 -0.001194 - 6 H -0.777775 -3.276604 1.443158 -0.000078 -0.000077 0.001194 - + 1 bqO -0.122316 2.891221 0.000000 -0.000002 0.000012 0.000000 + 2 bqH 1.543042 3.590238 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.106338 1.083694 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.105399 -2.635929 0.000000 0.000149 0.000114 0.000000 + 5 H -0.777772 -3.276612 -1.443159 -0.000078 -0.000077 -0.001195 + 6 H -0.777772 -3.276612 1.443159 -0.000078 -0.000077 0.001195 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.79 | + | CPU | 0.01 | 0.93 | ---------------------------------------- - | WALL | 0.01 | 0.79 | + | WALL | 0.01 | 0.93 | ---------------------------------------- @@ -198448,24 +152166,24 @@ ame: "aug-pc-2" atom coordinates gradient x y z x y z - 1 O -0.122318 2.891214 0.000000 0.000001 -0.000000 0.000000 - 2 H 1.543037 3.590239 0.000000 0.000000 -0.000001 -0.000000 - 3 H 0.106345 1.083689 0.000000 0.000000 0.000001 -0.000000 - 4 O 0.105406 -2.635936 0.000000 -0.000002 -0.000001 0.000000 - 5 H -0.777775 -3.276604 -1.443158 -0.000000 0.000001 0.000001 - 6 H -0.777775 -3.276604 1.443158 -0.000000 0.000001 -0.000001 - - + 1 O -0.122316 2.891221 0.000000 0.000001 -0.000000 0.000000 + 2 H 1.543042 3.590238 0.000000 0.000000 -0.000001 -0.000000 + 3 H 0.106338 1.083694 0.000000 0.000000 0.000001 -0.000000 + 4 O 0.105399 -2.635929 0.000000 -0.000001 -0.000001 0.000000 + 5 H -0.777772 -3.276612 -1.443159 -0.000000 0.000000 0.000001 + 6 H -0.777772 -3.276612 1.443159 -0.000000 0.000000 -0.000001 - BSSE error = 0.000225176733 - Supermolecular energy = -152.860112786820 - Corrected energy = -152.859887610086 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000114911762 + Supermolecular energy = -152.860112786142 + Corrected energy = -152.859997874380 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -152.85988761 -7.2D-10 0.00000 0.00000 0.00002 0.00004 211.1 +@ 8 -152.85999787 -2.9D-09 0.00000 0.00000 0.00002 0.00004 214.7 ok ok ok ok @@ -198474,7 +152192,7 @@ ame: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95575 -0.00000 @@ -198482,15 +152200,15 @@ ame: "aug-pc-2" 3 Stretch 3 4 1.96834 -0.00000 4 Stretch 4 5 0.95738 -0.00000 5 Stretch 4 6 0.95738 -0.00000 - 6 Bend 1 3 4 172.77561 0.00000 + 6 Bend 1 3 4 172.77587 0.00000 7 Bend 2 1 3 105.56007 -0.00000 - 8 Bend 3 4 5 110.74697 0.00000 - 9 Bend 3 4 6 110.74697 0.00000 - 10 Bend 5 4 6 105.81857 -0.00000 - 11 Torsion 1 3 4 5 58.53894 -0.00000 - 12 Torsion 1 3 4 6 -58.53894 0.00000 + 8 Bend 3 4 5 110.74748 0.00000 + 9 Bend 3 4 6 110.74748 0.00000 + 10 Bend 5 4 6 105.81861 -0.00000 + 11 Torsion 1 3 4 5 58.53928 0.00000 + 12 Torsion 1 3 4 6 -58.53928 -0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - + ---------------------- Optimization converged @@ -198499,7 +152217,7 @@ ame: "aug-pc-2" Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -152.85988761 -7.2D-10 0.00000 0.00000 0.00002 0.00004 211.1 +@ 8 -152.85999787 -2.9D-09 0.00000 0.00000 0.00002 0.00004 214.7 ok ok ok ok @@ -198508,7 +152226,7 @@ ame: "aug-pc-2" -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95575 -0.00000 @@ -198516,69 +152234,69 @@ ame: "aug-pc-2" 3 Stretch 3 4 1.96834 -0.00000 4 Stretch 4 5 0.95738 -0.00000 5 Stretch 4 6 0.95738 -0.00000 - 6 Bend 1 3 4 172.77561 0.00000 + 6 Bend 1 3 4 172.77587 0.00000 7 Bend 2 1 3 105.56007 -0.00000 - 8 Bend 3 4 5 110.74697 0.00000 - 9 Bend 3 4 6 110.74697 0.00000 - 10 Bend 5 4 6 105.81857 -0.00000 - 11 Torsion 1 3 4 5 58.53894 -0.00000 - 12 Torsion 1 3 4 6 -58.53894 0.00000 + 8 Bend 3 4 5 110.74748 0.00000 + 9 Bend 3 4 6 110.74748 0.00000 + 10 Bend 5 4 6 105.81861 -0.00000 + 11 Torsion 1 3 4 5 58.53928 0.00000 + 12 Torsion 1 3 4 6 -58.53928 -0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - - + + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06472770 1.52996460 0.00000000 - 2 H 1.0000 0.81654020 1.89987296 0.00000000 - 3 H 1.0000 0.05627512 0.57346351 0.00000000 - 4 O 8.0000 0.05577866 -1.39487713 0.00000000 - 5 H 1.0000 -0.41158100 -1.73390403 -0.76368657 - 6 H 1.0000 -0.41158100 -1.73390403 0.76368657 - + 1 O 8.0000 -0.06472681 1.52996812 0.00000000 + 2 H 1.0000 0.81654298 1.89987218 0.00000000 + 3 H 1.0000 0.05627146 0.57346634 0.00000000 + 4 O 8.0000 0.05577470 -1.39487366 0.00000000 + 5 H 1.0000 -0.41157903 -1.73390855 -0.76368693 + 6 H 1.0000 -0.41157903 -1.73390855 0.76368693 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5394609541 + + Effective nuclear repulsion energy (a.u.) 36.5394530650 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0414587209 0.1629476159 0.0000000000 - + -0.0414993821 0.1630400080 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95575 -0.00000 @@ -198586,15 +152304,15 @@ ame: "aug-pc-2" 3 Stretch 3 4 1.96834 0.00419 4 Stretch 4 5 0.95738 -0.00002 5 Stretch 4 6 0.95738 -0.00002 - 6 Bend 1 3 4 172.77561 0.25095 - 7 Bend 2 1 3 105.56007 -0.00275 - 8 Bend 3 4 5 110.74697 0.39848 - 9 Bend 3 4 6 110.74697 0.39848 - 10 Bend 5 4 6 105.81857 0.00211 - 11 Torsion 1 3 4 5 58.53894 0.24424 - 12 Torsion 1 3 4 6 -58.53894 -0.24424 + 6 Bend 1 3 4 172.77587 0.25122 + 7 Bend 2 1 3 105.56007 -0.00276 + 8 Bend 3 4 5 110.74748 0.39899 + 9 Bend 3 4 6 110.74748 0.39899 + 10 Bend 5 4 6 105.81861 0.00215 + 11 Torsion 1 3 4 5 58.53928 0.24458 + 12 Torsion 1 3 4 6 -58.53928 -0.24458 13 Torsion 2 1 3 4 180.00000 0.00000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -198624,29 +152342,18 @@ ame: "aug-pc-2" - Task times cpu: 125.1s wall: 138.5s - - + Task times cpu: 131.3s wall: 141.0s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 1.29e+04 1.29e+04 6.49e+05 5.50e+04 2.45e+04 0 0 1.60e+04 -number of processes/call 8.71e+12 7.03e+12 -1.41e+14 0.00e+00 0.00e+00 -bytes total: 2.29e+09 3.19e+08 1.04e+09 0.00e+00 0.00e+00 1.28e+05 -bytes remote: 2.05e+09 2.12e+08 9.76e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 609408 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -198655,18 +152362,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 25 66 + maximum number of blocks 26 66 current total bytes 0 0 - maximum total bytes 1141688 58760808 - maximum total K-bytes 1142 58761 - maximum total M-bytes 2 59 - - + maximum total bytes 75772440 58371000 + maximum total K-bytes 75773 58371 + maximum total M-bytes 76 59 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -198692,27 +152399,27 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 188.6s wall: 211.5s + Total times cpu: 198.6s wall: 215.1s From 76b3ae89ab4c1105b68ac32f74303ff82ba6dcc4 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 13 Dec 2022 16:42:34 -0800 Subject: [PATCH 066/134] update [ci skip] --- QA/tests/h2o2_fde/h2o2_fde.nw | 30 +- QA/tests/h2o2_fde/h2o2_fde.out | 1667 ++++++++++++++++++-------------- 2 files changed, 971 insertions(+), 726 deletions(-) diff --git a/QA/tests/h2o2_fde/h2o2_fde.nw b/QA/tests/h2o2_fde/h2o2_fde.nw index 6879ca7166..9160acb509 100644 --- a/QA/tests/h2o2_fde/h2o2_fde.nw +++ b/QA/tests/h2o2_fde/h2o2_fde.nw @@ -1,7 +1,6 @@ start dimer title "Water dimer DFT using fragment initial guess" - geometry print nocenter noautoz dimer - symmetry c1 tol 0.0 + geometry print nocenter noautoz noautosym dimer O -0.595 1.165 -0.048 H 0.110 1.812 -0.170 H -1.452 1.598 -0.154 @@ -9,14 +8,12 @@ start dimer H 0.175 -2.013 0.348 H 0.177 -0.480 0.010 end - geometry print nocenter noautoz h2o1 - symmetry c1 tol 0.0 + geometry print nocenter noautoz noautosym h2o1 O -0.595 1.165 -0.048 H 0.110 1.812 -0.170 H -1.452 1.598 -0.154 end - geometry print nocenter noautoz h2o2 - symmetry c1 tol 0.0 + geometry print nocenter noautoz noautosym h2o2 O 0.724 -1.284 0.034 H 0.175 -2.013 0.348 H 0.177 -0.480 0.010 @@ -27,19 +24,26 @@ start dimer end set dft:no_prune true + dft + sym off + adapt off + grid xfine + tolerances tight + convergence energy 1d-9 + end set geometry h2o1 - dft; vectors input atomic output h2o1.movecs; grid xfine; tolerances tight; end + dft; vectors input atomic output h2o1.movecs; end task dft set geometry h2o2 - dft; vectors input atomic output h2o2.movecs; grid xfine; tolerances tight; end + dft; vectors input atomic output h2o2.movecs; end task dft set geometry dimer dft vectors input fragment h2o1.movecs h2o2.movecs \ - output dimer.movecs; tolerances tight; grid xfine; + output dimer.movecs; end task dft @@ -53,23 +57,23 @@ start dimer # Spin-paired Thomas Fermi set geometry h2o1 dft; frozemb geometry h2o2 vectors h2o2.movecs; frozemb_ts tf; \ - vectors input h2o1.movecs output h2o1.fde.movecs; odft; grid xfine; tolerances tight; end + vectors input h2o1.movecs output h2o1.fde.movecs; odft; end task dft # Spin-unpaired dft; frozemb geometry h2o2 vectors h2o2.movecs; frozemb_ts tf; \ - vectors input h2o1.movecs output h2o1.fde.movecs; odft; grid xfine; tolerances tight; end + vectors input h2o1.movecs output h2o1.fde.movecs; odft; end task dft # Spin-paired von Weisacker set geometry h2o1 dft; frozemb geometry h2o2 vectors h2o2.movecs; frozemb_ts vw; \ - vectors input h2o1.movecs output h2o1.fde.movecs; odft; grid xfine; tolerances tight; end + vectors input h2o1.movecs output h2o1.fde.movecs; odft; end task dft # Spin-unpaired dft; frozemb geometry h2o2 vectors h2o2.movecs; frozemb_ts vw; \ - vectors input h2o1.movecs output h2o1.fde.movecs; odft; grid xfine; tolerances tight; end + vectors input h2o1.movecs output h2o1.fde.movecs; odft; end task dft unset dft:frozemb diff --git a/QA/tests/h2o2_fde/h2o2_fde.out b/QA/tests/h2o2_fde/h2o2_fde.out index 9fa08421a7..647793e636 100644 --- a/QA/tests/h2o2_fde/h2o2_fde.out +++ b/QA/tests/h2o2_fde/h2o2_fde.out @@ -1,17 +1,17 @@ - argument 1 = h2o2_fde.nw + argument 1 = /Users/edo/nwchem/nwchem/QA/tests/h2o2_fde/h2o2_fde.nw - Northwest Computational Chemistry Package (NWChem) 6.5 - ------------------------------------------------------ + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2013 + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -36,16 +36,17 @@ Job information --------------- - hostname = klb224.chem.ucl.ac.uk - program = ../../bin/LINUX64/./nwchem - date = Fri Sep 25 14:32:23 2015 + hostname = WD86392 + program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem + date = Tue Dec 13 16:33:28 2022 - compiled = Thu_Sep_24_15:04:50_2015 - source = /home/andrew/Programs/nwchem-dev-new-build - nwchem branch = Development - nwchem revision = 27554 - ga revision = 10584 - input = h2o2_fde.nw + compiled = Tue_Dec_13_16:19:45_2022 + source = /Users/edo/nwchem/nwchem + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-127-g68c4e2d3da + ga revision = 5.8.0 + use scalapack = T + input = /Users/edo/nwchem/nwchem/QA/tests/h2o2_fde/h2o2_fde.nw prefix = dimer. data base = ./dimer.db status = startup @@ -57,10 +58,10 @@ Memory information ------------------ - heap = 13107200 doubles = 100.0 Mbytes - stack = 13107197 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -84,9 +85,6 @@ Scaling coordinates for geometry "dimer" by 1.889725989 (inverse scale = 0.529177249) - Turning off AUTOSYM since - SYMMETRY directive was detected! - Geometry "dimer" -> "" @@ -150,9 +148,6 @@ Scaling coordinates for geometry "h2o1" by 1.889725989 (inverse scale = 0.529177249) - Turning off AUTOSYM since - SYMMETRY directive was detected! - Geometry "h2o1" -> " " @@ -210,9 +205,6 @@ Scaling coordinates for geometry "h2o2" by 1.889725989 (inverse scale = 0.529177249) - Turning off AUTOSYM since - SYMMETRY directive was detected! - Geometry "h2o2" -> " " @@ -324,6 +316,10 @@ Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + tol_rho modified to match energy + convergence criterion. General Information ------------------- @@ -336,12 +332,12 @@ Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 13 number of shells: 9 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -366,23 +362,23 @@ Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-10 Superposition of Atomic Density Guess @@ -399,49 +395,39 @@ HOMO = -0.435169 LUMO = 0.159488 + WARNING: movecs_in_org=atomic not equal to movecs_in=./h2o1.movecs Time after variat. SCF: 0.1 Time prior to 1st pass: 0.1 - #quartets = 1.035D+03 #integrals = 3.715D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./dimer.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 202524 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - Grid_pts file = ./dimer.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 1080044 + Max. records in memory = 41 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12471112 - Stack Space remaining (MW): 13.11 13106972 + Heap Space remaining (MW): 0.00 12 + Stack Space remaining (MW): 26.21 26214172 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.3710549263 -8.45D+01 6.15D-02 4.91D-01 0.3 - d= 0,ls=0.0,diis 2 -75.3562986220 1.48D-02 3.64D-02 5.83D-01 0.4 - d= 0,ls=0.0,diis 3 -75.4054300477 -4.91D-02 5.23D-03 3.66D-02 0.5 - d= 0,ls=0.0,diis 4 -75.4082557504 -2.83D-03 8.29D-04 1.99D-04 0.6 - d= 0,ls=0.0,diis 5 -75.4082798616 -2.41D-05 9.43D-06 8.63D-08 0.7 - d= 0,ls=0.0,diis 6 -75.4082798691 -7.50D-09 1.25D-06 2.28D-09 0.8 + d= 0,ls=0.0,diis 1 -75.3710549078 -8.45D+01 6.15D-02 4.91D-01 0.1 + d= 0,ls=0.0,diis 2 -75.3562986007 1.48D-02 3.64D-02 5.83D-01 0.2 + d= 0,ls=0.0,diis 3 -75.4054300290 -4.91D-02 5.23D-03 3.66D-02 0.2 + d= 0,ls=0.0,diis 4 -75.4082557317 -2.83D-03 8.29D-04 1.99D-04 0.3 + d= 0,ls=0.0,diis 5 -75.4082798428 -2.41D-05 9.43D-06 8.63D-08 0.3 + d= 0,ls=0.0,diis 6 -75.4082798503 -7.50D-09 1.25D-06 2.28D-09 0.3 + d= 0,ls=0.0,diis 7 -75.4082798505 -1.70D-10 2.29D-07 2.03D-11 0.4 - Total DFT energy = -75.408279869055 - One electron energy = -122.589597834519 - Coulomb energy = 46.857372856184 - Exchange-Corr. energy = -8.782689988342 + Total DFT energy = -75.408279850459 + One electron energy = -122.589675198373 + Coulomb energy = 46.857460515028 + Exchange-Corr. energy = -8.782700264736 Nuclear repulsion energy = 9.106635097621 - Numeric. integr. density = 10.000000019323 + Numeric. integr. density = 9.999999999955 - Total iterative time = 0.6s + Total iterative time = 0.3s @@ -452,100 +438,118 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO Center= -6.0D-01, 1.2D+00, -4.8D-02, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.981121 1 O s + 1 0.981121 1 O s 2 0.107724 1 O s + 6 -0.044044 1 O s - Vector 2 Occ=2.000000D+00 E=-8.834998D-01 + Vector 2 Occ=2.000000D+00 E=-8.835007D-01 MO Center= -6.3D-01, 1.4D+00, -9.7D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.669435 1 O s 1 -0.225048 1 O s - 2 0.208870 1 O s + 2 0.208870 1 O s 10 0.126271 2 H s + 12 0.125699 3 H s 4 0.124921 1 O py + 8 0.116801 1 O py 11 0.033790 2 H s + 13 0.033807 3 H s 5 -0.026364 1 O pz - Vector 3 Occ=2.000000D+00 E=-4.572191D-01 + Vector 3 Occ=2.000000D+00 E=-4.572197D-01 MO Center= -6.3D-01, 1.4D+00, -9.3D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.409813 1 O px 7 0.333514 1 O px - 10 0.232700 2 H s 12 -0.232595 3 H s + 10 0.232700 2 H s 12 -0.232594 3 H s 11 0.200527 2 H s 13 -0.200968 3 H s + 4 0.056381 1 O py 8 0.045736 1 O py - Vector 4 Occ=2.000000D+00 E=-2.468651D-01 + Vector 4 Occ=2.000000D+00 E=-2.468658D-01 MO Center= -5.8D-01, 1.0D+00, -2.0D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.482223 1 O s 8 -0.475611 1 O py - 4 -0.430083 1 O py + 4 -0.430083 1 O py 11 -0.122696 2 H s + 13 -0.123047 3 H s 10 -0.117354 2 H s + 12 -0.117320 3 H s 1 -0.107851 1 O s + 9 0.100398 1 O pz 5 0.090786 1 O pz - Vector 5 Occ=2.000000D+00 E=-1.873203D-01 - MO Center= -5.9D-01, 1.2D+00, -4.8D-02, r^2= 5.3D-01 + Vector 5 Occ=2.000000D+00 E=-1.873211D-01 + MO Center= -6.0D-01, 1.2D+00, -4.8D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.615179 1 O pz 5 0.513972 1 O pz + 8 0.128284 1 O py 4 0.107180 1 O py - Vector 6 Occ=0.000000D+00 E= 7.312890D-02 + Vector 6 Occ=0.000000D+00 E= 7.312840D-02 MO Center= -6.8D-01, 1.8D+00, -1.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.004265 1 O s 13 -0.819814 3 H s - 11 -0.814764 2 H s 8 0.423270 1 O py - 4 0.250745 1 O py + 6 1.004265 1 O s 13 -0.819811 3 H s + 11 -0.814766 2 H s 8 0.423269 1 O py + 4 0.250745 1 O py 1 -0.116459 1 O s + 12 -0.103870 3 H s 10 -0.102917 2 H s + 9 -0.089391 1 O pz 2 0.067085 1 O s - Vector 7 Occ=0.000000D+00 E= 1.642277D-01 + Vector 7 Occ=0.000000D+00 E= 1.642272D-01 MO Center= -6.6D-01, 1.7D+00, -1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.070593 2 H s 13 -1.063993 3 H s + 11 1.070591 2 H s 13 -1.063995 3 H s 7 -0.725108 1 O px 3 -0.378692 1 O px + 8 -0.100940 1 O py 10 0.096672 2 H s + 12 -0.096686 3 H s 4 -0.052697 1 O py - Vector 8 Occ=0.000000D+00 E= 9.176395D-01 + Vector 8 Occ=0.000000D+00 E= 9.176391D-01 MO Center= -6.8D-01, 1.6D+00, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.976105 3 H s 10 0.936424 2 H s - 13 0.798533 3 H s 11 -0.773113 2 H s - 7 -0.303496 1 O px 3 -0.232291 1 O px + 12 -0.976089 3 H s 10 0.936441 2 H s + 13 0.798524 3 H s 11 -0.773123 2 H s + 7 -0.303495 1 O px 3 -0.232290 1 O px + 8 -0.039257 1 O py 4 -0.025774 1 O py - Vector 9 Occ=0.000000D+00 E= 9.416420D-01 + Vector 9 Occ=0.000000D+00 E= 9.416415D-01 MO Center= -6.4D-01, 1.7D+00, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.971989 2 H s 12 0.930402 3 H s - 11 -0.577406 2 H s 13 -0.546259 3 H s - 4 -0.285304 1 O py 8 -0.171880 1 O py + 10 0.971973 2 H s 12 0.930420 3 H s + 11 -0.577392 2 H s 13 -0.546273 3 H s + 4 -0.285304 1 O py 8 -0.171878 1 O py + 2 -0.085861 1 O s 5 0.060133 1 O pz + 1 0.056611 1 O s 9 0.036124 1 O pz - Vector 10 Occ=0.000000D+00 E= 1.363924D+00 - MO Center= -5.9D-01, 1.2D+00, -4.8D-02, r^2= 7.3D-01 + Vector 10 Occ=0.000000D+00 E= 1.363923D+00 + MO Center= -6.0D-01, 1.2D+00, -4.8D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.005533 1 O pz 9 -0.947004 1 O pz + 5 1.005533 1 O pz 9 -0.947005 1 O pz 4 0.209686 1 O py 8 -0.197481 1 O py - Vector 11 Occ=0.000000D+00 E= 1.427987D+00 + Vector 11 Occ=0.000000D+00 E= 1.427986D+00 MO Center= -5.8D-01, 1.0D+00, -2.0D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.127004 1 O py 4 -0.960806 1 O py 10 -0.292883 2 H s 12 -0.292748 3 H s - 9 -0.237861 1 O pz 6 0.223980 1 O s - 5 0.202796 1 O pz 7 -0.155229 1 O px + 9 -0.237861 1 O pz 6 0.223981 1 O s + 5 0.202796 1 O pz 7 -0.155230 1 O px + 3 0.133007 1 O px 2 0.104450 1 O s - Vector 12 Occ=0.000000D+00 E= 1.568796D+00 + Vector 12 Occ=0.000000D+00 E= 1.568795D+00 MO Center= -5.9D-01, 1.1D+00, -3.4D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.483257 1 O px 3 -1.017898 1 O px 11 -0.504681 2 H s 13 0.503478 3 H s 12 0.226849 3 H s 10 -0.225398 2 H s - 8 0.202769 1 O py + 8 0.202770 1 O py 4 -0.138832 1 O py - Vector 13 Occ=0.000000D+00 E= 2.663143D+00 + Vector 13 Occ=0.000000D+00 E= 2.663142D+00 MO Center= -6.2D-01, 1.3D+00, -8.2D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.980054 1 O s 2 -1.639146 1 O s 8 0.428851 1 O py 11 -0.373653 2 H s 13 -0.371645 3 H s 10 -0.258318 2 H s - 12 -0.258178 3 H s + 12 -0.258178 3 H s 4 -0.121538 1 O py + 1 0.092634 1 O s 9 -0.090510 1 O pz center of mass @@ -565,22 +569,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 -0.119701 5.705703 5.705703 -11.531108 - 1 0 1 0 0.856476 -11.599868 -11.599868 24.056212 + 1 1 0 0 -0.119704 5.705702 5.705702 -11.531108 + 1 0 1 0 0.856477 -11.599867 -11.599867 24.056212 1 0 0 1 -0.180796 0.578565 0.578565 -1.337926 - 2 2 0 0 -2.729669 -10.207868 -10.207868 17.686067 - 2 1 1 0 -1.079862 13.148630 13.148630 -27.377122 - 2 1 0 1 0.221624 -0.663016 -0.663016 1.547656 - 2 0 2 0 -0.299748 -29.958883 -29.958883 59.618019 - 2 0 1 1 -0.682637 1.446877 1.446877 -3.576392 - 2 0 0 2 -4.999942 -2.626830 -2.626830 0.253717 + 2 2 0 0 -2.729657 -10.207862 -10.207862 17.686067 + 2 1 1 0 -1.079872 13.148625 13.148625 -27.377122 + 2 1 0 1 0.221625 -0.663016 -0.663016 1.547656 + 2 0 2 0 -0.299738 -29.958878 -29.958878 59.618019 + 2 0 1 1 -0.682639 1.446877 1.446877 -3.576392 + 2 0 0 2 -4.999940 -2.626829 -2.626829 0.253717 - Parallel integral file used 4 records with 0 large values - - - Task times cpu: 0.7s wall: 0.7s + Task times cpu: 0.4s wall: 0.4s NWChem Input Module @@ -606,6 +607,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals + itol2e modified to match energy + convergence criterion. General Information ------------------- @@ -618,12 +621,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 13 number of shells: 9 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -648,23 +651,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-10 Superposition of Atomic Density Guess @@ -681,121 +684,126 @@ File balance: exchanges= 0 moved= 0 time= 0.0 HOMO = -0.434098 LUMO = 0.158520 - Time after variat. SCF: 0.8 - Time prior to 1st pass: 0.8 - - #quartets = 1.035D+03 #integrals = 3.715D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./dimer.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 202520 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + WARNING: movecs_in_org=atomic not equal to movecs_in=./h2o2.movecs + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 Grid_pts file = ./dimer.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 1080024 + Max. records in memory = 41 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12471112 - Stack Space remaining (MW): 13.11 13106972 + Heap Space remaining (MW): 0.00 12 + Stack Space remaining (MW): 26.21 26214172 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.3709847898 -8.44D+01 6.29D-02 4.91D-01 1.0 - d= 0,ls=0.0,diis 2 -75.3548826805 1.61D-02 3.73D-02 6.00D-01 1.1 - d= 0,ls=0.0,diis 3 -75.4059483637 -5.11D-02 5.23D-03 3.70D-02 1.2 - d= 0,ls=0.0,diis 4 -75.4088090796 -2.86D-03 8.83D-04 2.21D-04 1.3 - d= 0,ls=0.0,diis 5 -75.4088361453 -2.71D-05 1.10D-05 9.59D-08 1.4 - d= 0,ls=0.0,diis 6 -75.4088361538 -8.47D-09 2.35D-06 2.85D-09 1.5 + d= 0,ls=0.0,diis 1 -75.3709847742 -8.44D+01 6.29D-02 4.91D-01 0.5 + d= 0,ls=0.0,diis 2 -75.3548826642 1.61D-02 3.73D-02 6.00D-01 0.6 + d= 0,ls=0.0,diis 3 -75.4059483486 -5.11D-02 5.23D-03 3.70D-02 0.6 + d= 0,ls=0.0,diis 4 -75.4088090642 -2.86D-03 8.83D-04 2.21D-04 0.6 + d= 0,ls=0.0,diis 5 -75.4088361299 -2.71D-05 1.10D-05 9.59D-08 0.7 + d= 0,ls=0.0,diis 6 -75.4088361384 -8.47D-09 2.35D-06 2.85D-09 0.7 + d= 0,ls=0.0,diis 7 -75.4088361386 -2.34D-10 6.47D-07 7.57D-11 0.8 - Total DFT energy = -75.408836153789 - One electron energy = -122.526755483942 - Coulomb energy = 46.821263996261 - Exchange-Corr. energy = -8.779004610312 + Total DFT energy = -75.408836138609 + One electron energy = -122.526837055707 + Coulomb energy = 46.821356389670 + Exchange-Corr. energy = -8.779015416776 Nuclear repulsion energy = 9.075659944204 - Numeric. integr. density = 10.000000014300 + Numeric. integr. density = 9.999999999959 - Total iterative time = 0.6s + Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.844801D+01 + Vector 1 Occ=2.000000D+00 E=-1.844802D+01 MO Center= 7.2D-01, -1.3D+00, 3.4D-02, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.981121 1 O s + 1 0.981121 1 O s 2 0.107698 1 O s + 6 -0.043943 1 O s - Vector 2 Occ=2.000000D+00 E=-8.836851D-01 + Vector 2 Occ=2.000000D+00 E=-8.836860D-01 MO Center= 4.9D-01, -1.3D+00, 9.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.669810 1 O s 1 -0.224921 1 O s - 2 0.208714 1 O s + 2 0.208714 1 O s 10 0.126897 2 H s + 3 -0.124990 1 O px 12 0.123763 3 H s + 7 -0.117332 1 O px 11 0.033935 2 H s + 13 0.034031 3 H s 5 0.033609 1 O pz - Vector 3 Occ=2.000000D+00 E=-4.542052D-01 + Vector 3 Occ=2.000000D+00 E=-4.542059D-01 MO Center= 5.1D-01, -1.3D+00, 9.1D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.403936 1 O py 8 0.330281 1 O py 10 -0.231949 2 H s 12 0.231355 3 H s 13 0.204364 3 H s 11 -0.201925 2 H s + 5 -0.089429 1 O pz 9 -0.072898 1 O pz - Vector 4 Occ=2.000000D+00 E=-2.498095D-01 + Vector 4 Occ=2.000000D+00 E=-2.498103D-01 MO Center= 8.5D-01, -1.3D+00, -4.5D-04, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.486911 1 O s 7 0.469286 1 O px - 3 0.426036 1 O px + 6 0.486910 1 O s 7 0.469286 1 O px + 3 0.426036 1 O px 13 -0.126122 3 H s + 9 -0.124725 1 O pz 11 -0.124172 2 H s + 10 -0.119235 2 H s 12 -0.119045 3 H s + 5 -0.113308 1 O pz 1 -0.108937 1 O s - Vector 5 Occ=2.000000D+00 E=-1.877251D-01 + Vector 5 Occ=2.000000D+00 E=-1.877259D-01 MO Center= 7.2D-01, -1.3D+00, 3.4D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.591882 1 O pz 5 0.494981 1 O pz - 7 0.165526 1 O px + 7 0.165526 1 O px 3 0.138427 1 O px + 8 0.130284 1 O py 4 0.108954 1 O py - Vector 6 Occ=0.000000D+00 E= 7.153030D-02 + Vector 6 Occ=0.000000D+00 E= 7.152976D-02 MO Center= 1.2D-01, -1.2D+00, 1.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.994463 1 O s 13 -0.827630 3 H s - 11 -0.799582 2 H s 7 -0.426813 1 O px - 3 -0.253371 1 O px + 6 0.994463 1 O s 13 -0.827620 3 H s + 11 -0.799592 2 H s 7 -0.426812 1 O px + 3 -0.253371 1 O px 1 -0.115384 1 O s + 9 0.110690 1 O pz 12 -0.105167 3 H s + 10 -0.099749 2 H s 2 0.066574 1 O s - Vector 7 Occ=0.000000D+00 E= 1.618548D-01 + Vector 7 Occ=0.000000D+00 E= 1.618542D-01 MO Center= 1.8D-01, -1.3D+00, 1.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.080421 2 H s 13 -1.043816 3 H s - 8 0.711531 1 O py 4 0.373977 1 O py - 9 -0.159364 1 O pz + 11 1.080412 2 H s 13 -1.043825 3 H s + 8 0.711531 1 O py 4 0.373978 1 O py + 9 -0.159363 1 O pz 10 0.099836 2 H s + 12 -0.099849 3 H s 5 -0.083725 1 O pz - Vector 8 Occ=0.000000D+00 E= 9.096660D-01 + Vector 8 Occ=0.000000D+00 E= 9.096658D-01 MO Center= 3.1D-01, -1.1D+00, 1.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.023263 3 H s 10 -0.876478 2 H s - 13 -0.843831 3 H s 11 0.745752 2 H s - 8 -0.286428 1 O py 4 -0.222103 1 O py + 12 1.023219 3 H s 10 -0.876529 2 H s + 13 -0.843806 3 H s 11 0.745783 2 H s + 8 -0.286429 1 O py 4 -0.222103 1 O py + 9 0.061628 1 O pz 5 0.042639 1 O pz - Vector 9 Occ=0.000000D+00 E= 9.446420D-01 + Vector 9 Occ=0.000000D+00 E= 9.446412D-01 MO Center= 1.5D-01, -1.4D+00, 2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.024321 2 H s 12 0.867717 3 H s - 11 -0.619511 2 H s 13 -0.504984 3 H s - 3 0.292605 1 O px 7 0.161181 1 O px + 10 1.024276 2 H s 12 0.867769 3 H s + 11 -0.619474 2 H s 13 -0.505025 3 H s + 3 0.292606 1 O px 7 0.161180 1 O px + 2 -0.088030 1 O s 5 -0.081681 1 O pz + 1 0.055941 1 O s 9 -0.050285 1 O pz Vector 10 Occ=0.000000D+00 E= 1.363352D+00 MO Center= 7.2D-01, -1.3D+00, 3.4D-02, r^2= 7.3D-01 @@ -805,23 +813,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.270635 1 O px 7 -0.254963 1 O px 4 0.213013 1 O py 8 -0.200678 1 O py - Vector 11 Occ=0.000000D+00 E= 1.431466D+00 + Vector 11 Occ=0.000000D+00 E= 1.431465D+00 MO Center= 8.6D-01, -1.3D+00, -2.4D-03, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.126920 1 O px 3 -0.952774 1 O px - 10 0.305349 2 H s 12 0.304325 3 H s - 9 -0.302257 1 O pz 5 0.254749 1 O pz - 6 -0.219143 1 O s + 10 0.305349 2 H s 12 0.304326 3 H s + 9 -0.302256 1 O pz 5 0.254749 1 O pz + 6 -0.219143 1 O s 2 -0.111033 1 O s + 11 0.087429 2 H s 13 0.073801 3 H s - Vector 12 Occ=0.000000D+00 E= 1.565224D+00 + Vector 12 Occ=0.000000D+00 E= 1.565223D+00 MO Center= 7.9D-01, -1.3D+00, 1.7D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.449929 1 O py 4 -1.003886 1 O py - 11 0.504192 2 H s 13 -0.497620 3 H s - 9 -0.318914 1 O pz 12 -0.223211 3 H s - 5 0.220333 1 O pz 10 0.214840 2 H s + 11 0.504193 2 H s 13 -0.497620 3 H s + 9 -0.318915 1 O pz 12 -0.223210 3 H s + 5 0.220334 1 O pz 10 0.214841 2 H s Vector 13 Occ=0.000000D+00 E= 2.662833D+00 MO Center= 5.6D-01, -1.3D+00, 7.8D-02, r^2= 7.6D-01 @@ -829,8 +838,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----- ------------ --------------- ----- ------------ --------------- 6 1.975382 1 O s 2 -1.637966 1 O s 7 -0.436702 1 O px 11 -0.373548 2 H s - 13 -0.362474 3 H s 10 -0.264695 2 H s - 12 -0.263856 3 H s + 13 -0.362475 3 H s 10 -0.264695 2 H s + 12 -0.263856 3 H s 3 0.125098 1 O px + 9 0.117149 1 O pz 1 0.092479 1 O s center of mass @@ -850,22 +860,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 -0.858101 -6.234289 -6.234289 11.610476 - 1 0 1 0 0.054188 12.088270 12.088270 -24.122352 - 1 0 0 1 0.228050 -0.481239 -0.481239 1.190527 + 1 1 0 0 -0.858103 -6.234290 -6.234290 11.610476 + 1 0 1 0 0.054198 12.088275 12.088275 -24.122352 + 1 0 0 1 0.228048 -0.481240 -0.481240 1.190527 - 2 2 0 0 -6.441611 -10.818891 -10.818891 15.196171 - 2 1 1 0 2.095069 15.107106 15.107106 -28.119142 - 2 1 0 1 -0.006242 -0.466641 -0.466641 0.927041 - 2 0 2 0 -3.373921 -32.883452 -32.883452 62.392982 - 2 0 1 1 -0.966738 1.399603 1.399603 -3.765944 + 2 2 0 0 -6.441613 -10.818892 -10.818892 15.196171 + 2 1 1 0 2.095079 15.107111 15.107111 -28.119142 + 2 1 0 1 -0.006243 -0.466642 -0.466642 0.927041 + 2 0 2 0 -3.373964 -32.883473 -32.883473 62.392982 + 2 0 1 1 -0.966732 1.399606 1.399606 -3.765944 2 0 0 2 -4.887908 -2.676880 -2.676880 0.465852 - Parallel integral file used 4 records with 0 large values - - - Task times cpu: 0.7s wall: 0.7s + Task times cpu: 0.4s wall: 0.4s NWChem Input Module @@ -891,6 +898,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals + itol2e modified to match energy + convergence criterion. General Information ------------------- @@ -903,12 +912,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 26 number of shells: 18 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -933,23 +942,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-10 Fragment Molecular Orbital Initial Guess @@ -975,50 +984,40 @@ File balance: exchanges= 0 moved= 0 time= 0.0 nopen 0 nvirtual 8 - Time after variat. SCF: 1.5 - Time prior to 1st pass: 1.5 - - #quartets = 1.158D+04 #integrals = 4.843D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./dimer.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 202520 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + WARNING: movecs_in_org=fragment not equal to movecs_in=./dimer.movecs + Time after variat. SCF: 0.8 + Time prior to 1st pass: 0.8 Grid_pts file = ./dimer.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 1080024 + Max. records in memory = 80 Max. recs in file = 253312716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.99 11991416 - Stack Space remaining (MW): 13.11 13106884 + Heap Space remaining (MW): 0.00 12 + Stack Space remaining (MW): 26.21 26214084 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -150.8258010039 -1.88D+02 2.38D-02 8.62D-02 1.9 - d= 0,ls=0.0,diis 2 -150.8432318197 -1.74D-02 4.60D-03 8.45D-03 2.2 - d= 0,ls=0.0,diis 3 -150.8429845741 2.47D-04 2.02D-03 1.41D-02 2.4 - d= 0,ls=0.0,diis 4 -150.8441307711 -1.15D-03 2.00D-04 2.28D-05 2.6 - d= 0,ls=0.0,diis 5 -150.8441342786 -3.51D-06 2.82D-05 1.95D-06 2.9 - d= 0,ls=0.0,diis 6 -150.8441344273 -1.49D-07 1.08D-05 2.55D-07 3.1 - d= 0,ls=0.0,diis 7 -150.8441344499 -2.25D-08 1.43D-06 2.36D-09 3.4 + d= 0,ls=0.0,diis 1 -150.8258011711 -1.88D+02 2.38D-02 8.62D-02 1.0 + d= 0,ls=0.0,diis 2 -150.8432318187 -1.74D-02 4.60D-03 8.45D-03 1.1 + d= 0,ls=0.0,diis 3 -150.8429845453 2.47D-04 2.02D-03 1.41D-02 1.2 + d= 0,ls=0.0,diis 4 -150.8441307519 -1.15D-03 2.00D-04 2.28D-05 1.3 + d= 0,ls=0.0,diis 5 -150.8441342588 -3.51D-06 2.82D-05 1.95D-06 1.5 + d= 0,ls=0.0,diis 6 -150.8441344075 -1.49D-07 1.08D-05 2.55D-07 1.6 + d= 0,ls=0.0,diis 7 -150.8441344300 -2.25D-08 1.43D-06 2.36D-09 1.7 + d= 0,ls=0.0,diis 8 -150.8441344303 -2.82D-10 1.01D-07 1.32D-11 1.8 - Total DFT energy = -150.844134449872 - One electron energy = -283.175305091732 - Coulomb energy = 112.723432047872 - Exchange-Corr. energy = -17.567395213407 + Total DFT energy = -150.844134430308 + One electron energy = -283.175188301327 + Coulomb energy = 112.723302895909 + Exchange-Corr. energy = -17.567382832285 Nuclear repulsion energy = 37.175133807395 - Numeric. integr. density = 19.999999984618 + Numeric. integr. density = 19.999999999583 - Total iterative time = 1.9s + Total iterative time = 1.0s @@ -1029,149 +1028,181 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO Center= -6.0D-01, 1.2D+00, -4.8D-02, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.981155 1 O s + 1 0.981155 1 O s 2 0.108124 1 O s + 6 -0.044712 1 O s Vector 2 Occ=2.000000D+00 E=-1.839136D+01 MO Center= 7.2D-01, -1.3D+00, 3.4D-02, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.981196 4 O s + 14 0.981196 4 O s 15 0.108490 4 O s + 19 -0.046322 4 O s - Vector 3 Occ=2.000000D+00 E=-9.260115D-01 + Vector 3 Occ=2.000000D+00 E=-9.260117D-01 MO Center= -6.2D-01, 1.4D+00, -9.5D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.675492 1 O s 1 -0.226496 1 O s - 2 0.211168 1 O s + 2 0.211168 1 O s 10 0.123657 2 H s + 12 0.123984 3 H s 4 0.116180 1 O py + 8 0.111560 1 O py 13 0.029878 3 H s + 11 0.027072 2 H s 5 -0.025938 1 O pz - Vector 4 Occ=2.000000D+00 E=-8.303075D-01 + Vector 4 Occ=2.000000D+00 E=-8.303074D-01 MO Center= 4.9D-01, -1.3D+00, 9.7D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.672597 4 O s 14 -0.224873 4 O s - 15 0.206756 4 O s + 15 0.206756 4 O s 23 0.129876 5 H s + 16 -0.121427 4 O px 25 0.118040 6 H s + 20 -0.113806 4 O px 24 0.041085 5 H s + 6 -0.033672 1 O s 18 0.033715 4 O pz - Vector 5 Occ=2.000000D+00 E=-4.986362D-01 + Vector 5 Occ=2.000000D+00 E=-4.986364D-01 MO Center= -6.2D-01, 1.4D+00, -9.0D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.415323 1 O px 7 0.345081 1 O px + 3 0.415323 1 O px 7 0.345082 1 O px 12 -0.230831 3 H s 10 0.225059 2 H s 13 -0.187765 3 H s 11 0.182322 2 H s + 4 0.048750 1 O py 8 0.037940 1 O py + 17 0.026171 4 O py - Vector 6 Occ=2.000000D+00 E=-4.097448D-01 + Vector 6 Occ=2.000000D+00 E=-4.097449D-01 MO Center= 3.9D-01, -1.0D+00, 7.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.374050 4 O py 21 0.303365 4 O py - 23 -0.217449 5 H s 25 0.217561 6 H s - 26 0.218530 6 H s 24 -0.200658 5 H s + 17 0.374050 4 O py 21 0.303364 4 O py + 23 -0.217449 5 H s 25 0.217562 6 H s + 26 0.218531 6 H s 24 -0.200658 5 H s + 8 -0.139496 1 O py 4 -0.132996 1 O py + 18 -0.082885 4 O pz 6 0.069567 1 O s - Vector 7 Occ=2.000000D+00 E=-3.071008D-01 + Vector 7 Occ=2.000000D+00 E=-3.071011D-01 MO Center= -4.0D-01, 6.9D-01, -1.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.429717 1 O py 6 -0.412292 1 O s + 8 0.429717 1 O py 6 -0.412291 1 O s 4 0.406552 1 O py 19 0.212111 4 O s 21 0.157631 4 O py 17 0.151378 4 O py + 11 0.116137 2 H s 12 0.111174 3 H s + 10 0.105302 2 H s 13 0.105461 3 H s - Vector 8 Occ=2.000000D+00 E=-2.341403D-01 + Vector 8 Occ=2.000000D+00 E=-2.341406D-01 MO Center= -5.9D-01, 1.2D+00, -3.8D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.614496 1 O pz 5 0.519356 1 O pz + 8 0.106659 1 O py 4 0.089881 1 O py + 19 0.036696 4 O s - Vector 9 Occ=2.000000D+00 E=-1.978891D-01 + Vector 9 Occ=2.000000D+00 E=-1.978889D-01 MO Center= 8.2D-01, -1.2D+00, -3.0D-03, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.482915 4 O px 19 0.432435 4 O s - 16 0.426661 4 O px + 20 0.482915 4 O px 19 0.432436 4 O s + 16 0.426661 4 O px 24 -0.119455 5 H s + 25 -0.119896 6 H s 6 0.117653 1 O s + 22 -0.117981 4 O pz 18 -0.105791 4 O pz + 23 -0.104888 5 H s 14 -0.099676 4 O s - Vector 10 Occ=2.000000D+00 E=-1.390798D-01 + Vector 10 Occ=2.000000D+00 E=-1.390796D-01 MO Center= 7.2D-01, -1.3D+00, 3.3D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.594990 4 O pz 18 0.491464 4 O pz - 20 0.165654 4 O px + 20 0.165654 4 O px 16 0.136783 4 O px + 21 0.131589 4 O py 17 0.107989 4 O py - Vector 11 Occ=0.000000D+00 E= 4.086696D-02 + Vector 11 Occ=0.000000D+00 E= 4.086685D-02 MO Center= -6.9D-01, 1.6D+00, -1.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.010164 1 O s 13 -0.824797 3 H s - 11 -0.737455 2 H s 8 0.355490 1 O py + 6 1.010164 1 O s 13 -0.824796 3 H s + 11 -0.737456 2 H s 8 0.355490 1 O py 19 0.208113 4 O s 4 0.206241 1 O py - 26 -0.187715 6 H s + 26 -0.187715 6 H s 24 -0.134829 5 H s + 1 -0.122567 1 O s 12 -0.117688 3 H s - Vector 12 Occ=0.000000D+00 E= 1.347569D-01 + Vector 12 Occ=0.000000D+00 E= 1.347568D-01 MO Center= -5.6D-01, 1.7D+00, -1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.106830 2 H s 13 -0.999388 3 H s - 7 -0.708154 1 O px 3 -0.371912 1 O px + 11 1.106829 2 H s 13 -0.999388 3 H s + 7 -0.708153 1 O px 3 -0.371912 1 O px + 8 -0.138450 1 O py 10 0.119327 2 H s + 12 -0.107063 3 H s 19 0.083119 4 O s + 4 -0.079366 1 O py 26 -0.074575 6 H s - Vector 13 Occ=0.000000D+00 E= 1.364345D-01 + Vector 13 Occ=0.000000D+00 E= 1.364344D-01 MO Center= 5.8D-02, -1.7D+00, 3.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.169219 5 H s 19 -0.903484 4 O s - 20 0.375536 4 O px 26 0.317087 6 H s - 21 0.276379 4 O py 13 -0.252355 3 H s - 16 0.215905 4 O px 22 -0.165465 4 O pz + 24 1.169218 5 H s 19 -0.903484 4 O s + 20 0.375536 4 O px 26 0.317088 6 H s + 21 0.276379 4 O py 13 -0.252360 3 H s + 16 0.215905 4 O px 22 -0.165464 4 O pz + 17 0.144562 4 O py 8 0.138086 1 O py - Vector 14 Occ=0.000000D+00 E= 2.773466D-01 + Vector 14 Occ=0.000000D+00 E= 2.773464D-01 MO Center= 1.2D-01, -5.6D-01, 4.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.381408 6 H s 21 -0.667799 4 O py - 24 -0.665096 5 H s 19 -0.420092 4 O s + 26 1.381407 6 H s 21 -0.667800 4 O py + 24 -0.665097 5 H s 19 -0.420092 4 O s 17 -0.353067 4 O py 8 0.283269 1 O py 13 -0.233680 3 H s 4 0.221251 1 O py 25 0.164679 6 H s 20 0.150864 4 O px - Vector 15 Occ=0.000000D+00 E= 8.852883D-01 + Vector 15 Occ=0.000000D+00 E= 8.852882D-01 MO Center= -7.3D-01, 1.4D+00, -1.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.002122 3 H s 10 -0.838727 2 H s - 13 -0.824931 3 H s 11 0.713191 2 H s - 7 0.274975 1 O px 23 0.268157 5 H s - 3 0.233692 1 O px 25 -0.180783 6 H s - 24 -0.166211 5 H s + 12 1.002113 3 H s 10 -0.838737 2 H s + 13 -0.824926 3 H s 11 0.713197 2 H s + 7 0.274975 1 O px 23 0.268159 5 H s + 3 0.233692 1 O px 25 -0.180787 6 H s + 24 -0.166213 5 H s 21 0.108027 4 O py Vector 16 Occ=0.000000D+00 E= 9.039871D-01 MO Center= -5.3D-01, 1.5D+00, -1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.928628 2 H s 12 0.886952 3 H s - 11 -0.537108 2 H s 13 -0.508026 3 H s - 25 0.378704 6 H s 26 -0.247252 6 H s - 4 -0.240701 1 O py 8 -0.217302 1 O py - 23 -0.190549 5 H s 24 0.166428 5 H s + 10 0.928618 2 H s 12 0.886963 3 H s + 11 -0.537100 2 H s 13 -0.508035 3 H s + 25 0.378704 6 H s 26 -0.247253 6 H s + 4 -0.240702 1 O py 8 -0.217301 1 O py + 23 -0.190545 5 H s 24 0.166426 5 H s Vector 17 Occ=0.000000D+00 E= 9.758686D-01 MO Center= 2.2D-01, -1.7D+00, 2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.301429 5 H s 24 -0.930128 5 H s - 10 0.343293 2 H s 11 -0.287852 2 H s + 10 0.343292 2 H s 11 -0.287851 2 H s 26 0.233180 6 H s 16 0.213002 4 O px - 21 0.196691 4 O py + 21 0.196691 4 O py 17 0.125975 4 O py + 20 0.113993 4 O px 13 0.092965 3 H s - Vector 18 Occ=0.000000D+00 E= 1.023011D+00 + Vector 18 Occ=0.000000D+00 E= 1.023010D+00 MO Center= 1.9D-01, -3.4D-01, -8.2D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.306267 6 H s 26 -1.110576 6 H s - 10 -0.415781 2 H s 11 0.371774 2 H s - 16 0.180587 4 O px 21 -0.172182 4 O py + 25 1.306266 6 H s 26 -1.110576 6 H s + 10 -0.415782 2 H s 11 0.371775 2 H s + 16 0.180587 4 O px 21 -0.172181 4 O py + 24 0.122482 5 H s 20 0.118970 4 O px + 7 0.112439 1 O px 12 -0.111387 3 H s - Vector 19 Occ=0.000000D+00 E= 1.318549D+00 + Vector 19 Occ=0.000000D+00 E= 1.318548D+00 MO Center= -5.7D-01, 1.1D+00, -3.8D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.008808 1 O pz 9 -0.957033 1 O pz + 18 0.137720 4 O pz 22 -0.123295 4 O pz + 4 0.116510 1 O py 8 -0.095145 1 O py + 10 -0.033410 2 H s 17 0.033077 4 O py + 12 -0.027846 3 H s 21 -0.025946 4 O py Vector 20 Occ=0.000000D+00 E= 1.411861D+00 MO Center= 7.0D-01, -1.2D+00, 2.9D-02, r^2= 8.8D-01 @@ -1180,6 +1211,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.953161 4 O pz 22 -0.893854 4 O pz 16 0.301433 4 O px 20 -0.284565 4 O px 17 0.195138 4 O py 21 -0.185745 4 O py + 5 -0.130036 1 O pz 9 0.127402 1 O pz + 8 0.058270 1 O py 7 -0.052981 1 O px + + Vector 21 Occ=0.000000D+00 E= 1.455924D+00 + MO Center= 5.8D-02, -1.7D-01, 1.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.858546 1 O py 4 -0.689835 1 O py + 20 -0.677084 4 O px 16 0.613830 4 O px + 21 0.362580 4 O py 17 -0.341492 4 O py + 25 -0.251381 6 H s 11 -0.216141 2 H s + 10 -0.204294 2 H s 12 -0.168822 3 H s + + Vector 22 Occ=0.000000D+00 E= 1.482224D+00 + MO Center= 2.0D-01, -1.7D-01, -4.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.793617 4 O px 7 0.699856 1 O px + 16 -0.664197 4 O px 8 0.605485 1 O py + 3 -0.494021 1 O px 4 -0.471511 1 O py + 11 -0.382537 2 H s 22 -0.294926 4 O pz + 23 0.266979 5 H s 18 0.248209 4 O pz + + Vector 23 Occ=0.000000D+00 E= 1.553275D+00 + MO Center= -9.6D-02, 4.8D-01, -3.8D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.249350 1 O px 3 -0.842047 1 O px + 21 -0.544064 4 O py 17 0.440636 4 O py + 13 0.423254 3 H s 20 -0.352265 4 O px + 11 -0.312329 2 H s 12 0.286650 3 H s + 16 0.256217 4 O px 23 -0.226613 5 H s + + Vector 24 Occ=0.000000D+00 E= 1.713601D+00 + MO Center= 3.6D-01, -6.9D-01, 4.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.320179 4 O py 26 -0.937471 6 H s + 17 -0.822117 4 O py 8 -0.786308 1 O py + 24 0.614025 5 H s 4 0.498792 1 O py + 7 0.487074 1 O px 3 -0.276103 1 O px + 22 -0.262837 4 O pz 12 0.249545 3 H s + + Vector 25 Occ=0.000000D+00 E= 2.607909D+00 + MO Center= -3.6D-01, 7.5D-01, -4.5D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.751418 1 O s 2 -1.444577 1 O s + 19 -0.859617 4 O s 15 0.749039 4 O s + 8 0.414647 1 O py 13 -0.337771 3 H s + 11 -0.332762 2 H s 12 -0.237801 3 H s + 10 -0.231524 2 H s 24 0.228946 5 H s + + Vector 26 Occ=0.000000D+00 E= 2.906878D+00 + MO Center= 2.9D-01, -6.5D-01, 3.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.933154 4 O s 15 -1.462388 4 O s + 6 0.960527 1 O s 26 -0.838253 6 H s + 2 -0.792885 1 O s 20 -0.467736 4 O px + 21 0.288152 4 O py 23 -0.256248 5 H s + 8 -0.202701 1 O py 7 0.181956 1 O px center of mass @@ -1201,20 +1294,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 -1.128630 -0.603999 -0.603999 0.079368 1 0 1 0 1.282891 0.674516 0.674516 -0.066140 - 1 0 0 1 0.015203 0.081301 0.081301 -0.147399 + 1 0 0 1 0.015202 0.081300 0.081300 -0.147399 - 2 2 0 0 -9.095465 -20.988852 -20.988852 32.882239 - 2 1 1 0 1.000577 28.248421 28.248421 -55.496264 - 2 1 0 1 0.229408 -1.122645 -1.122645 2.474698 - 2 0 2 0 -3.673218 -62.842109 -62.842109 122.011001 - 2 0 1 1 -1.650830 2.845753 2.845753 -7.342337 + 2 2 0 0 -9.095457 -20.988848 -20.988848 32.882239 + 2 1 1 0 1.000568 28.248416 28.248416 -55.496264 + 2 1 0 1 0.229409 -1.122644 -1.122644 2.474698 + 2 0 2 0 -3.673206 -62.842104 -62.842104 122.011001 + 2 0 1 1 -1.650831 2.845753 2.845753 -7.342337 2 0 0 2 -9.904965 -5.312267 -5.312267 0.719569 - Parallel integral file used 4 records with 0 large values - - - Task times cpu: 1.9s wall: 2.0s + Task times cpu: 1.0s wall: 1.0s NWChem Input Module @@ -1240,6 +1330,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals + itol2e modified to match energy + convergence criterion. General Information ------------------- @@ -1252,12 +1344,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 13 number of shells: 9 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -1291,23 +1383,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-10 movecs_read: failing reading from ./h2o1.movecs Duplicating RHF/ROHF vectors for UHF @@ -1316,10 +1408,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Water dimer DFT using fragment initial guess - Time after variat. SCF: 3.4 + WARNING: movecs_in_org=./h2o1.movecs not equal to movecs_in=./h2o1.fde.movecs + Time after variat. SCF: 1.8 == Preparing Frozen Density Embedding Matrix == (*) Nuclear contributions complete + movecs_read: failing reading from ./h2o2.movecs + Duplicating RHF/ROHF vectors for UHF Loading old vectors from job with title : @@ -1328,54 +1423,47 @@ Water dimer DFT using fragment initial guess Grid_pts file = ./dimer.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 1079994 + Max. records in memory = 41 Max. recs in file = 253312716 (*) Electronic contributions complete == Created Frozen Density Embedding Matrix == - Time prior to 1st pass: 5.6 - - #quartets = 1.035D+03 #integrals = 3.715D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./dimer.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 202514 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time prior to 1st pass: 3.2 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12470544 - Stack Space remaining (MW): 13.11 13106940 + Heap Space remaining (MW): 0.00 44 + Stack Space remaining (MW): 26.21 26214140 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.6820533178 -8.48D+01 4.74D-03 7.54D-04 6.6 + d= 0,ls=0.0,diis 1 -75.6820581203 -8.48D+01 4.74D-03 7.54D-04 3.5 4.74D-03 7.54D-04 - d= 0,ls=0.0,diis 2 -75.6819388677 1.14D-04 1.18D-03 3.43D-04 7.6 + d= 0,ls=0.0,diis 2 -75.6819436949 1.14D-04 1.18D-03 3.43D-04 3.8 1.18D-03 3.43D-04 - d= 0,ls=0.0,diis 3 -75.6820669210 -1.28D-04 3.70D-04 1.80D-04 8.6 + d= 0,ls=0.0,diis 3 -75.6820717082 -1.28D-04 3.70D-04 1.80D-04 4.0 3.70D-04 1.80D-04 - d= 0,ls=0.0,diis 4 -75.6821565937 -8.97D-05 1.66D-05 5.63D-08 9.6 + d= 0,ls=0.0,diis 4 -75.6821613820 -8.97D-05 1.66D-05 5.63D-08 4.3 1.66D-05 5.63D-08 - d= 0,ls=0.0,diis 5 -75.6821541493 2.44D-06 3.55D-06 2.10D-09 10.6 + d= 0,ls=0.0,diis 5 -75.6821589377 2.44D-06 3.55D-06 2.10D-09 4.5 3.55D-06 2.10D-09 - d= 0,ls=0.0,diis 6 -75.6821543098 -1.61D-07 2.68D-07 1.99D-11 11.6 + d= 0,ls=0.0,diis 6 -75.6821590982 -1.60D-07 2.68D-07 1.99D-11 4.8 2.68D-07 1.99D-11 + d= 0,ls=0.0,diis 7 -75.6821590942 3.96D-09 4.50D-09 1.00D-14 5.0 + 4.50D-09 1.00D-14 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 8 -75.6821590943 -1.30D-10 1.40D-10 6.49D-18 5.3 + 1.40D-10 6.49D-18 - Total DFT energy = -75.682154309789 - One electron energy = -122.895925213319 - Coulomb energy = 46.903011670118 - Exchange-Corr. energy = -8.795875864209 + Total DFT energy = -75.682159094334 + One electron energy = -122.895943133303 + Coulomb energy = 46.903026528971 + Exchange-Corr. energy = -8.795877587623 Nuclear repulsion energy = 9.106635097621 - Numeric. integr. density = 9.999999995833 + Numeric. integr. density = 9.999999999956 - Total iterative time = 6.1s + Total iterative time = 2.0s @@ -1386,73 +1474,90 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO Center= -6.0D-01, 1.2D+00, -4.8D-02, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.981126 1 O s + 1 0.981126 1 O s 2 0.107695 1 O s + 6 -0.044016 1 O s - Vector 2 Occ=1.000000D+00 E=-9.031325D-01 + Vector 2 Occ=1.000000D+00 E=-9.031328D-01 MO Center= -6.3D-01, 1.4D+00, -9.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.674519 1 O s 1 -0.226163 1 O s - 2 0.209401 1 O s + 2 0.209401 1 O s 12 0.125908 3 H s + 10 0.124763 2 H s 4 0.119968 1 O py + 8 0.107961 1 O py 13 0.033807 3 H s + 11 0.032361 2 H s 5 -0.026236 1 O pz - Vector 3 Occ=1.000000D+00 E=-4.773014D-01 + Vector 3 Occ=1.000000D+00 E=-4.773017D-01 MO Center= -6.3D-01, 1.4D+00, -9.2D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.412080 1 O px 7 0.342423 1 O px 12 -0.231196 3 H s 10 0.228418 2 H s - 13 -0.194923 3 H s 11 0.192195 2 H s + 13 -0.194922 3 H s 11 0.192195 2 H s + 4 0.053001 1 O py 8 0.040355 1 O py - Vector 4 Occ=1.000000D+00 E=-2.839778D-01 + Vector 4 Occ=1.000000D+00 E=-2.839783D-01 MO Center= -5.7D-01, 1.0D+00, -2.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.497796 1 O py 6 -0.451372 1 O s - 4 0.433278 1 O py + 4 0.433278 1 O py 10 0.119690 2 H s + 12 0.110020 3 H s 11 0.108483 2 H s + 1 0.101815 1 O s 13 0.101991 3 H s + 9 -0.085653 1 O pz 2 -0.080637 1 O s - Vector 5 Occ=1.000000D+00 E=-2.104319D-01 + Vector 5 Occ=1.000000D+00 E=-2.104322D-01 MO Center= -6.0D-01, 1.2D+00, -4.1D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.617522 1 O pz 5 0.516428 1 O pz + 8 0.116001 1 O py 4 0.094387 1 O py - Vector 6 Occ=0.000000D+00 E= 5.804903D-02 + Vector 6 Occ=0.000000D+00 E= 5.804878D-02 MO Center= -7.3D-01, 1.8D+00, -1.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.013370 1 O s 13 -0.850717 3 H s 11 -0.784983 2 H s 8 0.416329 1 O py - 4 0.234759 1 O py + 4 0.234759 1 O py 1 -0.119488 1 O s + 12 -0.113888 3 H s 10 -0.105378 2 H s + 9 -0.088596 1 O pz 7 -0.084049 1 O px - Vector 7 Occ=0.000000D+00 E= 1.501163D-01 + Vector 7 Occ=0.000000D+00 E= 1.501161D-01 MO Center= -6.2D-01, 1.7D+00, -1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.088170 2 H s 13 -1.036580 3 H s 7 -0.721789 1 O px 3 -0.376562 1 O px + 8 -0.112112 1 O py 10 0.108180 2 H s + 12 -0.101649 3 H s 4 -0.061031 1 O py + 6 -0.031482 1 O s - Vector 8 Occ=0.000000D+00 E= 8.994813D-01 + Vector 8 Occ=0.000000D+00 E= 8.994810D-01 MO Center= -7.7D-01, 1.5D+00, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.029264 3 H s 10 -0.880801 2 H s + 12 1.029264 3 H s 10 -0.880802 2 H s 13 -0.830903 3 H s 11 0.742999 2 H s 7 0.310329 1 O px 3 0.221729 1 O px - Vector 9 Occ=0.000000D+00 E= 9.264667D-01 + Vector 9 Occ=0.000000D+00 E= 9.264664D-01 MO Center= -5.6D-01, 1.7D+00, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.021203 2 H s 12 0.872875 3 H s - 11 -0.621670 2 H s 13 -0.503296 3 H s + 10 1.021202 2 H s 12 0.872875 3 H s + 11 -0.621669 2 H s 13 -0.503297 3 H s 4 -0.290347 1 O py 8 -0.167835 1 O py + 2 -0.083620 1 O s 5 0.060003 1 O pz + 1 0.055857 1 O s 9 0.035440 1 O pz Vector 10 Occ=0.000000D+00 E= 1.340357D+00 MO Center= -5.9D-01, 1.2D+00, -5.3D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.988049 1 O pz 9 -0.927478 1 O pz - 4 0.278782 1 O py 8 -0.276117 1 O py + 4 0.278783 1 O py 8 -0.276118 1 O py + 7 0.037621 1 O px 3 -0.035617 1 O px Vector 11 Occ=0.000000D+00 E= 1.382210D+00 MO Center= -5.7D-01, 1.0D+00, -1.5D-02, r^2= 7.5D-01 @@ -1462,7 +1567,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.304809 1 O pz 12 -0.296034 3 H s 10 -0.292305 2 H s 5 0.275322 1 O pz 6 0.206706 1 O s 7 -0.203145 1 O px - 3 0.170981 1 O px + 3 0.170981 1 O px 2 0.117246 1 O s Vector 12 Occ=0.000000D+00 E= 1.541768D+00 MO Center= -6.0D-01, 1.1D+00, -3.5D-02, r^2= 9.4D-01 @@ -1470,17 +1575,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----- ------------ --------------- ----- ------------ --------------- 7 1.473958 1 O px 3 -1.014304 1 O px 11 -0.516280 2 H s 13 0.505084 3 H s - 8 0.246152 1 O py 10 -0.228246 2 H s + 8 0.246152 1 O py 10 -0.228245 2 H s 12 0.210047 3 H s 4 -0.174627 1 O py - Vector 13 Occ=0.000000D+00 E= 2.641671D+00 + Vector 13 Occ=0.000000D+00 E= 2.641670D+00 MO Center= -6.2D-01, 1.3D+00, -8.3D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.982463 1 O s 2 -1.638395 1 O s - 8 0.438279 1 O py 11 -0.375906 2 H s + 8 0.438279 1 O py 11 -0.375907 2 H s 13 -0.373455 3 H s 10 -0.259226 2 H s - 12 -0.260378 3 H s + 12 -0.260378 3 H s 4 -0.128475 1 O py + 1 0.092263 1 O s 9 -0.091237 1 O pz DFT Final Beta Molecular Orbital Analysis @@ -1490,73 +1596,90 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO Center= -6.0D-01, 1.2D+00, -4.8D-02, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.981126 1 O s + 1 0.981126 1 O s 2 0.107695 1 O s + 6 -0.044016 1 O s - Vector 2 Occ=1.000000D+00 E=-9.031325D-01 + Vector 2 Occ=1.000000D+00 E=-9.031328D-01 MO Center= -6.3D-01, 1.4D+00, -9.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.674519 1 O s 1 -0.226163 1 O s - 2 0.209401 1 O s + 2 0.209401 1 O s 12 0.125908 3 H s + 10 0.124763 2 H s 4 0.119968 1 O py + 8 0.107961 1 O py 13 0.033807 3 H s + 11 0.032361 2 H s 5 -0.026236 1 O pz - Vector 3 Occ=1.000000D+00 E=-4.773014D-01 + Vector 3 Occ=1.000000D+00 E=-4.773017D-01 MO Center= -6.3D-01, 1.4D+00, -9.2D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.412080 1 O px 7 0.342423 1 O px 12 -0.231196 3 H s 10 0.228418 2 H s - 13 -0.194923 3 H s 11 0.192195 2 H s + 13 -0.194922 3 H s 11 0.192195 2 H s + 4 0.053001 1 O py 8 0.040355 1 O py - Vector 4 Occ=1.000000D+00 E=-2.839778D-01 + Vector 4 Occ=1.000000D+00 E=-2.839783D-01 MO Center= -5.7D-01, 1.0D+00, -2.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.497796 1 O py 6 -0.451372 1 O s - 4 0.433278 1 O py + 4 0.433278 1 O py 10 0.119690 2 H s + 12 0.110020 3 H s 11 0.108483 2 H s + 1 0.101815 1 O s 13 0.101991 3 H s + 9 -0.085653 1 O pz 2 -0.080637 1 O s - Vector 5 Occ=1.000000D+00 E=-2.104319D-01 + Vector 5 Occ=1.000000D+00 E=-2.104322D-01 MO Center= -6.0D-01, 1.2D+00, -4.1D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.617522 1 O pz 5 0.516428 1 O pz + 8 0.116001 1 O py 4 0.094387 1 O py - Vector 6 Occ=0.000000D+00 E= 5.804903D-02 + Vector 6 Occ=0.000000D+00 E= 5.804878D-02 MO Center= -7.3D-01, 1.8D+00, -1.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.013370 1 O s 13 -0.850717 3 H s 11 -0.784983 2 H s 8 0.416329 1 O py - 4 0.234759 1 O py + 4 0.234759 1 O py 1 -0.119488 1 O s + 12 -0.113888 3 H s 10 -0.105378 2 H s + 9 -0.088596 1 O pz 7 -0.084049 1 O px - Vector 7 Occ=0.000000D+00 E= 1.501163D-01 + Vector 7 Occ=0.000000D+00 E= 1.501161D-01 MO Center= -6.2D-01, 1.7D+00, -1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.088170 2 H s 13 -1.036580 3 H s 7 -0.721789 1 O px 3 -0.376562 1 O px + 8 -0.112112 1 O py 10 0.108180 2 H s + 12 -0.101649 3 H s 4 -0.061031 1 O py + 6 -0.031482 1 O s - Vector 8 Occ=0.000000D+00 E= 8.994813D-01 + Vector 8 Occ=0.000000D+00 E= 8.994810D-01 MO Center= -7.7D-01, 1.5D+00, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.029264 3 H s 10 -0.880801 2 H s + 12 1.029264 3 H s 10 -0.880802 2 H s 13 -0.830903 3 H s 11 0.742999 2 H s 7 0.310329 1 O px 3 0.221729 1 O px - Vector 9 Occ=0.000000D+00 E= 9.264667D-01 + Vector 9 Occ=0.000000D+00 E= 9.264664D-01 MO Center= -5.6D-01, 1.7D+00, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.021203 2 H s 12 0.872875 3 H s - 11 -0.621670 2 H s 13 -0.503296 3 H s + 10 1.021202 2 H s 12 0.872875 3 H s + 11 -0.621669 2 H s 13 -0.503297 3 H s 4 -0.290347 1 O py 8 -0.167835 1 O py + 2 -0.083620 1 O s 5 0.060003 1 O pz + 1 0.055857 1 O s 9 0.035440 1 O pz Vector 10 Occ=0.000000D+00 E= 1.340357D+00 MO Center= -5.9D-01, 1.2D+00, -5.3D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.988049 1 O pz 9 -0.927478 1 O pz - 4 0.278782 1 O py 8 -0.276117 1 O py + 4 0.278783 1 O py 8 -0.276118 1 O py + 7 0.037621 1 O px 3 -0.035617 1 O px Vector 11 Occ=0.000000D+00 E= 1.382210D+00 MO Center= -5.7D-01, 1.0D+00, -1.5D-02, r^2= 7.5D-01 @@ -1566,7 +1689,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.304809 1 O pz 12 -0.296034 3 H s 10 -0.292305 2 H s 5 0.275322 1 O pz 6 0.206706 1 O s 7 -0.203145 1 O px - 3 0.170981 1 O px + 3 0.170981 1 O px 2 0.117246 1 O s Vector 12 Occ=0.000000D+00 E= 1.541768D+00 MO Center= -6.0D-01, 1.1D+00, -3.5D-02, r^2= 9.4D-01 @@ -1574,17 +1697,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----- ------------ --------------- ----- ------------ --------------- 7 1.473958 1 O px 3 -1.014304 1 O px 11 -0.516280 2 H s 13 0.505084 3 H s - 8 0.246152 1 O py 10 -0.228246 2 H s + 8 0.246152 1 O py 10 -0.228245 2 H s 12 0.210047 3 H s 4 -0.174627 1 O py - Vector 13 Occ=0.000000D+00 E= 2.641671D+00 + Vector 13 Occ=0.000000D+00 E= 2.641670D+00 MO Center= -6.2D-01, 1.3D+00, -8.3D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.982463 1 O s 2 -1.638395 1 O s - 8 0.438279 1 O py 11 -0.375906 2 H s + 8 0.438279 1 O py 11 -0.375907 2 H s 13 -0.373455 3 H s 10 -0.259226 2 H s - 12 -0.260378 3 H s + 12 -0.260378 3 H s 4 -0.128475 1 O py + 1 0.092263 1 O s 9 -0.091237 1 O pz alpha - beta orbital overlaps @@ -1624,21 +1748,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 -0.135366 5.697871 5.697871 -11.531108 - 1 0 1 0 0.919886 -11.568163 -11.568163 24.056212 + 1 0 1 0 0.919887 -11.568163 -11.568163 24.056212 1 0 0 1 -0.192552 0.572687 0.572687 -1.337926 - 2 2 0 0 -2.596611 -10.141339 -10.141339 17.686067 - 2 1 1 0 -1.174467 13.101327 13.101327 -27.377122 + 2 2 0 0 -2.596610 -10.141339 -10.141339 17.686067 + 2 1 1 0 -1.174468 13.101327 13.101327 -27.377122 2 1 0 1 0.236826 -0.655415 -0.655415 1.547656 - 2 0 2 0 0.022527 -29.797746 -29.797746 59.618019 - 2 0 1 1 -0.723000 1.426696 1.426696 -3.576392 - 2 0 0 2 -4.984832 -2.619274 -2.619274 0.253717 + 2 0 2 0 0.022530 -29.797744 -29.797744 59.618019 + 2 0 1 1 -0.723001 1.426696 1.426696 -3.576392 + 2 0 0 2 -4.984831 -2.619274 -2.619274 0.253717 - Parallel integral file used 4 records with 0 large values - - - Task times cpu: 8.3s wall: 8.3s + Task times cpu: 3.5s wall: 3.5s NWChem Input Module @@ -1664,6 +1785,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals + itol2e modified to match energy + convergence criterion. General Information ------------------- @@ -1676,12 +1799,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 13 number of shells: 9 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -1715,23 +1838,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-10 movecs_read: failing reading from ./h2o1.movecs Duplicating RHF/ROHF vectors for UHF @@ -1740,7 +1863,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Water dimer DFT using fragment initial guess - Time after variat. SCF: 11.7 + WARNING: movecs_in_org=./h2o1.movecs not equal to movecs_in=./h2o1.fde.movecs + Time after variat. SCF: 5.3 == Preparing Frozen Density Embedding Matrix == (*) Nuclear contributions complete @@ -1752,54 +1876,47 @@ Water dimer DFT using fragment initial guess Grid_pts file = ./dimer.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 1079994 + Max. records in memory = 41 Max. recs in file = 253312716 (*) Electronic contributions complete == Created Frozen Density Embedding Matrix == - Time prior to 1st pass: 13.8 - - #quartets = 1.035D+03 #integrals = 3.715D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./dimer.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 202514 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time prior to 1st pass: 6.7 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12470544 - Stack Space remaining (MW): 13.11 13106940 + Heap Space remaining (MW): 0.00 44 + Stack Space remaining (MW): 26.21 26214140 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.6820533263 -8.48D+01 4.74D-03 7.54D-04 14.9 + d= 0,ls=0.0,diis 1 -75.6820581203 -8.48D+01 4.74D-03 7.54D-04 7.0 4.74D-03 7.54D-04 - d= 0,ls=0.0,diis 2 -75.6819388758 1.14D-04 1.18D-03 3.43D-04 15.8 + d= 0,ls=0.0,diis 2 -75.6819436948 1.14D-04 1.18D-03 3.43D-04 7.3 1.18D-03 3.43D-04 - d= 0,ls=0.0,diis 3 -75.6820669291 -1.28D-04 3.70D-04 1.80D-04 16.8 + d= 0,ls=0.0,diis 3 -75.6820717082 -1.28D-04 3.70D-04 1.80D-04 7.5 3.70D-04 1.80D-04 - d= 0,ls=0.0,diis 4 -75.6821566018 -8.97D-05 1.66D-05 5.63D-08 17.8 + d= 0,ls=0.0,diis 4 -75.6821613819 -8.97D-05 1.66D-05 5.63D-08 7.8 1.66D-05 5.63D-08 - d= 0,ls=0.0,diis 5 -75.6821541574 2.44D-06 3.55D-06 2.10D-09 18.8 + d= 0,ls=0.0,diis 5 -75.6821589377 2.44D-06 3.55D-06 2.10D-09 8.0 3.55D-06 2.10D-09 - d= 0,ls=0.0,diis 6 -75.6821543180 -1.61D-07 2.68D-07 1.99D-11 19.9 + d= 0,ls=0.0,diis 6 -75.6821590981 -1.60D-07 2.68D-07 1.99D-11 8.3 2.68D-07 1.99D-11 + d= 0,ls=0.0,diis 7 -75.6821590942 3.96D-09 4.50D-09 1.00D-14 8.5 + 4.50D-09 1.00D-14 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 8 -75.6821590943 -1.30D-10 1.40D-10 6.49D-18 8.8 + 1.40D-10 6.49D-18 - Total DFT energy = -75.682154317960 - One electron energy = -122.895925194084 - Coulomb energy = 46.903011660156 - Exchange-Corr. energy = -8.795875881654 + Total DFT energy = -75.682159094303 + One electron energy = -122.895943133273 + Coulomb energy = 46.903026528969 + Exchange-Corr. energy = -8.795877587621 Nuclear repulsion energy = 9.106635097621 - Numeric. integr. density = 10.000000020343 + Numeric. integr. density = 9.999999999952 - Total iterative time = 6.0s + Total iterative time = 2.0s @@ -1810,73 +1927,90 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO Center= -6.0D-01, 1.2D+00, -4.8D-02, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.981126 1 O s + 1 0.981126 1 O s 2 0.107695 1 O s + 6 -0.044016 1 O s - Vector 2 Occ=1.000000D+00 E=-9.031325D-01 + Vector 2 Occ=1.000000D+00 E=-9.031328D-01 MO Center= -6.3D-01, 1.4D+00, -9.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.674519 1 O s 1 -0.226163 1 O s - 2 0.209401 1 O s + 2 0.209401 1 O s 12 0.125908 3 H s + 10 0.124763 2 H s 4 0.119968 1 O py + 8 0.107961 1 O py 13 0.033807 3 H s + 11 0.032361 2 H s 5 -0.026236 1 O pz - Vector 3 Occ=1.000000D+00 E=-4.773014D-01 + Vector 3 Occ=1.000000D+00 E=-4.773017D-01 MO Center= -6.3D-01, 1.4D+00, -9.2D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.412080 1 O px 7 0.342423 1 O px 12 -0.231196 3 H s 10 0.228418 2 H s - 13 -0.194923 3 H s 11 0.192195 2 H s + 13 -0.194922 3 H s 11 0.192195 2 H s + 4 0.053001 1 O py 8 0.040355 1 O py - Vector 4 Occ=1.000000D+00 E=-2.839778D-01 + Vector 4 Occ=1.000000D+00 E=-2.839783D-01 MO Center= -5.7D-01, 1.0D+00, -2.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.497796 1 O py 6 -0.451372 1 O s - 4 0.433278 1 O py + 4 0.433278 1 O py 10 0.119690 2 H s + 12 0.110020 3 H s 11 0.108483 2 H s + 1 0.101815 1 O s 13 0.101991 3 H s + 9 -0.085653 1 O pz 2 -0.080637 1 O s - Vector 5 Occ=1.000000D+00 E=-2.104319D-01 + Vector 5 Occ=1.000000D+00 E=-2.104322D-01 MO Center= -6.0D-01, 1.2D+00, -4.1D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.617522 1 O pz 5 0.516428 1 O pz + 8 0.116001 1 O py 4 0.094387 1 O py - Vector 6 Occ=0.000000D+00 E= 5.804903D-02 + Vector 6 Occ=0.000000D+00 E= 5.804878D-02 MO Center= -7.3D-01, 1.8D+00, -1.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.013370 1 O s 13 -0.850717 3 H s 11 -0.784983 2 H s 8 0.416329 1 O py - 4 0.234759 1 O py + 4 0.234759 1 O py 1 -0.119488 1 O s + 12 -0.113888 3 H s 10 -0.105378 2 H s + 9 -0.088596 1 O pz 7 -0.084049 1 O px - Vector 7 Occ=0.000000D+00 E= 1.501163D-01 + Vector 7 Occ=0.000000D+00 E= 1.501161D-01 MO Center= -6.2D-01, 1.7D+00, -1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.088170 2 H s 13 -1.036580 3 H s 7 -0.721789 1 O px 3 -0.376562 1 O px + 8 -0.112112 1 O py 10 0.108180 2 H s + 12 -0.101649 3 H s 4 -0.061031 1 O py + 6 -0.031482 1 O s - Vector 8 Occ=0.000000D+00 E= 8.994813D-01 + Vector 8 Occ=0.000000D+00 E= 8.994810D-01 MO Center= -7.7D-01, 1.5D+00, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.029264 3 H s 10 -0.880801 2 H s + 12 1.029264 3 H s 10 -0.880802 2 H s 13 -0.830903 3 H s 11 0.742999 2 H s 7 0.310329 1 O px 3 0.221729 1 O px - Vector 9 Occ=0.000000D+00 E= 9.264667D-01 + Vector 9 Occ=0.000000D+00 E= 9.264664D-01 MO Center= -5.6D-01, 1.7D+00, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.021203 2 H s 12 0.872875 3 H s - 11 -0.621670 2 H s 13 -0.503296 3 H s + 10 1.021202 2 H s 12 0.872875 3 H s + 11 -0.621669 2 H s 13 -0.503297 3 H s 4 -0.290347 1 O py 8 -0.167835 1 O py + 2 -0.083620 1 O s 5 0.060003 1 O pz + 1 0.055857 1 O s 9 0.035440 1 O pz Vector 10 Occ=0.000000D+00 E= 1.340357D+00 MO Center= -5.9D-01, 1.2D+00, -5.3D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.988049 1 O pz 9 -0.927478 1 O pz - 4 0.278782 1 O py 8 -0.276117 1 O py + 4 0.278783 1 O py 8 -0.276118 1 O py + 7 0.037621 1 O px 3 -0.035617 1 O px Vector 11 Occ=0.000000D+00 E= 1.382210D+00 MO Center= -5.7D-01, 1.0D+00, -1.5D-02, r^2= 7.5D-01 @@ -1886,7 +2020,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.304809 1 O pz 12 -0.296034 3 H s 10 -0.292305 2 H s 5 0.275322 1 O pz 6 0.206706 1 O s 7 -0.203145 1 O px - 3 0.170981 1 O px + 3 0.170981 1 O px 2 0.117246 1 O s Vector 12 Occ=0.000000D+00 E= 1.541768D+00 MO Center= -6.0D-01, 1.1D+00, -3.5D-02, r^2= 9.4D-01 @@ -1894,17 +2028,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----- ------------ --------------- ----- ------------ --------------- 7 1.473958 1 O px 3 -1.014304 1 O px 11 -0.516280 2 H s 13 0.505084 3 H s - 8 0.246152 1 O py 10 -0.228246 2 H s + 8 0.246152 1 O py 10 -0.228245 2 H s 12 0.210047 3 H s 4 -0.174627 1 O py - Vector 13 Occ=0.000000D+00 E= 2.641671D+00 + Vector 13 Occ=0.000000D+00 E= 2.641670D+00 MO Center= -6.2D-01, 1.3D+00, -8.3D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.982463 1 O s 2 -1.638395 1 O s - 8 0.438279 1 O py 11 -0.375906 2 H s + 8 0.438279 1 O py 11 -0.375907 2 H s 13 -0.373455 3 H s 10 -0.259226 2 H s - 12 -0.260378 3 H s + 12 -0.260378 3 H s 4 -0.128475 1 O py + 1 0.092263 1 O s 9 -0.091237 1 O pz DFT Final Beta Molecular Orbital Analysis @@ -1914,73 +2049,90 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO Center= -6.0D-01, 1.2D+00, -4.8D-02, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.981126 1 O s + 1 0.981126 1 O s 2 0.107695 1 O s + 6 -0.044016 1 O s - Vector 2 Occ=1.000000D+00 E=-9.031325D-01 + Vector 2 Occ=1.000000D+00 E=-9.031328D-01 MO Center= -6.3D-01, 1.4D+00, -9.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.674519 1 O s 1 -0.226163 1 O s - 2 0.209401 1 O s + 2 0.209401 1 O s 12 0.125908 3 H s + 10 0.124763 2 H s 4 0.119968 1 O py + 8 0.107961 1 O py 13 0.033807 3 H s + 11 0.032361 2 H s 5 -0.026236 1 O pz - Vector 3 Occ=1.000000D+00 E=-4.773014D-01 + Vector 3 Occ=1.000000D+00 E=-4.773017D-01 MO Center= -6.3D-01, 1.4D+00, -9.2D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.412080 1 O px 7 0.342423 1 O px 12 -0.231196 3 H s 10 0.228418 2 H s - 13 -0.194923 3 H s 11 0.192195 2 H s + 13 -0.194922 3 H s 11 0.192195 2 H s + 4 0.053001 1 O py 8 0.040355 1 O py - Vector 4 Occ=1.000000D+00 E=-2.839778D-01 + Vector 4 Occ=1.000000D+00 E=-2.839783D-01 MO Center= -5.7D-01, 1.0D+00, -2.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.497796 1 O py 6 -0.451372 1 O s - 4 0.433278 1 O py + 4 0.433278 1 O py 10 0.119690 2 H s + 12 0.110020 3 H s 11 0.108483 2 H s + 1 0.101815 1 O s 13 0.101991 3 H s + 9 -0.085653 1 O pz 2 -0.080637 1 O s - Vector 5 Occ=1.000000D+00 E=-2.104319D-01 + Vector 5 Occ=1.000000D+00 E=-2.104322D-01 MO Center= -6.0D-01, 1.2D+00, -4.1D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.617522 1 O pz 5 0.516428 1 O pz + 8 0.116001 1 O py 4 0.094387 1 O py - Vector 6 Occ=0.000000D+00 E= 5.804903D-02 + Vector 6 Occ=0.000000D+00 E= 5.804878D-02 MO Center= -7.3D-01, 1.8D+00, -1.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.013370 1 O s 13 -0.850717 3 H s 11 -0.784983 2 H s 8 0.416329 1 O py - 4 0.234759 1 O py + 4 0.234759 1 O py 1 -0.119488 1 O s + 12 -0.113888 3 H s 10 -0.105378 2 H s + 9 -0.088596 1 O pz 7 -0.084049 1 O px - Vector 7 Occ=0.000000D+00 E= 1.501163D-01 + Vector 7 Occ=0.000000D+00 E= 1.501161D-01 MO Center= -6.2D-01, 1.7D+00, -1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.088170 2 H s 13 -1.036580 3 H s 7 -0.721789 1 O px 3 -0.376562 1 O px + 8 -0.112112 1 O py 10 0.108180 2 H s + 12 -0.101649 3 H s 4 -0.061031 1 O py + 6 -0.031482 1 O s - Vector 8 Occ=0.000000D+00 E= 8.994813D-01 + Vector 8 Occ=0.000000D+00 E= 8.994810D-01 MO Center= -7.7D-01, 1.5D+00, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.029264 3 H s 10 -0.880801 2 H s + 12 1.029264 3 H s 10 -0.880802 2 H s 13 -0.830903 3 H s 11 0.742999 2 H s 7 0.310329 1 O px 3 0.221729 1 O px - Vector 9 Occ=0.000000D+00 E= 9.264667D-01 + Vector 9 Occ=0.000000D+00 E= 9.264664D-01 MO Center= -5.6D-01, 1.7D+00, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.021203 2 H s 12 0.872875 3 H s - 11 -0.621670 2 H s 13 -0.503296 3 H s + 10 1.021202 2 H s 12 0.872875 3 H s + 11 -0.621669 2 H s 13 -0.503297 3 H s 4 -0.290347 1 O py 8 -0.167835 1 O py + 2 -0.083620 1 O s 5 0.060003 1 O pz + 1 0.055857 1 O s 9 0.035440 1 O pz Vector 10 Occ=0.000000D+00 E= 1.340357D+00 MO Center= -5.9D-01, 1.2D+00, -5.3D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.988049 1 O pz 9 -0.927478 1 O pz - 4 0.278782 1 O py 8 -0.276117 1 O py + 4 0.278783 1 O py 8 -0.276118 1 O py + 7 0.037621 1 O px 3 -0.035617 1 O px Vector 11 Occ=0.000000D+00 E= 1.382210D+00 MO Center= -5.7D-01, 1.0D+00, -1.5D-02, r^2= 7.5D-01 @@ -1990,7 +2142,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.304809 1 O pz 12 -0.296034 3 H s 10 -0.292305 2 H s 5 0.275322 1 O pz 6 0.206706 1 O s 7 -0.203145 1 O px - 3 0.170981 1 O px + 3 0.170981 1 O px 2 0.117246 1 O s Vector 12 Occ=0.000000D+00 E= 1.541768D+00 MO Center= -6.0D-01, 1.1D+00, -3.5D-02, r^2= 9.4D-01 @@ -1998,17 +2150,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----- ------------ --------------- ----- ------------ --------------- 7 1.473958 1 O px 3 -1.014304 1 O px 11 -0.516280 2 H s 13 0.505084 3 H s - 8 0.246152 1 O py 10 -0.228246 2 H s + 8 0.246152 1 O py 10 -0.228245 2 H s 12 0.210047 3 H s 4 -0.174627 1 O py - Vector 13 Occ=0.000000D+00 E= 2.641671D+00 + Vector 13 Occ=0.000000D+00 E= 2.641670D+00 MO Center= -6.2D-01, 1.3D+00, -8.3D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.982463 1 O s 2 -1.638395 1 O s - 8 0.438279 1 O py 11 -0.375906 2 H s + 8 0.438279 1 O py 11 -0.375907 2 H s 13 -0.373455 3 H s 10 -0.259226 2 H s - 12 -0.260378 3 H s + 12 -0.260378 3 H s 4 -0.128475 1 O py + 1 0.092263 1 O s 9 -0.091237 1 O pz alpha - beta orbital overlaps @@ -2048,21 +2201,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 -0.135366 5.697871 5.697871 -11.531108 - 1 0 1 0 0.919886 -11.568163 -11.568163 24.056212 + 1 0 1 0 0.919887 -11.568163 -11.568163 24.056212 1 0 0 1 -0.192552 0.572687 0.572687 -1.337926 - 2 2 0 0 -2.596611 -10.141339 -10.141339 17.686067 - 2 1 1 0 -1.174467 13.101327 13.101327 -27.377122 + 2 2 0 0 -2.596610 -10.141339 -10.141339 17.686067 + 2 1 1 0 -1.174468 13.101327 13.101327 -27.377122 2 1 0 1 0.236826 -0.655415 -0.655415 1.547656 - 2 0 2 0 0.022527 -29.797746 -29.797746 59.618019 - 2 0 1 1 -0.723000 1.426696 1.426696 -3.576392 - 2 0 0 2 -4.984832 -2.619274 -2.619274 0.253717 + 2 0 2 0 0.022530 -29.797744 -29.797744 59.618019 + 2 0 1 1 -0.723001 1.426696 1.426696 -3.576392 + 2 0 0 2 -4.984831 -2.619274 -2.619274 0.253717 - Parallel integral file used 4 records with 0 large values - - - Task times cpu: 8.2s wall: 8.3s + Task times cpu: 3.5s wall: 3.5s NWChem Input Module @@ -2088,6 +2238,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals + itol2e modified to match energy + convergence criterion. General Information ------------------- @@ -2100,12 +2252,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 13 number of shells: 9 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -2139,23 +2291,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-10 movecs_read: failing reading from ./h2o1.movecs Duplicating RHF/ROHF vectors for UHF @@ -2164,7 +2316,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Water dimer DFT using fragment initial guess - Time after variat. SCF: 19.9 + WARNING: movecs_in_org=./h2o1.movecs not equal to movecs_in=./h2o1.fde.movecs + Time after variat. SCF: 8.8 == Preparing Frozen Density Embedding Matrix == (*) Nuclear contributions complete @@ -2176,56 +2329,56 @@ Water dimer DFT using fragment initial guess Grid_pts file = ./dimer.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 1079994 + Max. records in memory = 41 Max. recs in file = 253312716 (*) Electronic contributions complete == Created Frozen Density Embedding Matrix == - Time prior to 1st pass: 22.1 - - #quartets = 1.035D+03 #integrals = 3.715D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./dimer.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 202514 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time prior to 1st pass: 10.2 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12470544 - Stack Space remaining (MW): 13.11 13106940 + Heap Space remaining (MW): 0.00 44 + Stack Space remaining (MW): 26.21 26214140 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.8452259511 -8.50D+01 4.20D-03 2.75D-03 23.5 + d= 0,ls=0.0,diis 1 -75.8452303573 -8.50D+01 4.20D-03 2.75D-03 10.8 4.20D-03 2.75D-03 - d= 0,ls=0.0,diis 2 -75.8377729299 7.45D-03 1.87D-03 1.68D-03 25.0 + d= 0,ls=0.0,diis 2 -75.8377774371 7.45D-03 1.87D-03 1.68D-03 11.4 1.87D-03 1.68D-03 - d= 0,ls=0.0,diis 3 -75.8393469984 -1.57D-03 7.55D-04 3.24D-04 26.5 - 7.55D-04 3.24D-04 - d= 0,ls=0.0,diis 4 -75.8394937787 -1.47D-04 8.90D-05 2.04D-06 27.9 + d= 0,ls=0.0,diis 3 -75.8393514164 -1.57D-03 7.54D-04 3.24D-04 12.0 + 7.54D-04 3.24D-04 + d= 0,ls=0.0,diis 4 -75.8394981820 -1.47D-04 8.90D-05 2.04D-06 12.6 8.90D-05 2.04D-06 - d= 0,ls=0.0,diis 5 -75.8394581460 3.56D-05 1.31D-05 2.61D-08 29.5 + d= 0,ls=0.0,diis 5 -75.8394625495 3.56D-05 1.31D-05 2.61D-08 13.2 1.31D-05 2.61D-08 - d= 0,ls=0.0,diis 6 -75.8394596661 -1.52D-06 5.23D-07 6.86D-11 30.9 + d= 0,ls=0.0,diis 6 -75.8394640695 -1.52D-06 5.23D-07 6.86D-11 13.8 5.23D-07 6.86D-11 - d= 0,ls=0.0,diis 7 -75.8394597428 -7.66D-08 9.15D-09 4.55D-14 32.4 + d= 0,ls=0.0,diis 7 -75.8394641461 -7.66D-08 9.15D-09 4.55D-14 14.4 9.15D-09 4.55D-14 + d= 0,ls=0.0,diis 8 -75.8394641439 2.23D-09 4.48D-10 9.31D-17 15.0 + 4.48D-10 9.31D-17 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 9 -75.8394641440 -7.64D-11 5.38D-11 1.74D-19 15.5 + 5.38D-11 1.74D-19 - Total DFT energy = -75.839459742767 - One electron energy = -123.120304607943 - Coulomb energy = 46.984183138722 - Exchange-Corr. energy = -8.809973371167 + Total DFT energy = -75.839464143963 + One electron energy = -123.120310560320 + Coulomb energy = 46.984184785789 + Exchange-Corr. energy = -8.809973467053 Nuclear repulsion energy = 9.106635097621 - Numeric. integr. density = 9.999999994942 + Numeric. integr. density = 9.999999999952 - Total iterative time = 10.3s + Total iterative time = 5.3s @@ -2236,75 +2389,91 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO Center= -6.0D-01, 1.2D+00, -4.8D-02, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.981089 1 O s + 1 0.981089 1 O s 2 0.107856 1 O s + 6 -0.044075 1 O s - Vector 2 Occ=1.000000D+00 E=-8.958563D-01 + Vector 2 Occ=1.000000D+00 E=-8.958566D-01 MO Center= -6.3D-01, 1.4D+00, -9.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.672486 1 O s 1 -0.225510 1 O s - 2 0.209236 1 O s + 6 0.672487 1 O s 1 -0.225510 1 O s + 2 0.209236 1 O s 10 0.126923 2 H s + 12 0.123645 3 H s 4 0.122605 1 O py + 8 0.120871 1 O py 13 0.031909 3 H s + 11 0.030922 2 H s 5 -0.025645 1 O pz - Vector 3 Occ=1.000000D+00 E=-4.687929D-01 + Vector 3 Occ=1.000000D+00 E=-4.687933D-01 MO Center= -6.3D-01, 1.4D+00, -9.3D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.411526 1 O px 7 0.332631 1 O px - 10 0.235689 2 H s 12 -0.231909 3 H s + 10 0.235689 2 H s 12 -0.231908 3 H s 13 -0.200196 3 H s 11 0.192183 2 H s + 4 0.060612 1 O py 8 0.056628 1 O py - Vector 4 Occ=1.000000D+00 E=-2.523335D-01 + Vector 4 Occ=1.000000D+00 E=-2.523340D-01 MO Center= -5.9D-01, 1.0D+00, -1.3D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.494663 1 O s 8 -0.451149 1 O py - 4 -0.434200 1 O py + 6 0.494662 1 O s 8 -0.451149 1 O py + 4 -0.434200 1 O py 13 -0.142941 3 H s + 12 -0.128435 3 H s 11 -0.126956 2 H s + 9 0.121324 1 O pz 10 -0.114238 2 H s + 1 -0.110147 1 O s 5 0.110204 1 O pz - Vector 5 Occ=1.000000D+00 E=-2.004908D-01 + Vector 5 Occ=1.000000D+00 E=-2.004912D-01 MO Center= -5.9D-01, 1.2D+00, -5.7D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.610446 1 O pz 5 0.511412 1 O pz + 8 0.141609 1 O py 4 0.124753 1 O py - Vector 6 Occ=0.000000D+00 E= 6.807495D-02 + Vector 6 Occ=0.000000D+00 E= 6.807492D-02 MO Center= -7.2D-01, 1.8D+00, -1.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.995966 1 O s 13 -0.838885 3 H s 11 -0.787965 2 H s 8 0.421367 1 O py - 4 0.263049 1 O py + 4 0.263049 1 O py 1 -0.114145 1 O s + 10 -0.109236 2 H s 12 -0.096573 3 H s + 9 -0.088107 1 O pz 7 -0.069704 1 O px - Vector 7 Occ=0.000000D+00 E= 1.564412D-01 + Vector 7 Occ=0.000000D+00 E= 1.564411D-01 MO Center= -6.3D-01, 1.7D+00, -1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.082004 2 H s 13 -1.045991 3 H s - 7 -0.720989 1 O px 3 -0.379439 1 O px + 7 -0.720988 1 O px 3 -0.379439 1 O px + 8 -0.109258 1 O py 10 0.106046 2 H s + 12 -0.095405 3 H s 4 -0.054014 1 O py - Vector 8 Occ=0.000000D+00 E= 9.117013D-01 + Vector 8 Occ=0.000000D+00 E= 9.117011D-01 MO Center= -8.5D-01, 1.5D+00, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.070684 3 H s 13 -0.859116 3 H s + 12 1.070683 3 H s 13 -0.859116 3 H s 10 -0.819584 2 H s 11 0.713473 2 H s 7 0.288410 1 O px 3 0.243860 1 O px + 8 0.028731 1 O py - Vector 9 Occ=0.000000D+00 E= 9.326984D-01 + Vector 9 Occ=0.000000D+00 E= 9.326982D-01 MO Center= -4.7D-01, 1.8D+00, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.072016 2 H s 12 0.815162 3 H s 11 -0.670252 2 H s 13 -0.448134 3 H s 4 -0.281139 1 O py 8 -0.177140 1 O py + 2 -0.085049 1 O s 5 0.060832 1 O pz + 1 0.056120 1 O s 9 0.035332 1 O pz - Vector 10 Occ=0.000000D+00 E= 1.356984D+00 + Vector 10 Occ=0.000000D+00 E= 1.356983D+00 MO Center= -5.9D-01, 1.2D+00, -4.4D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.013608 1 O pz 9 -0.958039 1 O pz - 4 0.162430 1 O py + 4 0.162430 1 O py 8 -0.144067 1 O py - Vector 11 Occ=0.000000D+00 E= 1.450288D+00 + Vector 11 Occ=0.000000D+00 E= 1.450287D+00 MO Center= -6.1D-01, 1.0D+00, -2.4D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -2312,14 +2481,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 -0.304390 2 H s 12 -0.274918 3 H s 6 0.233414 1 O s 9 -0.192857 1 O pz 11 -0.161164 2 H s 5 0.153576 1 O pz + 2 0.091613 1 O s 1 -0.046790 1 O s - Vector 12 Occ=0.000000D+00 E= 1.571440D+00 + Vector 12 Occ=0.000000D+00 E= 1.571439D+00 MO Center= -5.5D-01, 1.1D+00, -3.3D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.497023 1 O px 3 -1.022566 1 O px 13 0.510883 3 H s 11 -0.478367 2 H s - 12 0.266420 3 H s 10 -0.200832 2 H s + 12 0.266419 3 H s 10 -0.200832 2 H s + 8 0.061472 1 O py 6 -0.036048 1 O s Vector 13 Occ=0.000000D+00 E= 2.652350D+00 MO Center= -6.1D-01, 1.3D+00, -8.3D-02, r^2= 7.6D-01 @@ -2328,7 +2499,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 1.978428 1 O s 2 -1.639712 1 O s 8 0.420321 1 O py 11 -0.375009 2 H s 13 -0.368390 3 H s 10 -0.258269 2 H s - 12 -0.253722 3 H s + 12 -0.253723 3 H s 4 -0.116378 1 O py + 1 0.092949 1 O s 9 -0.090615 1 O pz DFT Final Beta Molecular Orbital Analysis @@ -2338,75 +2510,91 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO Center= -6.0D-01, 1.2D+00, -4.8D-02, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.981089 1 O s + 1 0.981089 1 O s 2 0.107856 1 O s + 6 -0.044075 1 O s - Vector 2 Occ=1.000000D+00 E=-8.958563D-01 + Vector 2 Occ=1.000000D+00 E=-8.958566D-01 MO Center= -6.3D-01, 1.4D+00, -9.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.672486 1 O s 1 -0.225510 1 O s - 2 0.209236 1 O s + 6 0.672487 1 O s 1 -0.225510 1 O s + 2 0.209236 1 O s 10 0.126923 2 H s + 12 0.123645 3 H s 4 0.122605 1 O py + 8 0.120871 1 O py 13 0.031909 3 H s + 11 0.030922 2 H s 5 -0.025645 1 O pz - Vector 3 Occ=1.000000D+00 E=-4.687929D-01 + Vector 3 Occ=1.000000D+00 E=-4.687933D-01 MO Center= -6.3D-01, 1.4D+00, -9.3D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.411526 1 O px 7 0.332631 1 O px - 10 0.235689 2 H s 12 -0.231909 3 H s + 10 0.235689 2 H s 12 -0.231908 3 H s 13 -0.200196 3 H s 11 0.192183 2 H s + 4 0.060612 1 O py 8 0.056628 1 O py - Vector 4 Occ=1.000000D+00 E=-2.523335D-01 + Vector 4 Occ=1.000000D+00 E=-2.523340D-01 MO Center= -5.9D-01, 1.0D+00, -1.3D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.494663 1 O s 8 -0.451149 1 O py - 4 -0.434200 1 O py + 6 0.494662 1 O s 8 -0.451149 1 O py + 4 -0.434200 1 O py 13 -0.142941 3 H s + 12 -0.128435 3 H s 11 -0.126956 2 H s + 9 0.121324 1 O pz 10 -0.114238 2 H s + 1 -0.110147 1 O s 5 0.110204 1 O pz - Vector 5 Occ=1.000000D+00 E=-2.004908D-01 + Vector 5 Occ=1.000000D+00 E=-2.004912D-01 MO Center= -5.9D-01, 1.2D+00, -5.7D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.610446 1 O pz 5 0.511412 1 O pz + 8 0.141609 1 O py 4 0.124753 1 O py - Vector 6 Occ=0.000000D+00 E= 6.807495D-02 + Vector 6 Occ=0.000000D+00 E= 6.807492D-02 MO Center= -7.2D-01, 1.8D+00, -1.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.995966 1 O s 13 -0.838885 3 H s 11 -0.787965 2 H s 8 0.421367 1 O py - 4 0.263049 1 O py + 4 0.263049 1 O py 1 -0.114145 1 O s + 10 -0.109236 2 H s 12 -0.096573 3 H s + 9 -0.088107 1 O pz 7 -0.069704 1 O px - Vector 7 Occ=0.000000D+00 E= 1.564412D-01 + Vector 7 Occ=0.000000D+00 E= 1.564411D-01 MO Center= -6.3D-01, 1.7D+00, -1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.082004 2 H s 13 -1.045991 3 H s - 7 -0.720989 1 O px 3 -0.379439 1 O px + 7 -0.720988 1 O px 3 -0.379439 1 O px + 8 -0.109258 1 O py 10 0.106046 2 H s + 12 -0.095405 3 H s 4 -0.054014 1 O py - Vector 8 Occ=0.000000D+00 E= 9.117013D-01 + Vector 8 Occ=0.000000D+00 E= 9.117011D-01 MO Center= -8.5D-01, 1.5D+00, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.070684 3 H s 13 -0.859116 3 H s + 12 1.070683 3 H s 13 -0.859116 3 H s 10 -0.819584 2 H s 11 0.713473 2 H s 7 0.288410 1 O px 3 0.243860 1 O px + 8 0.028731 1 O py - Vector 9 Occ=0.000000D+00 E= 9.326984D-01 + Vector 9 Occ=0.000000D+00 E= 9.326982D-01 MO Center= -4.7D-01, 1.8D+00, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.072016 2 H s 12 0.815162 3 H s 11 -0.670252 2 H s 13 -0.448134 3 H s 4 -0.281139 1 O py 8 -0.177140 1 O py + 2 -0.085049 1 O s 5 0.060832 1 O pz + 1 0.056120 1 O s 9 0.035332 1 O pz - Vector 10 Occ=0.000000D+00 E= 1.356984D+00 + Vector 10 Occ=0.000000D+00 E= 1.356983D+00 MO Center= -5.9D-01, 1.2D+00, -4.4D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.013608 1 O pz 9 -0.958039 1 O pz - 4 0.162430 1 O py + 4 0.162430 1 O py 8 -0.144067 1 O py - Vector 11 Occ=0.000000D+00 E= 1.450288D+00 + Vector 11 Occ=0.000000D+00 E= 1.450287D+00 MO Center= -6.1D-01, 1.0D+00, -2.4D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -2414,14 +2602,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 -0.304390 2 H s 12 -0.274918 3 H s 6 0.233414 1 O s 9 -0.192857 1 O pz 11 -0.161164 2 H s 5 0.153576 1 O pz + 2 0.091613 1 O s 1 -0.046790 1 O s - Vector 12 Occ=0.000000D+00 E= 1.571440D+00 + Vector 12 Occ=0.000000D+00 E= 1.571439D+00 MO Center= -5.5D-01, 1.1D+00, -3.3D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.497023 1 O px 3 -1.022566 1 O px 13 0.510883 3 H s 11 -0.478367 2 H s - 12 0.266420 3 H s 10 -0.200832 2 H s + 12 0.266419 3 H s 10 -0.200832 2 H s + 8 0.061472 1 O py 6 -0.036048 1 O s Vector 13 Occ=0.000000D+00 E= 2.652350D+00 MO Center= -6.1D-01, 1.3D+00, -8.3D-02, r^2= 7.6D-01 @@ -2430,7 +2620,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 1.978428 1 O s 2 -1.639712 1 O s 8 0.420321 1 O py 11 -0.375009 2 H s 13 -0.368390 3 H s 10 -0.258269 2 H s - 12 -0.253722 3 H s + 12 -0.253723 3 H s 4 -0.116378 1 O py + 1 0.092949 1 O s 9 -0.090615 1 O pz alpha - beta orbital overlaps @@ -2449,7 +2640,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- Expectation value of S2: -------------------------- - = -0.0000 (Exact = 0.0000) + = 0.0000 (Exact = 0.0000) center of mass @@ -2469,22 +2660,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 -0.076114 5.727497 5.727497 -11.531108 - 1 0 1 0 0.829121 -11.613546 -11.613546 24.056212 + 1 1 0 0 -0.076115 5.727497 5.727497 -11.531108 + 1 0 1 0 0.829122 -11.613545 -11.613545 24.056212 1 0 0 1 -0.177867 0.580029 0.580029 -1.337926 - 2 2 0 0 -2.830036 -10.258052 -10.258052 17.686067 - 2 1 1 0 -0.939830 13.218646 13.218646 -27.377122 - 2 1 0 1 0.208541 -0.669557 -0.669557 1.547656 - 2 0 2 0 -0.381464 -29.999741 -29.999741 59.618019 + 2 2 0 0 -2.830033 -10.258050 -10.258050 17.686067 + 2 1 1 0 -0.939832 13.218645 13.218645 -27.377122 + 2 1 0 1 0.208542 -0.669557 -0.669557 1.547656 + 2 0 2 0 -0.381460 -29.999739 -29.999739 59.618019 2 0 1 1 -0.673092 1.451650 1.451650 -3.576392 2 0 0 2 -4.980861 -2.617289 -2.617289 0.253717 - Parallel integral file used 4 records with 0 large values - - - Task times cpu: 12.5s wall: 12.5s + Task times cpu: 6.8s wall: 6.8s NWChem Input Module @@ -2510,6 +2698,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Caching 1-el integrals + itol2e modified to match energy + convergence criterion. General Information ------------------- @@ -2522,12 +2712,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 13 number of shells: 9 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -2561,23 +2751,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-10 movecs_read: failing reading from ./h2o1.movecs Duplicating RHF/ROHF vectors for UHF @@ -2586,7 +2776,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Water dimer DFT using fragment initial guess - Time after variat. SCF: 32.4 + WARNING: movecs_in_org=./h2o1.movecs not equal to movecs_in=./h2o1.fde.movecs + Time after variat. SCF: 15.6 == Preparing Frozen Density Embedding Matrix == (*) Nuclear contributions complete @@ -2598,56 +2789,56 @@ Water dimer DFT using fragment initial guess Grid_pts file = ./dimer.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 1079994 + Max. records in memory = 41 Max. recs in file = 253312716 (*) Electronic contributions complete == Created Frozen Density Embedding Matrix == - Time prior to 1st pass: 34.6 - - #quartets = 1.035D+03 #integrals = 3.715D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./dimer.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 202514 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time prior to 1st pass: 17.0 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.47 12470544 - Stack Space remaining (MW): 13.11 13106940 + Heap Space remaining (MW): 0.00 44 + Stack Space remaining (MW): 26.21 26214140 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.8452259447 -8.50D+01 4.20D-03 2.75D-03 36.0 + d= 0,ls=0.0,diis 1 -75.8452303573 -8.50D+01 4.20D-03 2.75D-03 17.6 4.20D-03 2.75D-03 - d= 0,ls=0.0,diis 2 -75.8377729241 7.45D-03 1.87D-03 1.68D-03 37.5 + d= 0,ls=0.0,diis 2 -75.8377774371 7.45D-03 1.87D-03 1.68D-03 18.2 1.87D-03 1.68D-03 - d= 0,ls=0.0,diis 3 -75.8393469926 -1.57D-03 7.55D-04 3.24D-04 39.0 - 7.55D-04 3.24D-04 - d= 0,ls=0.0,diis 4 -75.8394937728 -1.47D-04 8.90D-05 2.04D-06 40.5 + d= 0,ls=0.0,diis 3 -75.8393514164 -1.57D-03 7.54D-04 3.24D-04 18.7 + 7.54D-04 3.24D-04 + d= 0,ls=0.0,diis 4 -75.8394981820 -1.47D-04 8.90D-05 2.04D-06 19.3 8.90D-05 2.04D-06 - d= 0,ls=0.0,diis 5 -75.8394581401 3.56D-05 1.31D-05 2.61D-08 41.9 + d= 0,ls=0.0,diis 5 -75.8394625496 3.56D-05 1.31D-05 2.61D-08 19.9 1.31D-05 2.61D-08 - d= 0,ls=0.0,diis 6 -75.8394596603 -1.52D-06 5.23D-07 6.86D-11 43.4 + d= 0,ls=0.0,diis 6 -75.8394640695 -1.52D-06 5.23D-07 6.86D-11 20.5 5.23D-07 6.86D-11 - d= 0,ls=0.0,diis 7 -75.8394597369 -7.66D-08 9.15D-09 4.55D-14 44.9 + d= 0,ls=0.0,diis 7 -75.8394641461 -7.66D-08 9.15D-09 4.55D-14 21.0 9.15D-09 4.55D-14 + d= 0,ls=0.0,diis 8 -75.8394641439 2.23D-09 4.48D-10 9.31D-17 21.6 + 4.48D-10 9.31D-17 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 9 -75.8394641440 -7.64D-11 5.38D-11 1.74D-19 22.2 + 5.38D-11 1.74D-19 - Total DFT energy = -75.839459736913 - One electron energy = -123.120304601080 - Coulomb energy = 46.984183136712 - Exchange-Corr. energy = -8.809973370167 + Total DFT energy = -75.839464143967 + One electron energy = -123.120310560315 + Coulomb energy = 46.984184785783 + Exchange-Corr. energy = -8.809973467056 Nuclear repulsion energy = 9.106635097621 - Numeric. integr. density = 9.999999994589 + Numeric. integr. density = 9.999999999954 - Total iterative time = 10.3s + Total iterative time = 5.2s @@ -2658,75 +2849,91 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO Center= -6.0D-01, 1.2D+00, -4.8D-02, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.981089 1 O s + 1 0.981089 1 O s 2 0.107856 1 O s + 6 -0.044075 1 O s - Vector 2 Occ=1.000000D+00 E=-8.958563D-01 + Vector 2 Occ=1.000000D+00 E=-8.958566D-01 MO Center= -6.3D-01, 1.4D+00, -9.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.672486 1 O s 1 -0.225510 1 O s - 2 0.209236 1 O s + 6 0.672487 1 O s 1 -0.225510 1 O s + 2 0.209236 1 O s 10 0.126923 2 H s + 12 0.123645 3 H s 4 0.122605 1 O py + 8 0.120871 1 O py 13 0.031909 3 H s + 11 0.030922 2 H s 5 -0.025645 1 O pz - Vector 3 Occ=1.000000D+00 E=-4.687929D-01 + Vector 3 Occ=1.000000D+00 E=-4.687933D-01 MO Center= -6.3D-01, 1.4D+00, -9.3D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.411526 1 O px 7 0.332631 1 O px - 10 0.235689 2 H s 12 -0.231909 3 H s + 10 0.235689 2 H s 12 -0.231908 3 H s 13 -0.200196 3 H s 11 0.192183 2 H s + 4 0.060612 1 O py 8 0.056628 1 O py - Vector 4 Occ=1.000000D+00 E=-2.523335D-01 + Vector 4 Occ=1.000000D+00 E=-2.523340D-01 MO Center= -5.9D-01, 1.0D+00, -1.3D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.494663 1 O s 8 -0.451149 1 O py - 4 -0.434200 1 O py + 6 0.494662 1 O s 8 -0.451149 1 O py + 4 -0.434200 1 O py 13 -0.142941 3 H s + 12 -0.128435 3 H s 11 -0.126956 2 H s + 9 0.121324 1 O pz 10 -0.114238 2 H s + 1 -0.110147 1 O s 5 0.110204 1 O pz - Vector 5 Occ=1.000000D+00 E=-2.004908D-01 + Vector 5 Occ=1.000000D+00 E=-2.004912D-01 MO Center= -5.9D-01, 1.2D+00, -5.7D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.610446 1 O pz 5 0.511412 1 O pz + 8 0.141609 1 O py 4 0.124753 1 O py - Vector 6 Occ=0.000000D+00 E= 6.807495D-02 + Vector 6 Occ=0.000000D+00 E= 6.807492D-02 MO Center= -7.2D-01, 1.8D+00, -1.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.995966 1 O s 13 -0.838885 3 H s 11 -0.787965 2 H s 8 0.421367 1 O py - 4 0.263049 1 O py + 4 0.263049 1 O py 1 -0.114145 1 O s + 10 -0.109236 2 H s 12 -0.096573 3 H s + 9 -0.088107 1 O pz 7 -0.069704 1 O px - Vector 7 Occ=0.000000D+00 E= 1.564412D-01 + Vector 7 Occ=0.000000D+00 E= 1.564411D-01 MO Center= -6.3D-01, 1.7D+00, -1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.082004 2 H s 13 -1.045991 3 H s - 7 -0.720989 1 O px 3 -0.379439 1 O px + 7 -0.720988 1 O px 3 -0.379439 1 O px + 8 -0.109258 1 O py 10 0.106046 2 H s + 12 -0.095405 3 H s 4 -0.054014 1 O py - Vector 8 Occ=0.000000D+00 E= 9.117013D-01 + Vector 8 Occ=0.000000D+00 E= 9.117011D-01 MO Center= -8.5D-01, 1.5D+00, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.070683 3 H s 13 -0.859116 3 H s 10 -0.819584 2 H s 11 0.713473 2 H s 7 0.288410 1 O px 3 0.243860 1 O px + 8 0.028731 1 O py - Vector 9 Occ=0.000000D+00 E= 9.326984D-01 + Vector 9 Occ=0.000000D+00 E= 9.326982D-01 MO Center= -4.7D-01, 1.8D+00, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.072016 2 H s 12 0.815162 3 H s 11 -0.670252 2 H s 13 -0.448134 3 H s 4 -0.281139 1 O py 8 -0.177140 1 O py + 2 -0.085049 1 O s 5 0.060832 1 O pz + 1 0.056120 1 O s 9 0.035332 1 O pz - Vector 10 Occ=0.000000D+00 E= 1.356984D+00 + Vector 10 Occ=0.000000D+00 E= 1.356983D+00 MO Center= -5.9D-01, 1.2D+00, -4.4D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.013608 1 O pz 9 -0.958039 1 O pz - 4 0.162430 1 O py + 4 0.162430 1 O py 8 -0.144067 1 O py - Vector 11 Occ=0.000000D+00 E= 1.450288D+00 + Vector 11 Occ=0.000000D+00 E= 1.450287D+00 MO Center= -6.1D-01, 1.0D+00, -2.4D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -2734,14 +2941,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 -0.304390 2 H s 12 -0.274918 3 H s 6 0.233414 1 O s 9 -0.192857 1 O pz 11 -0.161164 2 H s 5 0.153576 1 O pz + 2 0.091613 1 O s 1 -0.046790 1 O s - Vector 12 Occ=0.000000D+00 E= 1.571440D+00 + Vector 12 Occ=0.000000D+00 E= 1.571439D+00 MO Center= -5.5D-01, 1.1D+00, -3.3D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.497023 1 O px 3 -1.022566 1 O px 13 0.510883 3 H s 11 -0.478367 2 H s - 12 0.266420 3 H s 10 -0.200832 2 H s + 12 0.266419 3 H s 10 -0.200832 2 H s + 8 0.061472 1 O py 6 -0.036048 1 O s Vector 13 Occ=0.000000D+00 E= 2.652350D+00 MO Center= -6.1D-01, 1.3D+00, -8.3D-02, r^2= 7.6D-01 @@ -2750,7 +2959,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 1.978428 1 O s 2 -1.639712 1 O s 8 0.420321 1 O py 11 -0.375009 2 H s 13 -0.368390 3 H s 10 -0.258269 2 H s - 12 -0.253722 3 H s + 12 -0.253723 3 H s 4 -0.116378 1 O py + 1 0.092949 1 O s 9 -0.090615 1 O pz DFT Final Beta Molecular Orbital Analysis @@ -2760,75 +2970,91 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO Center= -6.0D-01, 1.2D+00, -4.8D-02, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.981089 1 O s + 1 0.981089 1 O s 2 0.107856 1 O s + 6 -0.044075 1 O s - Vector 2 Occ=1.000000D+00 E=-8.958563D-01 + Vector 2 Occ=1.000000D+00 E=-8.958566D-01 MO Center= -6.3D-01, 1.4D+00, -9.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.672486 1 O s 1 -0.225510 1 O s - 2 0.209236 1 O s + 6 0.672487 1 O s 1 -0.225510 1 O s + 2 0.209236 1 O s 10 0.126923 2 H s + 12 0.123645 3 H s 4 0.122605 1 O py + 8 0.120871 1 O py 13 0.031909 3 H s + 11 0.030922 2 H s 5 -0.025645 1 O pz - Vector 3 Occ=1.000000D+00 E=-4.687929D-01 + Vector 3 Occ=1.000000D+00 E=-4.687933D-01 MO Center= -6.3D-01, 1.4D+00, -9.3D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.411526 1 O px 7 0.332631 1 O px - 10 0.235689 2 H s 12 -0.231909 3 H s + 10 0.235689 2 H s 12 -0.231908 3 H s 13 -0.200196 3 H s 11 0.192183 2 H s + 4 0.060612 1 O py 8 0.056628 1 O py - Vector 4 Occ=1.000000D+00 E=-2.523335D-01 + Vector 4 Occ=1.000000D+00 E=-2.523340D-01 MO Center= -5.9D-01, 1.0D+00, -1.3D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.494663 1 O s 8 -0.451149 1 O py - 4 -0.434200 1 O py + 6 0.494662 1 O s 8 -0.451149 1 O py + 4 -0.434200 1 O py 13 -0.142941 3 H s + 12 -0.128435 3 H s 11 -0.126956 2 H s + 9 0.121324 1 O pz 10 -0.114238 2 H s + 1 -0.110147 1 O s 5 0.110204 1 O pz - Vector 5 Occ=1.000000D+00 E=-2.004908D-01 + Vector 5 Occ=1.000000D+00 E=-2.004912D-01 MO Center= -5.9D-01, 1.2D+00, -5.7D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.610446 1 O pz 5 0.511412 1 O pz + 8 0.141609 1 O py 4 0.124753 1 O py - Vector 6 Occ=0.000000D+00 E= 6.807495D-02 + Vector 6 Occ=0.000000D+00 E= 6.807492D-02 MO Center= -7.2D-01, 1.8D+00, -1.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.995966 1 O s 13 -0.838885 3 H s 11 -0.787965 2 H s 8 0.421367 1 O py - 4 0.263049 1 O py + 4 0.263049 1 O py 1 -0.114145 1 O s + 10 -0.109236 2 H s 12 -0.096573 3 H s + 9 -0.088107 1 O pz 7 -0.069704 1 O px - Vector 7 Occ=0.000000D+00 E= 1.564412D-01 + Vector 7 Occ=0.000000D+00 E= 1.564411D-01 MO Center= -6.3D-01, 1.7D+00, -1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.082004 2 H s 13 -1.045991 3 H s - 7 -0.720989 1 O px 3 -0.379439 1 O px + 7 -0.720988 1 O px 3 -0.379439 1 O px + 8 -0.109258 1 O py 10 0.106046 2 H s + 12 -0.095405 3 H s 4 -0.054014 1 O py - Vector 8 Occ=0.000000D+00 E= 9.117013D-01 + Vector 8 Occ=0.000000D+00 E= 9.117011D-01 MO Center= -8.5D-01, 1.5D+00, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.070683 3 H s 13 -0.859116 3 H s 10 -0.819584 2 H s 11 0.713473 2 H s 7 0.288410 1 O px 3 0.243860 1 O px + 8 0.028731 1 O py - Vector 9 Occ=0.000000D+00 E= 9.326984D-01 + Vector 9 Occ=0.000000D+00 E= 9.326982D-01 MO Center= -4.7D-01, 1.8D+00, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.072016 2 H s 12 0.815162 3 H s 11 -0.670252 2 H s 13 -0.448134 3 H s 4 -0.281139 1 O py 8 -0.177140 1 O py + 2 -0.085049 1 O s 5 0.060832 1 O pz + 1 0.056120 1 O s 9 0.035332 1 O pz - Vector 10 Occ=0.000000D+00 E= 1.356984D+00 + Vector 10 Occ=0.000000D+00 E= 1.356983D+00 MO Center= -5.9D-01, 1.2D+00, -4.4D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.013608 1 O pz 9 -0.958039 1 O pz - 4 0.162430 1 O py + 4 0.162430 1 O py 8 -0.144067 1 O py - Vector 11 Occ=0.000000D+00 E= 1.450288D+00 + Vector 11 Occ=0.000000D+00 E= 1.450287D+00 MO Center= -6.1D-01, 1.0D+00, -2.4D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -2836,14 +3062,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 -0.304390 2 H s 12 -0.274918 3 H s 6 0.233414 1 O s 9 -0.192857 1 O pz 11 -0.161164 2 H s 5 0.153576 1 O pz + 2 0.091613 1 O s 1 -0.046790 1 O s - Vector 12 Occ=0.000000D+00 E= 1.571440D+00 + Vector 12 Occ=0.000000D+00 E= 1.571439D+00 MO Center= -5.5D-01, 1.1D+00, -3.3D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.497023 1 O px 3 -1.022566 1 O px 13 0.510883 3 H s 11 -0.478367 2 H s - 12 0.266420 3 H s 10 -0.200832 2 H s + 12 0.266419 3 H s 10 -0.200832 2 H s + 8 0.061472 1 O py 6 -0.036048 1 O s Vector 13 Occ=0.000000D+00 E= 2.652350D+00 MO Center= -6.1D-01, 1.3D+00, -8.3D-02, r^2= 7.6D-01 @@ -2852,7 +3080,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 1.978428 1 O s 2 -1.639712 1 O s 8 0.420321 1 O py 11 -0.375009 2 H s 13 -0.368390 3 H s 10 -0.258269 2 H s - 12 -0.253722 3 H s + 12 -0.253723 3 H s 4 -0.116378 1 O py + 1 0.092949 1 O s 9 -0.090615 1 O pz alpha - beta orbital overlaps @@ -2871,7 +3100,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- Expectation value of S2: -------------------------- - = -0.0000 (Exact = 0.0000) + = 0.0000 (Exact = 0.0000) center of mass @@ -2891,22 +3120,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 -0.076114 5.727497 5.727497 -11.531108 - 1 0 1 0 0.829121 -11.613546 -11.613546 24.056212 + 1 1 0 0 -0.076115 5.727497 5.727497 -11.531108 + 1 0 1 0 0.829122 -11.613545 -11.613545 24.056212 1 0 0 1 -0.177867 0.580029 0.580029 -1.337926 - 2 2 0 0 -2.830036 -10.258052 -10.258052 17.686067 - 2 1 1 0 -0.939830 13.218646 13.218646 -27.377122 - 2 1 0 1 0.208541 -0.669557 -0.669557 1.547656 - 2 0 2 0 -0.381464 -29.999741 -29.999741 59.618019 + 2 2 0 0 -2.830033 -10.258050 -10.258050 17.686067 + 2 1 1 0 -0.939832 13.218645 13.218645 -27.377122 + 2 1 0 1 0.208542 -0.669557 -0.669557 1.547656 + 2 0 2 0 -0.381460 -29.999739 -29.999739 59.618019 2 0 1 1 -0.673092 1.451650 1.451650 -3.576392 2 0 0 2 -4.980861 -2.617289 -2.617289 0.253717 - Parallel integral file used 4 records with 0 large values - - - Task times cpu: 12.5s wall: 12.5s + Task times cpu: 6.6s wall: 6.6s NWChem Input Module @@ -2918,30 +3144,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 1443 1443 8.66e+04 2336 7.11e+04 0 0 1289 -number of processes/call 1.23e+00 1.41e+00 1.04e+00 0.00e+00 0.00e+00 -bytes total: 1.57e+07 1.36e+06 1.32e+07 0.00e+00 0.00e+00 1.03e+04 -bytes remote: 4.57e+06 2.53e+05 2.70e+06 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 68224 bytes - MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 99, address 0x150002328: + type of elements: double precision + number of elements: 33554432 + address of client space: 0x150002380 + index for client space: 132033333 + total number of bytes: 268435552 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 29 80 - current total bytes 0 0 - maximum total bytes 8926248 22510472 - maximum total K-bytes 8927 22511 - maximum total M-bytes 9 23 + current number of blocks 1 0 + maximum number of blocks 27 87 + current total bytes 268435552 0 + maximum total bytes 276312896 22510504 + maximum total K-bytes 276313 22511 + maximum total M-bytes 277 23 CITATION @@ -2949,32 +3170,52 @@ MA usage statistics: Please cite the following reference when publishing results obtained with NWChem: - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 AUTHORS ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, M. Dupuis, + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 44.8s wall: 45.0s + Total times cpu: 22.2s wall: 22.2s From 964077885f52e79fee0669b1940af49ed3f20086 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= Date: Wed, 14 Dec 2022 11:05:15 -0800 Subject: [PATCH 067/134] update [ci skip] --- release.notes.7.2.0 | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/release.notes.7.2.0 b/release.notes.7.2.0 index 574fb615b5..57638b56ea 100644 --- a/release.notes.7.2.0 +++ b/release.notes.7.2.0 @@ -37,7 +37,9 @@ Gaussian DFT module: - wb97, wb97-d3 and wb97x - r2SCAN, r2SCAN-L - +Basis set +* added autoaux fitting basis sets to libraries.bse +* new "bse" input option From e212ad65206a4db1386560343acb9414c0a12a1f Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 15 Dec 2022 18:03:26 -0800 Subject: [PATCH 068/134] external LIBXC: LIBXC_DIR replaced by LIBXC_INCLUDE/LIBXC_LIB --- src/config/makefile.h | 4 ++-- src/nwdft/libxc/GNUmakefile | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index 5f73bb1bf1..9de2d51090 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -3637,9 +3637,9 @@ ifdef USE_LIBXC endif # we use an external libxc library out of LIBXC_DIR -ifdef LIBXC_DIR +ifdef LIBXC_LIB DEFINES += -DUSE_LIBXC - EXTRA_LIBS += -L$(LIBXC_DIR)/lib + EXTRA_LIBS += -L$(LIBXC_LIB) EXTRA_LIBS += -lxcf03 -lxc endif diff --git a/src/nwdft/libxc/GNUmakefile b/src/nwdft/libxc/GNUmakefile index 798180a7f7..b8cd1ec397 100644 --- a/src/nwdft/libxc/GNUmakefile +++ b/src/nwdft/libxc/GNUmakefile @@ -14,8 +14,8 @@ LIB_INCLUDES = -I../include ifdef USE_LIBXC LIB_INCLUDES += -I../../libext/libxc/install/include endif -ifdef LIBXC_DIR -LIB_INCLUDES += -I$(LIBXC_DIR)/include +ifdef LIBXC_INCLUDE +LIB_INCLUDES += -I$(LIBXC_INCLUDE) endif LIB_INCLUDES += -I. From b55ad84b757c2cf9484b852e6005a61bba58ff6c Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 15 Dec 2022 18:06:12 -0800 Subject: [PATCH 069/134] fixes for libxc 3 and 4 --- src/nwdft/libxc/libxc.fh | 3 +++ src/nwdft/libxc/nwchem_libxc_compute.F | 10 +++++++++- src/nwdft/libxc/nwchem_libxc_read.F | 8 ++++++++ src/nwdft/libxc/nwchem_libxc_util.F | 12 ++++++++---- 4 files changed, 28 insertions(+), 5 deletions(-) diff --git a/src/nwdft/libxc/libxc.fh b/src/nwdft/libxc/libxc.fh index f25a9e945e..49bd2024a3 100644 --- a/src/nwdft/libxc/libxc.fh +++ b/src/nwdft/libxc/libxc.fh @@ -1,3 +1,6 @@ +#if XC_MAJOR_VERSION < 4 +#error "need libxc version > 4 " +#endif integer, parameter :: maxfunc = 100 integer :: libxc_nfuncs diff --git a/src/nwdft/libxc/nwchem_libxc_compute.F b/src/nwdft/libxc/nwchem_libxc_compute.F index 0cce76dfb1..3a56ce11f5 100644 --- a/src/nwdft/libxc/nwchem_libxc_compute.F +++ b/src/nwdft/libxc/nwchem_libxc_compute.F @@ -63,7 +63,11 @@ logical gga,mgga,dolap logical,external :: nwchem_libxc_family +#if XC_MAJOR_VERSION > 5 integer(c_size_t) :: nqs +#else + integer*4 :: nqs +#endif #ifdef USE_LIBXC type(xc_f03_func_t) :: xcfunc @@ -158,8 +162,11 @@ call xc_f03_func_set_zeta_threshold(xcfunc, 1d-10) select case(libxc_family(ifunc)) +#if XC_MAJOR_VERSION > 5 case (XC_FAMILY_LDA, XC_FAMILY_HYB_LDA) - +#else + case (XC_FAMILY_LDA) +#endif if ((.not.do_2nd) .and. (.not.do_3rd)) then call xc_f03_lda_exc_vxc(xcfunc,nqs, $ dbl_mb(krho),dbl_mb(kexc),dbl_mb(kvrho)) @@ -224,6 +231,7 @@ mgga = .true. dolap = iand(libxc_flags(ifunc),xc_flags_needs_laplacian).eq. $ xc_flags_needs_laplacian +#endif if (iand(libxc_flags(ifunc),xc_flags_have_exc).eq. $ xc_flags_have_exc) then diff --git a/src/nwdft/libxc/nwchem_libxc_read.F b/src/nwdft/libxc/nwchem_libxc_read.F index 23028bfe37..b68e2a3208 100644 --- a/src/nwdft/libxc/nwchem_libxc_read.F +++ b/src/nwdft/libxc/nwchem_libxc_read.F @@ -41,7 +41,11 @@ xcfamily = xc_f03_func_info_get_family(xcinfo) select case(xcfamily) +#if XC_MAJOR_VERSION > 5 case (XC_FAMILY_LDA, XC_FAMILY_HYB_LDA) +#else + case (XC_FAMILY_LDA) +#endif case (XC_FAMILY_GGA, XC_FAMILY_HYB_GGA) case (XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA) case default @@ -50,7 +54,11 @@ endselect select case(xcfamily) +#if XC_MAJOR_VERSION > 5 case (XC_FAMILY_HYB_LDA, XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA) +#else + case (XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA) +#endif if (iand(xcflags,xc_flags_hyb_cam).eq.xc_flags_hyb_cam) then call xc_f03_hyb_cam_coef(xcfunc,cam_omega,cam_alpha,cam_beta) diff --git a/src/nwdft/libxc/nwchem_libxc_util.F b/src/nwdft/libxc/nwchem_libxc_util.F index 48e743a096..f670f35bc3 100644 --- a/src/nwdft/libxc/nwchem_libxc_util.F +++ b/src/nwdft/libxc/nwchem_libxc_util.F @@ -74,8 +74,10 @@ use,intrinsic :: iso_c_binding #ifdef USE_LIBXC use xc_f03_lib_m, only: xc_f03_version_string, - $ xc_f03_reference, - $ xc_f03_functional_get_name +#if XC_MAJOR_VERSION > 5 + $ xc_f03_reference, +#endif + $ xc_f03_functional_get_name #endif implicit none @@ -110,8 +112,10 @@ use,intrinsic :: iso_c_binding #ifdef USE_LIBXC use xc_f03_lib_m, only: xc_f03_version_string, - $ xc_f03_reference, - $ xc_f03_functional_get_name +#if XC_MAJOR_VERSION > 5 + $ xc_f03_reference, +#endif + $ xc_f03_functional_get_name #endif implicit none From b022c6a94ebaa010d2470bf853dee7fb0ea660a5 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 15 Dec 2022 18:15:21 -0800 Subject: [PATCH 070/134] USE_LIBXC=-1 to use libxc pkgs --- .github/workflows/github_actions.yml | 1 + travis/build_env.sh | 3 +++ travis/nwchem.bashrc | 6 ++++++ 3 files changed, 10 insertions(+) diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index 4a475fb3d7..7e466e6910 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -136,6 +136,7 @@ jobs: nwchem_modules: "qmandpw qmd" fc: gfortran-11 cc: gcc-11 + use_libxc: -1 - os: ubuntu-20.04 experimental: true mpi_impl: mpich diff --git a/travis/build_env.sh b/travis/build_env.sh index b0c8b01c77..92eae5cf14 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -145,6 +145,9 @@ fi sudo apt-get -y install gcc-11 gfortran-11 g++-11 fi fi + if [[ "$USE_LIBXC" == "-1" ]]; then + sudo apt-get -y install libxc-dev + fi if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]]; then sh ./"$base".sh -a -c -s --action remove --install-dir $IONEAPI_ROOT --eula accept sh ./"$hpc".sh -a -c -s --action remove --install-dir $IONEAPI_ROOT --eula accept diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc index 3cefc4935f..0caba2edf3 100644 --- a/travis/nwchem.bashrc +++ b/travis/nwchem.bashrc @@ -188,3 +188,9 @@ if [[ "$FC" == "gfortran" ]]; then export NWCHEM_MODULES=$(echo $NWCHEM_MODULES |sed 's/xtb//') fi fi + +if [[ "$USE_LIBXC" == "-1" ]]; then + unset USE_LIBXC + export LIBXC_LIB=/usr/lib/x86_64-linux-gnu + export LIBXC_INCLUDE=/usr/include +fi From 354c611ffa8b9d4f0f238215b48438297f98f4da Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 15 Dec 2022 18:56:50 -0800 Subject: [PATCH 071/134] removed erroneous #endif --- src/nwdft/libxc/nwchem_libxc_compute.F | 1 - 1 file changed, 1 deletion(-) diff --git a/src/nwdft/libxc/nwchem_libxc_compute.F b/src/nwdft/libxc/nwchem_libxc_compute.F index 3a56ce11f5..f7ac9abe65 100644 --- a/src/nwdft/libxc/nwchem_libxc_compute.F +++ b/src/nwdft/libxc/nwchem_libxc_compute.F @@ -231,7 +231,6 @@ mgga = .true. dolap = iand(libxc_flags(ifunc),xc_flags_needs_laplacian).eq. $ xc_flags_needs_laplacian -#endif if (iand(libxc_flags(ifunc),xc_flags_have_exc).eq. $ xc_flags_have_exc) then From e256fd001b1a27d457ab49fc91a47f7907c2cb7e Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 15 Dec 2022 18:57:27 -0800 Subject: [PATCH 072/134] check libxc version only when the define USE_LIBXC exists --- src/nwdft/libxc/libxc.fh | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/nwdft/libxc/libxc.fh b/src/nwdft/libxc/libxc.fh index 49bd2024a3..4a361a462c 100644 --- a/src/nwdft/libxc/libxc.fh +++ b/src/nwdft/libxc/libxc.fh @@ -1,5 +1,7 @@ +#ifdef USE_LIBXC #if XC_MAJOR_VERSION < 4 #error "need libxc version > 4 " +#endif #endif integer, parameter :: maxfunc = 100 From 68163622d382c48901a7373ea541c4c8096f9aa2 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 15 Dec 2022 20:59:25 -0800 Subject: [PATCH 073/134] extract XC_MAJOR_VERSION --- src/nwdft/libxc/GNUmakefile | 2 ++ src/nwdft/libxc/libxc.fh | 2 +- 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/src/nwdft/libxc/GNUmakefile b/src/nwdft/libxc/GNUmakefile index b8cd1ec397..e1a5c07206 100644 --- a/src/nwdft/libxc/GNUmakefile +++ b/src/nwdft/libxc/GNUmakefile @@ -19,5 +19,7 @@ LIB_INCLUDES += -I$(LIBXC_INCLUDE) endif LIB_INCLUDES += -I. +LIB_DEFINES += -DXC_MAJOR_VERSION=$(shell grep XC_MAJOR_VERSION /usr/include/xc_version.h |cut -d " " -f 3) + include ../../config/makefile.h include ../../config/makelib.h diff --git a/src/nwdft/libxc/libxc.fh b/src/nwdft/libxc/libxc.fh index 4a361a462c..f55cf8656a 100644 --- a/src/nwdft/libxc/libxc.fh +++ b/src/nwdft/libxc/libxc.fh @@ -1,6 +1,6 @@ #ifdef USE_LIBXC #if XC_MAJOR_VERSION < 4 -#error "need libxc version > 4 " +#error "need libxc version > 3 " #endif #endif integer, parameter :: maxfunc = 100 From 365d60826d2b07611c1c5307031d25a6feef209f Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 15 Dec 2022 21:35:03 -0800 Subject: [PATCH 074/134] defined XC_MAJOR_VERSION only when needed --- src/nwdft/libxc/GNUmakefile | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/nwdft/libxc/GNUmakefile b/src/nwdft/libxc/GNUmakefile index e1a5c07206..1d28614f91 100644 --- a/src/nwdft/libxc/GNUmakefile +++ b/src/nwdft/libxc/GNUmakefile @@ -12,14 +12,15 @@ LIBRARY = libnwdft.a LIB_INCLUDES = -I../include ifdef USE_LIBXC +LIB_DEFINES += -DXC_MAJOR_VERSION=$(shell grep XC_MAJOR_VERSION ../../libext/libxc/install/include/xc_version.h |cut -d " " -f 3) LIB_INCLUDES += -I../../libext/libxc/install/include endif ifdef LIBXC_INCLUDE +LIB_DEFINES += -DXC_MAJOR_VERSION=$(shell grep XC_MAJOR_VERSION $(LIBXC_INCLUDE)/xc_version.h |cut -d " " -f 3) LIB_INCLUDES += -I$(LIBXC_INCLUDE) endif LIB_INCLUDES += -I. -LIB_DEFINES += -DXC_MAJOR_VERSION=$(shell grep XC_MAJOR_VERSION /usr/include/xc_version.h |cut -d " " -f 3) include ../../config/makefile.h include ../../config/makelib.h From f3a6c9a740c07adfd5c38705cc9568d705c2b2a1 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 16 Dec 2022 09:57:19 -0800 Subject: [PATCH 075/134] detect size of libxc np --- src/nwdft/libxc/GNUmakefile | 5 ++++- src/nwdft/libxc/libxc_findsizenp.sh | 18 ++++++++++++++++++ src/nwdft/libxc/nwchem_libxc_compute.F | 8 +++++--- 3 files changed, 27 insertions(+), 4 deletions(-) create mode 100755 src/nwdft/libxc/libxc_findsizenp.sh diff --git a/src/nwdft/libxc/GNUmakefile b/src/nwdft/libxc/GNUmakefile index 1d28614f91..9324840c8d 100644 --- a/src/nwdft/libxc/GNUmakefile +++ b/src/nwdft/libxc/GNUmakefile @@ -13,10 +13,13 @@ LIBRARY = libnwdft.a LIB_INCLUDES = -I../include ifdef USE_LIBXC LIB_DEFINES += -DXC_MAJOR_VERSION=$(shell grep XC_MAJOR_VERSION ../../libext/libxc/install/include/xc_version.h |cut -d " " -f 3) +LIB_DEFINES += -DLIBXC_NP_SIZE=$(shell ./libxc_findsizenp.sh ../../libext/libxc/install/include) LIB_INCLUDES += -I../../libext/libxc/install/include endif ifdef LIBXC_INCLUDE -LIB_DEFINES += -DXC_MAJOR_VERSION=$(shell grep XC_MAJOR_VERSION $(LIBXC_INCLUDE)/xc_version.h |cut -d " " -f 3) +LIB_DEFINES += -DXC_MAJOR_VERSION=$(shell grep XC_MAJOR_VE +RSION $(LIBXC_INCLUDE)/xc_version.h |cut -d " " -f 3) +LIB_DEFINES += -DLIBXC_NP_SIZE=$(shell ./libxc_findsizenp.sh $(LIBXC_INCLUDE)) LIB_INCLUDES += -I$(LIBXC_INCLUDE) endif LIB_INCLUDES += -I. diff --git a/src/nwdft/libxc/libxc_findsizenp.sh b/src/nwdft/libxc/libxc_findsizenp.sh new file mode 100755 index 0000000000..185d296148 --- /dev/null +++ b/src/nwdft/libxc/libxc_findsizenp.sh @@ -0,0 +1,18 @@ +#!/usr/bin/env bash +npstring=$(egrep np "$1"/xc.h|head -1) +np_array=($npstring) +count=-1 +sizenp_string=' ' +for substring in "${np_array[@]}"; do + [[ $substring == "np," ]] && sizenp_string=${np_array[$count]} && break + ((++count)) +done +if [[ "$sizenp_string" == 'int' ]]; then + size_np=4 +elif [[ "$sizenp_string" == 'size_t' ]]; then + size_np=8 +else + echo "unexpected sizenp_string $sizenp_string" + exit 1 +fi +echo $size_np diff --git a/src/nwdft/libxc/nwchem_libxc_compute.F b/src/nwdft/libxc/nwchem_libxc_compute.F index f7ac9abe65..0db19ba582 100644 --- a/src/nwdft/libxc/nwchem_libxc_compute.F +++ b/src/nwdft/libxc/nwchem_libxc_compute.F @@ -63,10 +63,12 @@ logical gga,mgga,dolap logical,external :: nwchem_libxc_family -#if XC_MAJOR_VERSION > 5 +#if LIBXC_NP_SIZE == 4 + integer*4 nqs +#elif LIBXC_NP_SIZE == 8 integer(c_size_t) :: nqs -#else - integer*4 :: nqs +#elif +#error "unexpected value for LIBXC_NP_SIZE" #endif #ifdef USE_LIBXC type(xc_f03_func_t) :: xcfunc From 005912cf173d55f232ef1449202117a205cd286a Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 16 Dec 2022 09:59:31 -0800 Subject: [PATCH 076/134] typo --- src/nwdft/libxc/GNUmakefile | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/nwdft/libxc/GNUmakefile b/src/nwdft/libxc/GNUmakefile index 9324840c8d..b40903ee3a 100644 --- a/src/nwdft/libxc/GNUmakefile +++ b/src/nwdft/libxc/GNUmakefile @@ -17,8 +17,7 @@ LIB_DEFINES += -DLIBXC_NP_SIZE=$(shell ./libxc_findsizenp.sh ../../libext/libxc/ LIB_INCLUDES += -I../../libext/libxc/install/include endif ifdef LIBXC_INCLUDE -LIB_DEFINES += -DXC_MAJOR_VERSION=$(shell grep XC_MAJOR_VE -RSION $(LIBXC_INCLUDE)/xc_version.h |cut -d " " -f 3) +LIB_DEFINES += -DXC_MAJOR_VERSION=$(shell grep XC_MAJOR_VERSION $(LIBXC_INCLUDE)/xc_version.h |cut -d " " -f 3) LIB_DEFINES += -DLIBXC_NP_SIZE=$(shell ./libxc_findsizenp.sh $(LIBXC_INCLUDE)) LIB_INCLUDES += -I$(LIBXC_INCLUDE) endif From 5e252f987d98e6defa7c5aa964c3f9f5bb280094 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 16 Dec 2022 10:49:22 -0800 Subject: [PATCH 077/134] fix for stubbing --- src/nwdft/libxc/nwchem_libxc_compute.F | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/nwdft/libxc/nwchem_libxc_compute.F b/src/nwdft/libxc/nwchem_libxc_compute.F index 0db19ba582..c4efa93dde 100644 --- a/src/nwdft/libxc/nwchem_libxc_compute.F +++ b/src/nwdft/libxc/nwchem_libxc_compute.F @@ -57,6 +57,7 @@ double precision :: Amat3(nq,NCOL_AMAT3) double precision :: Cmat3(nq,NCOL_CMAT3) +#ifdef USE_LIBXC double precision :: fac double precision, external :: ddot @@ -67,10 +68,9 @@ integer*4 nqs #elif LIBXC_NP_SIZE == 8 integer(c_size_t) :: nqs -#elif +#else #error "unexpected value for LIBXC_NP_SIZE" #endif -#ifdef USE_LIBXC type(xc_f03_func_t) :: xcfunc gga = .false. From cb5abdc5fe419b13e64ee2c6704c610bc94d5a83 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 16 Dec 2022 16:23:54 -0800 Subject: [PATCH 078/134] added test for ubuntu2004 libxc --- .github/workflows/github_actions.yml | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index 7e466e6910..d196d48a9e 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -129,6 +129,16 @@ jobs: nwchem_modules: "tce" fc: gfortran-11 cc: gcc-11 + - os: ubuntu-20.04 + experimental: true + mpi_impl: mpich + armci_network: MPI-TS + nwchem_modules: "nwdft solvation driver" + fc: gfortran + cc: gcc + use_libxc: -1 + blas: "internal" + blas_size: 8 - os: ubuntu-22.04 experimental: true mpi_impl: mpich From 2e9ce24982251400be35ffc3cb2823671ec2143c Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 16 Dec 2022 17:12:40 -0800 Subject: [PATCH 079/134] fixes for libxc 4 --- src/nwdft/libxc/nwchem_libxc_compute.F | 29 ++++++++++++++++++++++++-- src/nwdft/libxc/nwchem_libxc_read.F | 4 ++-- src/nwdft/libxc/nwchem_libxc_util.F | 4 ++-- 3 files changed, 31 insertions(+), 6 deletions(-) diff --git a/src/nwdft/libxc/nwchem_libxc_compute.F b/src/nwdft/libxc/nwchem_libxc_compute.F index c4efa93dde..d029e2d82b 100644 --- a/src/nwdft/libxc/nwchem_libxc_compute.F +++ b/src/nwdft/libxc/nwchem_libxc_compute.F @@ -159,12 +159,13 @@ fac = libxc_facts(ifunc) call xc_f03_func_init(xcfunc,libxc_funcs(ifunc),polarized) +#if XC_MAJOR_VERSION > 4 call xc_f03_func_set_dens_threshold(xcfunc, tol_rho) call xc_f03_func_set_sigma_threshold(xcfunc, tol_rho**2) call xc_f03_func_set_zeta_threshold(xcfunc, 1d-10) - +#endif select case(libxc_family(ifunc)) -#if XC_MAJOR_VERSION > 5 +#if XC_MAJOR_VERSION > 4 case (XC_FAMILY_LDA, XC_FAMILY_HYB_LDA) #else case (XC_FAMILY_LDA) @@ -173,12 +174,20 @@ call xc_f03_lda_exc_vxc(xcfunc,nqs, $ dbl_mb(krho),dbl_mb(kexc),dbl_mb(kvrho)) elseif (.not.do_3rd) then +#if XC_MAJOR_VERSION > 4 call xc_f03_lda_exc_vxc_fxc(xcfunc,nqs,dbl_mb(krho), $ dbl_mb(kexc),dbl_mb(kvrho),dbl_mb(kv2rho2)) +#else + call errquit(' libxc interface incomplete',0,0) +#endif else +#if XC_MAJOR_VERSION > 4 call xc_f03_lda_exc_vxc_fxc_kxc(xcfunc,nqs,dbl_mb(krho), $ dbl_mb(kexc),dbl_mb(kvrho),dbl_mb(kv2rho2), $ dbl_mb(kv3rho3)) +#else + call errquit(' libxc interface incomplete',0,0) +#endif endif @@ -195,17 +204,25 @@ $ dbl_mb(kexc), $ dbl_mb(kvrho),dbl_mb(kvsigma)) elseif (.not.do_3rd) then +#if XC_MAJOR_VERSION > 4 call xc_f03_gga_exc_vxc_fxc(xcfunc,nqs, $ dbl_mb(krho),dbl_mb(ksigma),dbl_mb(kexc), $ dbl_mb(kvrho),dbl_mb(kvsigma),dbl_mb(kv2rho2), $ dbl_mb(kv2rhosig),dbl_mb(kv2sig2)) +#else + call errquit(' libxc interface incomplete',0,0) +#endif else +#if XC_MAJOR_VERSION > 4 call xc_f03_gga_exc_vxc_fxc_kxc(xcfunc,nqs, $ dbl_mb(krho),dbl_mb(ksigma),dbl_mb(kexc), $ dbl_mb(kvrho),dbl_mb(kvsigma),dbl_mb(kv2rho2), $ dbl_mb(kv2rhosig),dbl_mb(kv2sig2), $ dbl_mb(kv3rho3),dbl_mb(kv3rho2sig), $ dbl_mb(kv3rhosig2),dbl_mb(kv3sig3)) +#else + call errquit(' libxc interface incomplete',0,0) +#endif endif else if ((.not.do_2nd).and.(.not.do_3rd)) then @@ -213,17 +230,25 @@ $ dbl_mb(krho),dbl_mb(ksigma), $ dbl_mb(kvrho),dbl_mb(kvsigma)) elseif (.not.do_3rd) then +#if XC_MAJOR_VERSION > 4 call xc_f03_gga_vxc_fxc(xcfunc,nqs, $ dbl_mb(krho),dbl_mb(ksigma), $ dbl_mb(kvrho),dbl_mb(kvsigma),dbl_mb(kv2rho2), $ dbl_mb(kv2rhosig),dbl_mb(kv2sig2)) +#else + call errquit(' libxc interface incomplete',0,0) +#endif else +#if XC_MAJOR_VERSION > 4 call xc_f03_gga_vxc_fxc_kxc(xcfunc,nqs, $ dbl_mb(krho),dbl_mb(ksigma), $ dbl_mb(kvrho),dbl_mb(kvsigma),dbl_mb(kv2rho2), $ dbl_mb(kv2rhosig),dbl_mb(kv2sig2), $ dbl_mb(kv3rho3),dbl_mb(kv3rho2sig), $ dbl_mb(kv3rhosig2),dbl_mb(kv3sig3)) +#else + call errquit(' libxc interface incomplete',0,0) +#endif endif call dfill(nq,0d0,dbl_mb(kexc),1) endif diff --git a/src/nwdft/libxc/nwchem_libxc_read.F b/src/nwdft/libxc/nwchem_libxc_read.F index b68e2a3208..18b6ae0156 100644 --- a/src/nwdft/libxc/nwchem_libxc_read.F +++ b/src/nwdft/libxc/nwchem_libxc_read.F @@ -41,7 +41,7 @@ xcfamily = xc_f03_func_info_get_family(xcinfo) select case(xcfamily) -#if XC_MAJOR_VERSION > 5 +#if XC_MAJOR_VERSION > 4 case (XC_FAMILY_LDA, XC_FAMILY_HYB_LDA) #else case (XC_FAMILY_LDA) @@ -54,7 +54,7 @@ endselect select case(xcfamily) -#if XC_MAJOR_VERSION > 5 +#if XC_MAJOR_VERSION > 4 case (XC_FAMILY_HYB_LDA, XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA) #else case (XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA) diff --git a/src/nwdft/libxc/nwchem_libxc_util.F b/src/nwdft/libxc/nwchem_libxc_util.F index f670f35bc3..57e95e679e 100644 --- a/src/nwdft/libxc/nwchem_libxc_util.F +++ b/src/nwdft/libxc/nwchem_libxc_util.F @@ -74,7 +74,7 @@ use,intrinsic :: iso_c_binding #ifdef USE_LIBXC use xc_f03_lib_m, only: xc_f03_version_string, -#if XC_MAJOR_VERSION > 5 +#if XC_MAJOR_VERSION > 4 $ xc_f03_reference, #endif $ xc_f03_functional_get_name @@ -112,7 +112,7 @@ use,intrinsic :: iso_c_binding #ifdef USE_LIBXC use xc_f03_lib_m, only: xc_f03_version_string, -#if XC_MAJOR_VERSION > 5 +#if XC_MAJOR_VERSION > 4 $ xc_f03_reference, #endif $ xc_f03_functional_get_name From 64eb0f562b840b5d5a2f12c333dbadd9e3491cef Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 16 Dec 2022 17:14:38 -0800 Subject: [PATCH 080/134] DENABLE_FORTRAN03=ON for version 4 --- src/libext/libxc/build_libxc.sh | 1 + 1 file changed, 1 insertion(+) diff --git a/src/libext/libxc/build_libxc.sh b/src/libext/libxc/build_libxc.sh index efc8e5b13f..e305a3af71 100755 --- a/src/libext/libxc/build_libxc.sh +++ b/src/libext/libxc/build_libxc.sh @@ -120,6 +120,7 @@ fi $CMAKE -E env CFLAGS="$cflags" LDFLAGS="$ldflags" FCFLAGS="$fcflags" FFLAGS="$fcflags" \ $CMAKE -DCMAKE_INSTALL_PREFIX=${NWCHEM_TOP}/src/libext/libxc/install -DCMAKE_C_COMPILER=$CC -DENABLE_FORTRAN=ON -DCMAKE_Fortran_COMPILER=$FC -DDISABLE_KXC=OFF \ -DENABLE_XHOST="$enable_xhost_flag" \ +-DENABLE_FORTRAN03=ON \ -DCMAKE_INSTALL_LIBDIR="lib" -DCMAKE_BUILD_TYPE=Release .. make -j4 | tee make.log From a5923e59a66b5d4c5b0cfeafc7485b29c716a25d Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 19 Dec 2022 11:58:56 -0800 Subject: [PATCH 081/134] remove duplicate [ci skip] --- QA/doqmtests.mpi | 2 -- 1 file changed, 2 deletions(-) diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 387a0c94f7..56442fc2fd 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -519,8 +519,6 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np carbon_fon let "myexit+=$?" -./runtests.mpi.unix procs $np ch5n_nbo -let "myexit+=$?" ./runtests.mpi.unix procs $np tpss tpssh let "myexit+=$?" # From ff16d36128f5d9b3f5cdc4fa6695e7819e7a9631 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= Date: Wed, 21 Dec 2022 12:42:36 -0800 Subject: [PATCH 082/134] badge update [ci skip] --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index e9afc74c30..22582feac6 100644 --- a/README.md +++ b/README.md @@ -1,5 +1,5 @@ -[![NWChem_CI](https://img.shields.io/github/workflow/status/nwchemgit/nwchem/NWChem_CI)](https://github.com/nwchemgit/nwchem/actions) +[![NWChem_CI](https://img.shields.io/github/actions/workflow/status/nwchemgit/nwchem/github_actions.yml?style=plastic)](https://github.com/nwchemgit/nwchem/actions) [![License](https://img.shields.io/badge/license-ECL2-blue.svg)](https://raw.githubusercontent.com/nwchemgit/nwchem/master/LICENSE.md) [![Github Downloads All Releases](https://img.shields.io/github/downloads/nwchemgit/nwchem/total.svg)](https://github.com/nwchemgit/nwchem/releases) From b8628e3ea6d6048d433c4a06b73f918428a301d8 Mon Sep 17 00:00:00 2001 From: Daniel Mejia-Rodriguez Date: Mon, 19 Dec 2022 16:00:33 -0800 Subject: [PATCH 083/134] Changes for LibXC 4.x --- src/nwdft/libxc/nwchem_libxc_compute.F | 53 ++++++++++++++++++++++---- src/nwdft/libxc/nwchem_libxc_util.F | 12 +----- 2 files changed, 48 insertions(+), 17 deletions(-) diff --git a/src/nwdft/libxc/nwchem_libxc_compute.F b/src/nwdft/libxc/nwchem_libxc_compute.F index d029e2d82b..b0b7afa8d5 100644 --- a/src/nwdft/libxc/nwchem_libxc_compute.F +++ b/src/nwdft/libxc/nwchem_libxc_compute.F @@ -159,8 +159,8 @@ fac = libxc_facts(ifunc) call xc_f03_func_init(xcfunc,libxc_funcs(ifunc),polarized) -#if XC_MAJOR_VERSION > 4 call xc_f03_func_set_dens_threshold(xcfunc, tol_rho) +#if XC_MAJOR_VERSION > 4 call xc_f03_func_set_sigma_threshold(xcfunc, tol_rho**2) call xc_f03_func_set_zeta_threshold(xcfunc, 1d-10) #endif @@ -178,7 +178,9 @@ call xc_f03_lda_exc_vxc_fxc(xcfunc,nqs,dbl_mb(krho), $ dbl_mb(kexc),dbl_mb(kvrho),dbl_mb(kv2rho2)) #else - call errquit(' libxc interface incomplete',0,0) + call xc_f03_lda_exc_vxc(xcfunc,nqs,dbl_mb(krho), + $ dbl_mb(kexc),dbl_mb(kvrho)) + call xc_f03_lda_fxc(xcfunc,nqs,dbl_mb(krho),dbl_mb(kv2rho2)) #endif else #if XC_MAJOR_VERSION > 4 @@ -186,7 +188,10 @@ $ dbl_mb(kexc),dbl_mb(kvrho),dbl_mb(kv2rho2), $ dbl_mb(kv3rho3)) #else - call errquit(' libxc interface incomplete',0,0) + call xc_f03_lda_exc_vxc(xcfunc,nqs,dbl_mb(krho), + $ dbl_mb(kexc),dbl_mb(kvrho)) + call xc_f03_lda_fxc(xcfunc,nqs,dbl_mb(krho),dbl_mb(kv2rho2)) + call xc_f03_lda_kxc(xcfunc,nqs,dbl_mb(krho),dbl_mb(kv3rho3)) #endif endif @@ -210,7 +215,14 @@ $ dbl_mb(kvrho),dbl_mb(kvsigma),dbl_mb(kv2rho2), $ dbl_mb(kv2rhosig),dbl_mb(kv2sig2)) #else - call errquit(' libxc interface incomplete',0,0) + call xc_f03_gga_exc_vxc(xcfunc,nqs, + $ dbl_mb(krho),dbl_mb(ksigma), + $ dbl_mb(kexc), + $ dbl_mb(kvrho),dbl_mb(kvsigma)) + call xc_f03_gga_fxc(xcfunc,nqs, + $ dbl_mb(krho),dbl_mb(ksigma), + $ dbl_mb(kv2rho2),dbl_mb(kv2rhosig), + $ dbl_mb(kv2sig2)) #endif else #if XC_MAJOR_VERSION > 4 @@ -221,7 +233,18 @@ $ dbl_mb(kv3rho3),dbl_mb(kv3rho2sig), $ dbl_mb(kv3rhosig2),dbl_mb(kv3sig3)) #else - call errquit(' libxc interface incomplete',0,0) + call xc_f03_gga_exc_vxc(xcfunc,nqs, + $ dbl_mb(krho),dbl_mb(ksigma), + $ dbl_mb(kexc), + $ dbl_mb(kvrho),dbl_mb(kvsigma)) + call xc_f03_gga_fxc(xcfunc,nqs, + $ dbl_mb(krho),dbl_mb(ksigma), + $ dbl_mb(kv2rho2),dbl_mb(kv2rhosig), + $ dbl_mb(kv2sig2)) + call xc_f03_gga_kxc(xcfunc,nqs, + $ dbl_mb(krho),dbl_mb(ksigma), + $ dbl_mb(kv3rho3),dbl_mb(kv3rho2sig), + $ dbl_mb(kv3rhosig2),dbl_mb(kv3sig3)) #endif endif else @@ -236,7 +259,13 @@ $ dbl_mb(kvrho),dbl_mb(kvsigma),dbl_mb(kv2rho2), $ dbl_mb(kv2rhosig),dbl_mb(kv2sig2)) #else - call errquit(' libxc interface incomplete',0,0) + call xc_f03_gga_vxc(xcfunc,nqs, + $ dbl_mb(krho),dbl_mb(ksigma), + $ dbl_mb(kvrho),dbl_mb(kvsigma)) + call xc_f03_gga_fxc(xcfunc,nqs, + $ dbl_mb(krho),dbl_mb(ksigma), + $ dbl_mb(kv2rho2),dbl_mb(kv2rhosig), + $ dbl_mb(kv2sig2)) #endif else #if XC_MAJOR_VERSION > 4 @@ -247,7 +276,17 @@ $ dbl_mb(kv3rho3),dbl_mb(kv3rho2sig), $ dbl_mb(kv3rhosig2),dbl_mb(kv3sig3)) #else - call errquit(' libxc interface incomplete',0,0) + call xc_f03_gga_vxc(xcfunc,nqs, + $ dbl_mb(krho),dbl_mb(ksigma), + $ dbl_mb(kvrho),dbl_mb(kvsigma)) + call xc_f03_gga_fxc(xcfunc,nqs, + $ dbl_mb(krho),dbl_mb(ksigma), + $ dbl_mb(kv2rho2),dbl_mb(kv2rhosig), + $ dbl_mb(kv2sig2)) + call xc_f03_gga_kxc(xcfunc,nqs, + $ dbl_mb(krho),dbl_mb(ksigma), + $ dbl_mb(kv3rho3),dbl_mb(kv3rho2sig), + $ dbl_mb(kv3rhosig2),dbl_mb(kv3sig3)) #endif endif call dfill(nq,0d0,dbl_mb(kexc),1) diff --git a/src/nwdft/libxc/nwchem_libxc_util.F b/src/nwdft/libxc/nwchem_libxc_util.F index 57e95e679e..36b370af18 100644 --- a/src/nwdft/libxc/nwchem_libxc_util.F +++ b/src/nwdft/libxc/nwchem_libxc_util.F @@ -73,11 +73,7 @@ subroutine nwchem_libxc_print use,intrinsic :: iso_c_binding #ifdef USE_LIBXC - use xc_f03_lib_m, only: xc_f03_version_string, -#if XC_MAJOR_VERSION > 4 - $ xc_f03_reference, -#endif - $ xc_f03_functional_get_name + use xc_f03_lib_m, only: xc_f03_functional_get_name #endif implicit none @@ -111,11 +107,7 @@ subroutine nwchem_libxc_print_header use,intrinsic :: iso_c_binding #ifdef USE_LIBXC - use xc_f03_lib_m, only: xc_f03_version_string, -#if XC_MAJOR_VERSION > 4 - $ xc_f03_reference, -#endif - $ xc_f03_functional_get_name + use xc_f03_lib_m, only: xc_f03_version_string #endif implicit none From e906d1556fc6efa75cf571e709d2a32bcbadee47 Mon Sep 17 00:00:00 2001 From: Daniel Mejia-Rodriguez Date: Mon, 19 Dec 2022 16:17:25 -0800 Subject: [PATCH 084/134] Adjust sigma threshold (libxc uses the square of this value) --- src/nwdft/libxc/nwchem_libxc_compute.F | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwdft/libxc/nwchem_libxc_compute.F b/src/nwdft/libxc/nwchem_libxc_compute.F index b0b7afa8d5..f188b98507 100644 --- a/src/nwdft/libxc/nwchem_libxc_compute.F +++ b/src/nwdft/libxc/nwchem_libxc_compute.F @@ -161,7 +161,7 @@ call xc_f03_func_init(xcfunc,libxc_funcs(ifunc),polarized) call xc_f03_func_set_dens_threshold(xcfunc, tol_rho) #if XC_MAJOR_VERSION > 4 - call xc_f03_func_set_sigma_threshold(xcfunc, tol_rho**2) + call xc_f03_func_set_sigma_threshold(xcfunc, tol_rho) call xc_f03_func_set_zeta_threshold(xcfunc, 1d-10) #endif select case(libxc_family(ifunc)) From ac97f8369b8a11fdb2cdbd4a423f11a638bf6791 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 18 Nov 2022 11:19:02 -0800 Subject: [PATCH 085/134] use nvidia hpc_sdk 22.11 --- travis/build_env.sh | 2 +- travis/nwchem.bashrc | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 92eae5cf14..6e398e8823 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -205,7 +205,7 @@ fi if [[ "$FC" == "nvfortran" ]]; then sudo apt-get -y install lmod g++ libtinfo5 libncursesw5 lua-posix lua-filesystem lua-lpeg lua-luaossl nv_major=22 - nv_minor=9 + nv_minor=11 nverdot="$nv_major"."$nv_minor" nverdash="$nv_major"-"$nv_minor" arch_dpkg=`dpkg --print-architecture` diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc index 0caba2edf3..abbcafb98f 100644 --- a/travis/nwchem.bashrc +++ b/travis/nwchem.bashrc @@ -41,7 +41,7 @@ fi if [[ "$FC" == "nvfortran" ]]; then nv_major=22 - nv_minor=9 + nv_minor=11 nverdot="$nv_major"."$nv_minor" export PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin:$PATH export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/lib:$LD_LIBRARY_PATH From 1a31c06d817a1ceb2d735e3f31eee64d03f45654 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 23 Nov 2022 14:57:56 -0800 Subject: [PATCH 086/134] fedora fixes [ci skip] --- travis/build_env.sh | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 6e398e8823..46362ef9f7 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -16,6 +16,9 @@ fi if test -f "/usr/lib/centos-release"; then dist="centos" fi +if [[ $(grep -c fedora /etc/os-release) > 0 ]]; then + dist="fedora" +fi echo dist is "$dist" if [ -z "$DISTR" ] ; then DISTR=$dist @@ -95,7 +98,7 @@ fi rpminst=yum fi if [[ "$HOSTNAME" != "fedoraqemuwe40672" ]]; then - sudo $rpminst udate; sudo $rpminst -y install perl perl python3-devel time patch openblas-serial64 openmpi-devel cmake gcc-gfortran unzip which make tar bzip2 openssh-clients rsync + sudo $rpminst update; sudo $rpminst -y install perl perl python3-devel time patch openblas-serial64 openmpi-devel cmake gcc-gfortran unzip which make tar bzip2 openssh-clients rsync # module load mpi if [[ "$MPI_IMPL" == "openmpi" ]]; then sudo $rpminst -y install openmpi-devel From e88a9b4a1be96905ee5e76041659ac5afad9fd0e Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 23 Nov 2022 15:18:23 -0800 Subject: [PATCH 087/134] fedora fixes [ci skip] --- travis/build_env.sh | 2 ++ 1 file changed, 2 insertions(+) diff --git a/travis/build_env.sh b/travis/build_env.sh index 46362ef9f7..1b35cf4c1c 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -102,6 +102,8 @@ fi # module load mpi if [[ "$MPI_IMPL" == "openmpi" ]]; then sudo $rpminst -y install openmpi-devel + elif [[ "$MPI_IMPL" == "mpich" ]]; then + sudo $rpminst -y install mpich mpich-devel else echo ready only for openmpi exit 1 From 4f55c95777d7de248cc679c5cac4dd636dab248a Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 23 Nov 2022 15:26:32 -0800 Subject: [PATCH 088/134] fedora fixes [ci skip] --- travis/build_env.sh | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 1b35cf4c1c..79bc9b34cb 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -98,7 +98,8 @@ fi rpminst=yum fi if [[ "$HOSTNAME" != "fedoraqemuwe40672" ]]; then - sudo $rpminst update; sudo $rpminst -y install perl perl python3-devel time patch openblas-serial64 openmpi-devel cmake gcc-gfortran unzip which make tar bzip2 openssh-clients rsync + sudo $rpminst update; sudo $rpminst -y install perl perl python3-devel time patch cmake gcc-gfortran unzip which make tar bzip2 openssh-clients rsync + sudo $rpminst -y install openblas-serial64 || true # module load mpi if [[ "$MPI_IMPL" == "openmpi" ]]; then sudo $rpminst -y install openmpi-devel From b90eba70fcfafb6bb34995df4b42f7e73bbff2da Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 7 Nov 2022 10:45:20 -0800 Subject: [PATCH 089/134] less verbose downloads --- travis/build_env.sh | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 79bc9b34cb..9037c67b36 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -50,8 +50,8 @@ echo DISTR is "$DISTR" dir_hpc="18681" base="m_BaseKit_p_2022.2.0.226" hpc="m_HPCKit_p_2022.2.0.158" - curl -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".dmg - curl -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".dmg + curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".dmg + curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".dmg echo "installing BaseKit" hdiutil attach "$base".dmg -mountpoint ~/mntdmg -nobrowse sudo ~/mntdmg/bootstrapper.app/Contents/MacOS/install.sh -c -s --action install \ @@ -129,8 +129,8 @@ fi dir_hpc="18679" base="l_BaseKit_p_2022.2.0.262" hpc="l_HPCKit_p_2022.2.0.191" - wget https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".sh \ - && wget https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".sh \ + wget -nv https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".sh \ + && wget -nv https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".sh \ && break ;\ tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done @@ -180,7 +180,7 @@ fi if [[ "USE_AOMP" == "Y" ]]; then aomp_major=15 aomp_minor=0-2 - wget https://github.com/ROCm-Developer-Tools/aomp/releases/download/rel_"$aomp_major"."$aomp_minor"/aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb + wget -nv https://github.com/ROCm-Developer-Tools/aomp/releases/download/rel_"$aomp_major"."$aomp_minor"/aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb sudo dpkg -i aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH export LD_LIBRARY_PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/lib:$LD_LIBRARY_PATH @@ -188,7 +188,7 @@ fi else aocc_version=3.2.0 aocc_dir=aocc-compiler-${aocc_version} - curl -LJO https://developer.amd.com/wordpress/media/files/${aocc_dir}.tar + curl -sS -LJO https://developer.amd.com/wordpress/media/files/${aocc_dir}.tar tar xf ${aocc_dir}.tar ./${aocc_dir}/install.sh source setenv_AOCC.sh From 460bbfa679d7cfbf2714eb966400dcf2dc660a7b Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 7 Nov 2022 11:01:50 -0800 Subject: [PATCH 090/134] modify apt install --- travis/build_env.sh | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 9037c67b36..388bc7d7ec 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -123,6 +123,7 @@ fi fi if [[ "$MPI_IMPL" == "intel" || "$FC" == "ifort" || "$FC" == "ifx" ]]; then export APT_KEY_DONT_WARN_ON_DANGEROUS_USAGE=1 + export TERM=dumb rm -f l_Base*sh l_HP*sh tries=0 ; until [ "$tries" -ge 10 ] ; do \ dir_base="18673" @@ -143,7 +144,10 @@ fi sudo apt-get -y install software-properties-common sudo add-apt-repository universe && sudo apt-get update # sudo apt-get -y install gfortran python3-dev python-dev cmake "$mpi_libdev" "$mpi_bin" "$scalapack_libdev" make perl libopenblas-dev python3 rsync - sudo apt-get -y install gfortran python3-dev make "$mpi_libdev" "$mpi_bin" make perl python3 rsync + sudo apt-get -y install gfortran python3-dev make perl python3 rsync + if [[ "$MPI_IMPL" != "intel" ]]; then + sudo apt-get -y install "$mpi_libdev" "$mpi_bin" + fi echo "mpif90 -show output is " `mpif90 -show` || true echo "which mpif90 output is " `which mpif90` || true if [[ "$FC" == "gfortran-11" ]] || [[ "$CC" == "gcc-11" ]]; then From b539a98140e67ba8ac3feb08873d461d3e4730d3 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 10 Nov 2022 10:40:44 -0800 Subject: [PATCH 091/134] switch to latest linux oneapi. ifort 2021.7.1 --- travis/build_env.sh | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 388bc7d7ec..109478897a 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -126,10 +126,10 @@ fi export TERM=dumb rm -f l_Base*sh l_HP*sh tries=0 ; until [ "$tries" -ge 10 ] ; do \ - dir_base="18673" - dir_hpc="18679" - base="l_BaseKit_p_2022.2.0.262" - hpc="l_HPCKit_p_2022.2.0.191" + dir_base="18970" + dir_hpc="18975" + base="l_BaseKit_p_2022.3.1.17310" + hpc="l_HPCKit_p_2022.3.1.16997" wget -nv https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".sh \ && wget -nv https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".sh \ && break ;\ From 7b7669aecd57701c55b8337de39f6fc3b8c86f7e Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 10 Nov 2022 11:03:44 -0800 Subject: [PATCH 092/134] macos oneapi update --- travis/build_env.sh | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 109478897a..8843ca1d8d 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -46,10 +46,10 @@ echo DISTR is "$DISTR" else mkdir -p ~/mntdmg $IONEAPI_ROOT || true cd ~/Downloads - dir_base="18675" - dir_hpc="18681" - base="m_BaseKit_p_2022.2.0.226" - hpc="m_HPCKit_p_2022.2.0.158" + dir_base="18971" + dir_hpc="18977" + base="m_BaseKit_p_2022.3.1.17244" + hpc="m_HPCKit_p_2022.3.1.15344" curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".dmg curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".dmg echo "installing BaseKit" From e395b5504bac1a1bd0f3decb970f33b734403fb6 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 19 Dec 2022 18:06:38 -0800 Subject: [PATCH 093/134] linux oneapi 2023 --- travis/build_env.sh | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 8843ca1d8d..35483560bc 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -49,6 +49,7 @@ echo DISTR is "$DISTR" dir_base="18971" dir_hpc="18977" base="m_BaseKit_p_2022.3.1.17244" +# base="m_BaseKit_p_2023.0.0.25441_offline" hpc="m_HPCKit_p_2022.3.1.15344" curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".dmg curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".dmg @@ -126,10 +127,10 @@ fi export TERM=dumb rm -f l_Base*sh l_HP*sh tries=0 ; until [ "$tries" -ge 10 ] ; do \ - dir_base="18970" - dir_hpc="18975" - base="l_BaseKit_p_2022.3.1.17310" - hpc="l_HPCKit_p_2022.3.1.16997" + dir_base="19079" + dir_hpc="19084" + base="l_BaseKit_p_2023.0.0.25537_offline.sh" + hpc="l_HPCKit_p_2023.0.0.25400_offline.sh" wget -nv https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".sh \ && wget -nv https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".sh \ && break ;\ @@ -170,6 +171,7 @@ fi sh ./"$hpc".sh -a -c -s --action install \ --components "$intel_components" \ --install-dir $IONEAPI_ROOT --eula accept + rm -f ./"$hpc".sh ./"$base".sh if [[ "$?" != 0 ]]; then echo "apt-get install failed: exit code " "${?}" exit 1 From 60b2aac892bdcb3b174a71df98ec8789772f02d5 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 19 Dec 2022 19:14:24 -0800 Subject: [PATCH 094/134] fix name --- travis/build_env.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 35483560bc..be09a281f0 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -129,8 +129,8 @@ fi tries=0 ; until [ "$tries" -ge 10 ] ; do \ dir_base="19079" dir_hpc="19084" - base="l_BaseKit_p_2023.0.0.25537_offline.sh" - hpc="l_HPCKit_p_2023.0.0.25400_offline.sh" + base="l_BaseKit_p_2023.0.0.25537_offline" + hpc="l_HPCKit_p_2023.0.0.25400_offline" wget -nv https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".sh \ && wget -nv https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".sh \ && break ;\ From 07b51a4ad6f50114b9e198760feed243c98a2eb3 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 20 Dec 2022 10:33:26 -0800 Subject: [PATCH 095/134] oneapi 2023 for macos --- travis/build_env.sh | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index be09a281f0..8aa507fa6f 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -46,11 +46,10 @@ echo DISTR is "$DISTR" else mkdir -p ~/mntdmg $IONEAPI_ROOT || true cd ~/Downloads - dir_base="18971" - dir_hpc="18977" - base="m_BaseKit_p_2022.3.1.17244" -# base="m_BaseKit_p_2023.0.0.25441_offline" - hpc="m_HPCKit_p_2022.3.1.15344" + dir_base="19080" + dir_hpc="19086" + base="m_BaseKit_p_2023.0.0.25441" + hpc="m_HPCKit_p_2023.0.0.25440" curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".dmg curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".dmg echo "installing BaseKit" From 5904c497e602c95479cc06cda2ae1aaee7c2de55 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 20 Dec 2022 15:02:12 -0800 Subject: [PATCH 096/134] amd software updates --- travis/build_env.sh | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 8aa507fa6f..6bab777971 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -183,15 +183,15 @@ fi fi if [[ "$FC" == "flang" ]]; then if [[ "USE_AOMP" == "Y" ]]; then - aomp_major=15 - aomp_minor=0-2 + aomp_major=14 + aomp_minor=0-3 wget -nv https://github.com/ROCm-Developer-Tools/aomp/releases/download/rel_"$aomp_major"."$aomp_minor"/aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb sudo dpkg -i aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH export LD_LIBRARY_PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/lib:$LD_LIBRARY_PATH ls -lrt /usr/lib | grep aomp ||true else - aocc_version=3.2.0 + aocc_version=4.0.0 aocc_dir=aocc-compiler-${aocc_version} curl -sS -LJO https://developer.amd.com/wordpress/media/files/${aocc_dir}.tar tar xf ${aocc_dir}.tar @@ -204,7 +204,7 @@ fi fi if [[ "$FC" == "amdflang" ]]; then sudo apt-get install -y wget gnupg2 coreutils dialog tzdata - rocm_version=5.2 + rocm_version=5.4.1 wget -q -O - https://repo.radeon.com/rocm/rocm.gpg.key | sudo apt-key add - echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/'$rocm_version'/ ubuntu main' | sudo tee /etc/apt/sources.list.d/rocm.list sudo apt-get update -y && sudo apt-get -y install rocm-llvm openmp-extras From 0f3380227c84c6d7207869488a80e8be6cf4880e Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 20 Dec 2022 17:32:41 -0800 Subject: [PATCH 097/134] use O1 for amdclang 15 since segvs on openblas --- src/libext/openblas/build_openblas.sh | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index c793858a80..c37bf3b168 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -144,6 +144,13 @@ else LAPACK_FPFLAGS_VAL+=" -fdefault-integer-8" fi fi +if [[ -n ${CC} ]] && [[ "${CC}" == "amdclang" ]]; then + let VERSIONEQ15=$(expr `${CC} -dM -E - < /dev/null 2> /dev/null|egrep 15|grep __clang_major__ |cut -d ' ' -f 3 ` \= 15) + if [[ ${VERSIONEQ15} == 1 ]]; then + echo "amdclang 15 buggy. reduced optimization to O1" + FORCETARGET+=' COMMON_OPT=-O1' + fi +fi if [[ -z "${FC}" ]]; then FC=gfortran fi @@ -209,7 +216,7 @@ echo if [[ ${_FC} == xlf ]]; then make FC="xlf -qextname" $FORCETARGET LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL" INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib -j4 >& openblas.log else - make FC=$FC $FORCETARGET LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL" INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib -j4 >& openblas.log + make FC=$FC $FORCETARGET LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL" INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib -j4 >& openblas.log fi if [[ "$?" != "0" ]]; then tail -500 openblas.log From ff0ca3b60ad0aee9da48e42cb3b36aa00eb0c653 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 20 Dec 2022 20:36:34 -0800 Subject: [PATCH 098/134] use intel icx --- .github/workflows/github_actions.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index d196d48a9e..a306e7f4d8 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -231,7 +231,7 @@ jobs: armci_network: MPI-TS nwchem_modules: "tinyqmpw" fc: ifort - cc: icc + cc: icx use_libxc: 1 - os: macos-11 experimental: true @@ -263,7 +263,7 @@ jobs: armci_network: MPI-TS nwchem_modules: "nwdft solvation driver" fc: ifort - cc: icc + cc: icx use_simint: 1 - os: ubuntu-20.04 experimental: true From d42a8d42d5af34afc9354efaf9bf7781cc37e086 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 20 Dec 2022 20:37:03 -0800 Subject: [PATCH 099/134] BUILD_MPICH for amdflang --- travis/nwchem.bashrc | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc index abbcafb98f..bb64008e1d 100644 --- a/travis/nwchem.bashrc +++ b/travis/nwchem.bashrc @@ -23,7 +23,7 @@ fi echo NWCHEM_TOP is $NWCHEM_TOP #TARBALL=https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-beta1/nwchem-7.0.0-release.revision-5bcf0416-src.2019-11-01.tar.bz2 export USE_MPI=y -if [[ "$FC" == "flang" ]]; then +if [[ "$FC" == "flang" ]] || [[ "$FC" == "amdflang" ]]; then if [[ "USE_AOMP" == "Y" ]]; then aomp_major=15 aomp_minor=0-2 From 3096932faaaebbe2cac58e2d8dbde0677a4e3171 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 20 Dec 2022 23:35:03 -0800 Subject: [PATCH 100/134] BUILD_MPICH for amdflang --- travis/nwchem.bashrc | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc index bb64008e1d..b7023c1198 100644 --- a/travis/nwchem.bashrc +++ b/travis/nwchem.bashrc @@ -23,7 +23,7 @@ fi echo NWCHEM_TOP is $NWCHEM_TOP #TARBALL=https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-beta1/nwchem-7.0.0-release.revision-5bcf0416-src.2019-11-01.tar.bz2 export USE_MPI=y -if [[ "$FC" == "flang" ]] || [[ "$FC" == "amdflang" ]]; then +if [[ "$FC" == "flang" ]]; then if [[ "USE_AOMP" == "Y" ]]; then aomp_major=15 aomp_minor=0-2 @@ -37,6 +37,7 @@ fi if [[ "$FC" == "amdflang" ]]; then export PATH=/opt/rocm/bin:$PATH export LD_LIBRARY_PATH=/opt/rocm-"$rocm_version"/lib:/opt/rocm/llvm/lib:$LD_LIBRARY_PATH + export BUILD_MPICH=1 fi if [[ "$FC" == "nvfortran" ]]; then From 87dbe4d16d14e6967f6257614616d7bff54d0b82 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 21 Dec 2022 10:02:34 -0800 Subject: [PATCH 101/134] I_MPI_CC --- src/libext/scalapack/build_scalapa.sh | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh index d9f17c196b..3b980da4f5 100755 --- a/src/libext/scalapack/build_scalapa.sh +++ b/src/libext/scalapack/build_scalapa.sh @@ -193,6 +193,9 @@ echo MPICH_CC is "$MPICH_CC" if [[ -z "$I_MPI_F90" ]] ; then export I_MPI_F90="$FC" fi +if [[ -z "$I_MPI_CC" ]] ; then + export I_MPI_CC="$CC" +fi echo I_MPI_F90 is "$I_MPI_F90" if [[ -z "$PE_ENV" ]] ; then #check if mpif90 and FC are consistent From d5246541f14fdc26d8e37b9f5012059f8eaa9270 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 14 Nov 2022 17:00:25 -0800 Subject: [PATCH 102/134] keep tools compilation quiet with make V=0 or V=-1 --- src/tools/GNUmakefile | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/tools/GNUmakefile b/src/tools/GNUmakefile index c32e79e500..47972c4416 100644 --- a/src/tools/GNUmakefile +++ b/src/tools/GNUmakefile @@ -676,6 +676,10 @@ ifeq ($(FC),$(findstring $(FC),scorep scorep-wrapper scorep-gfortran scorep-mpif #fix for configure or cmake MAYBE_HOST += SCOREP_WRAPPER=OFF endif +ifeq ($(V),$(findstring $(V),-1 0)) + MAYBE_HOST += -q --enable-silent-rules + MAKE= make V=0 +endif BUILDDIR = build INSTALLDIR = install CONFIGURE_PATH = ../$(GA_DIR)/configure From c2f089e638963410e041518149e326a2582db196 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sun, 4 Dec 2022 14:29:52 -0800 Subject: [PATCH 103/134] fix for V=1 --- src/tools/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/tools/GNUmakefile b/src/tools/GNUmakefile index 47972c4416..428fa187ff 100644 --- a/src/tools/GNUmakefile +++ b/src/tools/GNUmakefile @@ -676,7 +676,7 @@ ifeq ($(FC),$(findstring $(FC),scorep scorep-wrapper scorep-gfortran scorep-mpif #fix for configure or cmake MAYBE_HOST += SCOREP_WRAPPER=OFF endif -ifeq ($(V),$(findstring $(V),-1 0)) +ifneq ($(V),1) MAYBE_HOST += -q --enable-silent-rules MAKE= make V=0 endif From 5a5a9844ad9d4d8eaaa9d29e1a369cff47ac4ee9 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 15 Dec 2022 18:02:16 -0800 Subject: [PATCH 104/134] fix for shell conditional --- src/tools/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/tools/GNUmakefile b/src/tools/GNUmakefile index 428fa187ff..b26ad72465 100644 --- a/src/tools/GNUmakefile +++ b/src/tools/GNUmakefile @@ -726,7 +726,7 @@ $(BUILDDIR)/config.status: $(GA_DIR)/configure $(STAMP_FC) $(STAMP_CC) $(STAMP_D @echo '' @(test -d $(BUILDDIR)) || mkdir $(BUILDDIR); @echo ' ' - @if [[ "$V" != "1" ]]; then echo '*** autoconf output redirected to config.log ****' ; echo '*** type make V=1 to get verbose output ***'; fi + @if [ "$V" != "1" ]; then echo '*** autoconf output redirected to config.log ****' ; echo '*** type make V=1 to get verbose output ***'; fi @echo ' ' @(cd $(BUILDDIR) && echo $(CONFIGURE_PATH) $(CONFIGURE_ARGS) && $(CONFIGURE_PATH) $(CONFIGURE_ARGS)) || exit 1 $(GA_DIR)/Makefile.in: From fd74cdaa930e51830da83b3808fa28bf152e645f Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 4 Nov 2022 14:04:47 -0700 Subject: [PATCH 105/134] used ga 582 from https://github.com/GlobalArrays --- src/tools/get-tools-github | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/tools/get-tools-github b/src/tools/get-tools-github index 41e82d5f9b..008a2182f0 100755 --- a/src/tools/get-tools-github +++ b/src/tools/get-tools-github @@ -93,8 +93,8 @@ then if [ ! -f ga-"$GA_RELEASE_NO".tar.gz ]; then if test "x$TAR_URL" = x then -# TAR_URL=https://github.com/GlobalArrays/ga/releases/download/v"$GA_RELEASE_NO"/ga-"$GA_RELEASE_NO".tar.gz - TAR_URL=https://github.com/edoapra/ga/releases/download/v"$GA_RELEASE_NO"/ga-"$GA_RELEASE_NO".tar.gz + TAR_URL=https://github.com/GlobalArrays/ga/releases/download/v"$GA_RELEASE_NO"/ga-"$GA_RELEASE_NO".tar.gz +# TAR_URL=https://github.com/edoapra/ga/releases/download/v"$GA_RELEASE_NO"/ga-"$GA_RELEASE_NO".tar.gz # TAR_URL=https://github.com/edoapra/ga/releases/download/v"$GA_RELEASE_NO"/ga-5.8.2.v3.tar.gz # TAR_URL=https://github.com/GlobalArrays/ga/archive/refs/tags/v"$GA_RELEASE_NO".tar.gz # https://github.com/edoapra/ga/releases/download/v5.7.2/ga-5.7.2.tar.gz From 3969c5c9c519f5acfc5f03304fc415cffd08dab3 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sun, 6 Nov 2022 22:26:33 -0800 Subject: [PATCH 106/134] size_t for LLP64 pointers --- src/tools/gamalloc_patch.sh | 31 +++++++++++++++++++++++++++++++ src/tools/get-tools-github | 7 +++++++ 2 files changed, 38 insertions(+) create mode 100755 src/tools/gamalloc_patch.sh diff --git a/src/tools/gamalloc_patch.sh b/src/tools/gamalloc_patch.sh new file mode 100755 index 0000000000..e013a44ace --- /dev/null +++ b/src/tools/gamalloc_patch.sh @@ -0,0 +1,31 @@ +#!/usr/bin/env bash +rm -f gamalloc.patch +cat > gamlloc.patch < /dev/null |grep MINGW64|cut -c21 ` +if [[ -d "ga-5.8.2" ]]; then + if [[ ! -f "ga-5.8.2/patched581" ]]; then + ./gamalloc_patch.sh $GA_DIR + echo patched + touch ga-5.8.2/patched581 + fi +fi #if [ ! -z "$GOTMINGW64" ] #then #echo "CC" $CC From 249971f999867643c43708dc6abe45d49e64f93a Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 21 Dec 2022 10:03:12 -0800 Subject: [PATCH 107/134] fix for recent clang --- src/tools/get-tools-github | 14 +------------- src/tools/peigstubs_patch.sh | 22 ++++++++++++++++++++++ 2 files changed, 23 insertions(+), 13 deletions(-) create mode 100755 src/tools/peigstubs_patch.sh diff --git a/src/tools/get-tools-github b/src/tools/get-tools-github index 2c2c3b2f8d..74673731d8 100755 --- a/src/tools/get-tools-github +++ b/src/tools/get-tools-github @@ -203,6 +203,7 @@ GOTMINGW64=` $CC -dM -E - /dev/null |grep MINGW64|cut -c21 ` if [[ -d "ga-5.8.2" ]]; then if [[ ! -f "ga-5.8.2/patched581" ]]; then ./gamalloc_patch.sh $GA_DIR + ./peigstubs_patch.sh $GA_DIR echo patched touch ga-5.8.2/patched581 fi @@ -215,19 +216,6 @@ fi #./msmpi_patch.sh $GA_DIR #./mingw64_patch.sh $GA_DIR #fi -#if [[ -d "ga-5.8.2" ]]; then -# if [[ ! -f "ga-5.8.2/patched581" ]]; then -# ./strdup_patch.sh $GA_DIR -# ./nodelist_patch.sh $GA_DIR -# ./nompif_patch.sh $GA_DIR -# ./ptstride_patch.sh $GA_DIR -# ./pt.sh $GA_DIR -# patch -p0 -s -N < ./fujitsu.patch -# patch -p0 -s -N < ./dra_f2c.patch -# echo patched -# touch ga-5.8.2/patched581 -# fi -#fi #patch -p0 -s -N < ./scala1.patch if test -e $GA_DIR/configure diff --git a/src/tools/peigstubs_patch.sh b/src/tools/peigstubs_patch.sh new file mode 100755 index 0000000000..13251e50bd --- /dev/null +++ b/src/tools/peigstubs_patch.sh @@ -0,0 +1,22 @@ +#!/usr/bin/env bash +rm -f peigstubs.patch +cat > peigstubs.patch < Date: Mon, 21 Nov 2022 17:19:43 -0800 Subject: [PATCH 108/134] trying to improve parallelization --- src/ddscf/int_dip_ga.F | 16 +++++++++------- src/mp2_grad/mp2_make_dip_mom.F | 20 +++++++------------- 2 files changed, 16 insertions(+), 20 deletions(-) diff --git a/src/ddscf/int_dip_ga.F b/src/ddscf/int_dip_ga.F index 45caf24d59..e945ba8b87 100644 --- a/src/ddscf/int_dip_ga.F +++ b/src/ddscf/int_dip_ga.F @@ -65,7 +65,8 @@ ! ! get the integrals we want ! - call int_mpole(ibas, ishell, jbas, jshell, +! call int_mpole(ibas, ishell, jbas, jshell, + call int_mpole(jbas, jshell, ibas, ishell, $ 1, $ center, $ mscratch, dbl_mb(k_scr), max1e, dbl_mb(k_buf)) @@ -101,15 +102,16 @@ implicit none #include "global.fh" integer g_x, g_y, g_z, ilo, ihi, jlo, jhi - double precision buf(jlo:jhi,3,ilo:ihi) +! double precision buf(jlo:jhi,3,ilo:ihi) + double precision buf(ilo:ihi,3,jlo:jhi) integer i, j - do i = ilo,ihi +c do i = ilo,ihi do j = jlo, jhi - call ga_put(g_x,i,i,j,j,buf(j,1,i),1) - call ga_put(g_y,i,i,j,j,buf(j,2,i),1) - call ga_put(g_z,i,i,j,j,buf(j,3,i),1) + call ga_put(g_x,ilo,ihi,j,j,buf(ilo,1,j),1) + call ga_put(g_y,ilo,ihi,j,j,buf(ilo,2,j),1) + call ga_put(g_z,ilo,ihi,j,j,buf(ilo,3,j),1) end do - end do +c end do end subroutine int_qdr_ga(ibas, jbas, g_xx, g_xy, g_xz, diff --git a/src/mp2_grad/mp2_make_dip_mom.F b/src/mp2_grad/mp2_make_dip_mom.F index 8d14745cf0..687553b3f0 100644 --- a/src/mp2_grad/mp2_make_dip_mom.F +++ b/src/mp2_grad/mp2_make_dip_mom.F @@ -22,6 +22,8 @@ c double precision mp2y, scfy double precision mp2z, scfz double precision ndip(3) + logical ga_create_atom_blocked + external ga_create_atom_blocked integer geom c if (.not. bas_cando_mpoles(basis)) return @@ -31,15 +33,9 @@ c c c Generate dipole integrals c -*ga:1:0 - if(.not.ga_create(mt_dbl,nbf,nbf,' ao integs x ', - $ 0,0,g_x)) call errquit('mp2_dipole: ga',0, GA_ERR) -*ga:1:0 - if(.not.ga_create(mt_dbl,nbf,nbf,' ao integs y ', - $ 0,0,g_y)) call errquit('mp2_dipole: ga',0, GA_ERR) -*ga:1:0 - if(.not.ga_create(mt_dbl,nbf,nbf,' ao integs z', - $ 0,0,g_z)) call errquit('mp2_dipole: ga',0, GA_ERR) + g_x = ga_create_atom_blocked(geom, basis,'ao integs x') + g_y = ga_create_atom_blocked(geom, basis,'ao integs y') + g_z = ga_create_atom_blocked(geom, basis,'ao integs z') c call int_init(rtdb,1,basis) call int_dip_ga(basis, basis, g_x, g_y, g_z) @@ -48,8 +44,7 @@ c c Generate SCF AO density c *ga:1:0 - if(.not.ga_create(mt_dbl, nbf, nbf,' AO density ', - $ 0,0,g_dens)) call errquit('mp2_dipole: ga',0, GA_ERR) + g_dens = ga_create_atom_blocked(geom, basis,'ao density') call ga_dgemm('n', 't', nbf, nbf, noa, 1.0d0, g_vecs_a, $ g_vecs_a, 0.0d0, g_dens) call ga_dgemm('n', 't', nbf, nbf, nob, 1.0d0, g_vecs_b, @@ -62,8 +57,7 @@ c c Form the MP2 AO density c *ga:1:0 - if(.not.ga_create(mt_dbl,nmo,nbf,'scratch',0,0,g_scratch)) - $ call errquit('mp2_grad: scratch',1, GA_ERR) + g_scratch = ga_create_atom_blocked(geom, basis,'scratch') call ga_dgemm('n','t',nmo,nbf,nmo,1.0d0,g_p_tot_a,g_vecs_a, $ 0.0d0,g_scratch) call ga_dgemm('n','n',nbf,nbf,nmo,1.0d0,g_vecs_a,g_scratch, From 86f305f5aa48a9b5684e73b6cae32315824d4e93 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 5 Dec 2022 22:47:32 -0800 Subject: [PATCH 109/134] default mp2:copyback back to .false. --- src/mp2_grad/mp2_back_transform.F | 7 +------ 1 file changed, 1 insertion(+), 6 deletions(-) diff --git a/src/mp2_grad/mp2_back_transform.F b/src/mp2_grad/mp2_back_transform.F index 1d69db43a5..89d316b830 100644 --- a/src/mp2_grad/mp2_back_transform.F +++ b/src/mp2_grad/mp2_back_transform.F @@ -476,17 +476,13 @@ c end do ! End of a call ga_sync() if (.not. rtdb_get(rtdb, 'mp2:copyback', mt_log, 1, mp2cpybck)) - $ mp2cpybck=.true. + $ mp2cpybck=.false. if(mp2cpybck) then call mp2_copyback(g_buf,g_buf_trans) else call ga_copy(g_buf_trans,g_buf) endif -cc call ga_print(g_buf_trans) -cc call ga_print(g_buf) -c call ga_sync() -c call ga_mask_sync(.true.,.false.) call ga_sync() c c Now have locally (a,1:nbfpairlocal). Loop thru local shell pairs @@ -525,7 +521,6 @@ c ptr = ptr + count*(oseg_hi-oseg_lo+1) end do c -cedo call ga_mask_sync(.true.,.false.) call ga_sync c end do ! End of i From 069870b42fed85ee80c0514e3613cbf6ac1ea980 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sun, 6 Nov 2022 23:12:05 -0800 Subject: [PATCH 110/134] typo --- src/tools/gamalloc_patch.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/tools/gamalloc_patch.sh b/src/tools/gamalloc_patch.sh index e013a44ace..f21d4d5357 100755 --- a/src/tools/gamalloc_patch.sh +++ b/src/tools/gamalloc_patch.sh @@ -1,6 +1,6 @@ #!/usr/bin/env bash rm -f gamalloc.patch -cat > gamlloc.patch < gamalloc.patch < Date: Sun, 6 Nov 2022 23:42:39 -0800 Subject: [PATCH 111/134] more long to size_t --- src/tools/gamalloc_patch.sh | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/src/tools/gamalloc_patch.sh b/src/tools/gamalloc_patch.sh index f21d4d5357..51125dac6b 100755 --- a/src/tools/gamalloc_patch.sh +++ b/src/tools/gamalloc_patch.sh @@ -3,6 +3,15 @@ rm -f gamalloc.patch cat > gamalloc.patch < gamalloc.patch < Date: Mon, 21 Nov 2022 18:12:42 -0800 Subject: [PATCH 112/134] mirroring to improve parallelization --- src/ddscf/int_dip_ga.F | 50 ++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 50 insertions(+) diff --git a/src/ddscf/int_dip_ga.F b/src/ddscf/int_dip_ga.F index e945ba8b87..919e11087a 100644 --- a/src/ddscf/int_dip_ga.F +++ b/src/ddscf/int_dip_ga.F @@ -18,6 +18,11 @@ integer ijshell, ilo, ihi, jlo, jhi integer l_buf, l_scr integer k_buf, k_scr + logical do_mirr + logical util_mirrmat + external util_mirrmat + integer g_x_mirr,g_y_mirr,g_z_mirr + integer g_x_org,g_y_org,g_z_org ! double precision center(3) ! @@ -27,6 +32,34 @@ call ga_zero(g_x) call ga_zero(g_y) call ga_zero(g_z) + g_x_mirr=0 + g_y_mirr=0 + g_z_mirr=0 + do_mirr=util_mirrmat(1,g_x,g_x_mirr, + D .false., .true.) + do_mirr=do_mirr.and.util_mirrmat(1,g_y,g_y_mirr, + D .false., .true.) + do_mirr=do_mirr.and.util_mirrmat(1,g_z,g_z_mirr, + D .false., .true.) + if(do_mirr) then + g_x_org=g_x + g_x=g_x_mirr + g_y_org=g_y + g_y=g_y_mirr + g_z_org=g_z + g_z=g_z_mirr + + else + if(g_x_mirr.ne.0) then + if(.not.ga_destroy(g_x_mirr))call errquit( + $ 'could not destroy mirrx handle',1, GA_ERR) + endif + if(g_y_mirr.ne.0) then + if(.not.ga_destroy(g_y_mirr))call errquit( + $ 'could not destroy mirry handle',1, GA_ERR) + endif + endif + if(oscfps) call pstat_on(ps_int_dip) ! ! grab basis set info type stuff @@ -85,6 +118,23 @@ if(.not.MA_pop_stack(l_buf)) $ call errquit('int_dip_ga:pop failed',0, MA_ERR) ! + if (do_mirr) then + call ga_mask_sync(.true.,.false.) + call ga_merge_mirrored(g_x_mirr) + call ga_mask_sync(.true.,.false.) + call ga_merge_mirrored(g_y_mirr) + call ga_mask_sync(.true.,.false.) + call ga_merge_mirrored(g_z_mirr) + if(.not.ga_destroy(g_x_mirr))call errquit( + $ 'could not destroy g_x_mirr handle',1, GA_ERR) + g_x=g_x_org + if(.not.ga_destroy(g_y_mirr))call errquit( + $ 'could not destroy g_y_mirr handle',1, GA_ERR) + g_y=g_y_org + if(.not.ga_destroy(g_z_mirr))call errquit( + $ 'could not destroy g_x_mirr handle',1, GA_ERR) + g_z=g_z_org + endif call ga_sync() ! if (util_print('multipole', print_debug)) then From 359e43479e5d5ae76908f90bf994f96ef1b0a0a2 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 22 Nov 2022 13:04:06 -0800 Subject: [PATCH 113/134] fix merge operations --- src/ddscf/int_dip_ga.F | 15 ++++++--------- 1 file changed, 6 insertions(+), 9 deletions(-) diff --git a/src/ddscf/int_dip_ga.F b/src/ddscf/int_dip_ga.F index 919e11087a..6cac104e9a 100644 --- a/src/ddscf/int_dip_ga.F +++ b/src/ddscf/int_dip_ga.F @@ -119,21 +119,18 @@ $ call errquit('int_dip_ga:pop failed',0, MA_ERR) ! if (do_mirr) then - call ga_mask_sync(.true.,.false.) - call ga_merge_mirrored(g_x_mirr) - call ga_mask_sync(.true.,.false.) - call ga_merge_mirrored(g_y_mirr) - call ga_mask_sync(.true.,.false.) - call ga_merge_mirrored(g_z_mirr) + g_x=g_x_org + call util_mirrmerge(g_x_mirr,g_x) if(.not.ga_destroy(g_x_mirr))call errquit( $ 'could not destroy g_x_mirr handle',1, GA_ERR) - g_x=g_x_org + g_y=g_y_org + call util_mirrmerge(g_y_mirr,g_y) if(.not.ga_destroy(g_y_mirr))call errquit( $ 'could not destroy g_y_mirr handle',1, GA_ERR) - g_y=g_y_org + g_z=g_z_org + call util_mirrmerge(g_z_mirr,g_z) if(.not.ga_destroy(g_z_mirr))call errquit( $ 'could not destroy g_x_mirr handle',1, GA_ERR) - g_z=g_z_org endif call ga_sync() ! From 2d6a88d37cdbc955a4ad4a054f51616238b72814 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 10 Nov 2022 13:54:47 -0800 Subject: [PATCH 114/134] force user to set BLAS_SIZE & SCALAPACK_SIZE --- src/config/makefile.h | 35 ++++++++++++++++++++++++----------- 1 file changed, 24 insertions(+), 11 deletions(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index 9de2d51090..ebaf6ff672 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -292,9 +292,6 @@ ifdef BUILD_SCALAPACK $(error ) endif - ifndef SCALAPACK_SIZE - SCALAPACK_SIZE=8 - endif SCALAPACK=-L$(NWCHEM_TOP)/src/libext/lib -lnwc_scalapack endif @@ -2447,12 +2444,12 @@ ifneq ($(TARGET),LINUX) # ifeq ($(_IFCV15ORNEWER), Y) IFORTVER=$(shell ifort -v 2>&1|cut -d " " -f 3) - ifeq ($(IFORTVER),2021.7.0) - $(info ) - $(info ifort 2021.7.0 not validated) - $(info ) - $(error ) - endif +# ifeq ($(IFORTVER),2021.7.0) +# $(info ) +# $(info ifort 2021.7.0 not validated) +# $(info ) +# $(error ) +# endif # fpp seems to get lost with ifort 15 in the offload bit # only use EXPLICITF for offload because otherwise we want debugging to be easy # FOPTIONS += -Qoption,fpp,-P -Qoption,fpp,-c_com=no -allow nofpp_comments @@ -3919,8 +3916,24 @@ ifeq ($(shell echo $(BLASOPT) |awk '/lblas/ {print "Y"; exit}'),Y) DEFINES += -DBLAS_NOTHREADS endif -ifndef BLAS_SIZE - LIB_DEFINES += -DUSE_INTEGER8 +ifneq ($(or $(SCALAPACK),$(SCALAPACK_LIB)),) + ifndef SCALAPACK_SIZE + $(info ) + $(info You must set) + $(info SCALAPACK_SIZE) + $(info ) + $(error ) + endif +endif +ifneq ($(or $(BLASOPT),$(BLAS_LIB)),) + ifndef BLAS_SIZE + $(info ) + $(info You must set) + $(info BLAS_SIZE) + $(info see https://nwchemgit.github.io/Compiling-NWChem.html#how-to-deal-with-integer-size-of-linear-algebra-libraries) + $(info ) + $(error ) + endif endif ifeq ($(BLAS_SIZE),8) LIB_DEFINES += -DUSE_INTEGER8 From 5d279ad92b2aa62c61d4397e7add07e415c3e491 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 14 Dec 2022 18:06:11 -0800 Subject: [PATCH 115/134] backing off commit 58800d4f3b6f151afa92e0068a491f8b9d75f74d --- src/basis/bas_input.F | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/basis/bas_input.F b/src/basis/bas_input.F index 9517e2b5f9..2a3e6cd9bf 100644 --- a/src/basis/bas_input.F +++ b/src/basis/bas_input.F @@ -1135,11 +1135,13 @@ c Now read the basis for this magical atom type in using c the given tag c 10 if (.not. inp_a(field)) field=' ' +#ifdef IGNORE_HEH c c ignore spherical vs cartesian from bse for He/H c since they do assign spherical when the other elements are cartesian c if (.not.inp_compare(.false., 'h', string(1:1))) then +#endif if(read_sphere) then if (inp_compare(.false., 'spherical', field)) then if (.not. bas_set_spherical(basis, .true.)) @@ -1147,7 +1149,9 @@ c & (' bas_set_spherical failed ',911, BASIS_ERR) endif endif +#ifdef IGNORE_HEH endif +#endif if (.not. inp_read()) call errquit $ ('bas_tag_lib: premature EOF', 0, INPUT_ERR) c From a201188046132fcb7e55a4d7de451050a6b17ed9 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 14 Dec 2022 18:07:03 -0800 Subject: [PATCH 116/134] test for basis details keyword --- QA/tests/bas_details/bas_details.nw | 64 ++ QA/tests/bas_details/bas_details.out | 836 +++++++++++++++++++++++++++ 2 files changed, 900 insertions(+) create mode 100644 QA/tests/bas_details/bas_details.nw create mode 100644 QA/tests/bas_details/bas_details.out diff --git a/QA/tests/bas_details/bas_details.nw b/QA/tests/bas_details/bas_details.nw new file mode 100644 index 0000000000..0f7c782542 --- /dev/null +++ b/QA/tests/bas_details/bas_details.nw @@ -0,0 +1,64 @@ +start + +title "test basis details keyword" + +echo + +geometry +C 0.000000 0.000000 0.000000 +H 0.000000 0.000000 1.089000 +H 1.026719 0.000000 -0.363000 +H -0.513360 -0.889165 -0.363000 +H -0.513360 0.889165 -0.363000 +end + +basis b1 +* details library aug-cc-pvdz +end + +basis b2 bse +* library aug-cc-pvdz +end + +basis b3 spherical +* library aug-cc-pvdz +end + +basis b4 +* library aug-cc-pvdz +end + +set "ao basis" b1 + +dft +vectors output b1.mos +print low +end + +task dft + +set "ao basis" b2 + +dft +vectors input project b1 b1.mos output b2.mos +end + +task dft + +set "ao basis" b3 + +dft +vectors input project b2 b2.mos output b3.mos +end + +task dft + + +set "ao basis" b4 + +dft +vectors input project b3 b3.mos output b4.mos +end + +task dft + diff --git a/QA/tests/bas_details/bas_details.out b/QA/tests/bas_details/bas_details.out new file mode 100644 index 0000000000..b387bded13 --- /dev/null +++ b/QA/tests/bas_details/bas_details.out @@ -0,0 +1,836 @@ + argument 1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/bas_details/bas_details.nw + NWChem w/ OpenMP: maximum threads = 1 + + + +============================== echo of input deck ============================== +start + +title "test basis details keyword" + +echo + +geometry +C 0.000000 0.000000 0.000000 +H 0.000000 0.000000 1.089000 +H 1.026719 0.000000 -0.363000 +H -0.513360 -0.889165 -0.363000 +H -0.513360 0.889165 -0.363000 +end + +basis b1 +* details library aug-cc-pvdz +end + +basis b2 bse +* library aug-cc-pvdz +end + +basis b3 spherical +* library aug-cc-pvdz +end + +basis b4 +* library aug-cc-pvdz +end + +set "ao basis" b1 + +dft +vectors output b1.mos +print low +end + +task dft + +set "ao basis" b2 + +dft +vectors input project b1 b1.mos output b2.mos +end + +task dft + +set "ao basis" b3 + +dft +vectors input project b2 b2.mos output b3.mos +end + +task dft + + +set "ao basis" b4 + +dft +vectors input project b3 b3.mos output b4.mos +end + +task dft + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = WE40672 + program = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem + date = Wed Dec 14 18:04:30 2022 + + compiled = Wed_Dec_14_18:03:49_2022 + source = /Users/edo/nwchem/nwchem-edoapra-master + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-4232-g9621f8a386 + ga revision = 5.8.1 + use scalapack = T + input = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/bas_details/bas_details.nw + prefix = bas_details. + data base = ./bas_details.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + test basis details keyword + -------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + TD symmetry detected + + ------ + auto-z + ------ + Looking for out-of-plane bends + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 -0.62873455 0.62873455 0.62873455 + 3 H 1.0000 0.62873455 -0.62873455 0.62873455 + 4 H 1.0000 -0.62873455 -0.62873455 -0.62873455 + 5 H 1.0000 0.62873455 0.62873455 -0.62873455 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4477252140 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Td + Group number 42 + Group order 24 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.08900 + 2 Stretch 1 3 1.08900 + 3 Stretch 1 4 1.08900 + 4 Stretch 1 5 1.08900 + 5 Bend 2 1 3 109.47122 + 6 Bend 2 1 4 109.47122 + 7 Bend 2 1 5 109.47122 + 8 Bend 3 1 4 109.47122 + 9 Bend 3 1 5 109.47122 + 10 Bend 4 1 5 109.47122 + + + XYZ format geometry + ------------------- + 5 + geometry + C 0.00000000 0.00000000 0.00000000 + H -0.62873455 0.62873455 0.62873455 + H 0.62873455 -0.62873455 0.62873455 + H -0.62873455 -0.62873455 -0.62873455 + H 0.62873455 0.62873455 -0.62873455 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.05791 | 1.08900 + 3 H | 1 C | 2.05791 | 1.08900 + 4 H | 1 C | 2.05791 | 1.08900 + 5 H | 1 C | 2.05791 | 1.08900 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 109.47 + 2 H | 1 C | 4 H | 109.47 + 2 H | 1 C | 5 H | 109.47 + 3 H | 1 C | 4 H | 109.47 + 3 H | 1 C | 5 H | 109.47 + 4 H | 1 C | 5 H | 109.47 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + + Summary of "b1" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * aug-cc-pvdz on all atoms + + + + + Summary of "b2" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * aug-cc-pvdz on all atoms + + + + + Summary of "b3" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * aug-cc-pvdz on all atoms + + + + + Summary of "b4" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * aug-cc-pvdz on all atoms + + + + NWChem DFT Module + ----------------- + + + test basis details keyword + + + Basis "ao basis" -> "b1" (spherical) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 6.66500000E+03 0.000692 + 1 S 1.00000000E+03 0.005329 + 1 S 2.28000000E+02 0.027077 + 1 S 6.47100000E+01 0.101718 + 1 S 2.10600000E+01 0.274740 + 1 S 7.49500000E+00 0.448564 + 1 S 2.79700000E+00 0.285074 + 1 S 5.21500000E-01 0.015204 + + 2 S 6.66500000E+03 -0.000146 + 2 S 1.00000000E+03 -0.001154 + 2 S 2.28000000E+02 -0.005725 + 2 S 6.47100000E+01 -0.023312 + 2 S 2.10600000E+01 -0.063955 + 2 S 7.49500000E+00 -0.149981 + 2 S 2.79700000E+00 -0.127262 + 2 S 5.21500000E-01 0.544529 + + 3 S 1.59600000E-01 1.000000 + + 4 S 4.69000000E-02 1.000000 + + 5 P 9.43900000E+00 0.038109 + 5 P 2.00200000E+00 0.209480 + 5 P 5.45600000E-01 0.508557 + + 6 P 1.51700000E-01 1.000000 + + 7 P 4.04100000E-02 1.000000 + + 8 D 5.50000000E-01 1.000000 + + 9 D 1.51000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30100000E+01 0.019685 + 1 S 1.96200000E+00 0.137977 + 1 S 4.44600000E-01 0.478148 + + 2 S 1.22000000E-01 1.000000 + + 3 S 2.97400000E-02 1.000000 + + 4 P 7.27000000E-01 1.000000 + + 5 P 1.41000000E-01 1.000000 + + + + Summary of "ao basis" -> "b1" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pvdz 9 23 4s3p2d + H aug-cc-pvdz 5 9 3s2p + + + + Caching 1-el integrals + WARNING: movecs_in_org=atomic not equal to movecs_in=./b1.mos + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 + + + Total DFT energy = -40.098721470454 + One electron energy = -79.817762448480 + Coulomb energy = 32.731732491192 + Exchange-Corr. energy = -6.460416727190 + Nuclear repulsion energy = 13.447725214025 + + Numeric. integr. density = 10.000005610713 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 2.0 2.0 + a2 0.0 0.0 + e 0.0 0.0 + t1 0.0 0.0 + t2 3.0 3.0 + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + test basis details keyword + + + Basis "ao basis" -> "b2" (spherical) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 6.66500000E+03 0.000692 + 1 S 1.00000000E+03 0.005329 + 1 S 2.28000000E+02 0.027077 + 1 S 6.47100000E+01 0.101718 + 1 S 2.10600000E+01 0.274740 + 1 S 7.49500000E+00 0.448564 + 1 S 2.79700000E+00 0.285074 + 1 S 5.21500000E-01 0.015204 + + 2 S 6.66500000E+03 -0.000146 + 2 S 1.00000000E+03 -0.001154 + 2 S 2.28000000E+02 -0.005725 + 2 S 6.47100000E+01 -0.023312 + 2 S 2.10600000E+01 -0.063955 + 2 S 7.49500000E+00 -0.149981 + 2 S 2.79700000E+00 -0.127262 + 2 S 5.21500000E-01 0.544529 + + 3 S 1.59600000E-01 1.000000 + + 4 S 4.69000000E-02 1.000000 + + 5 P 9.43900000E+00 0.038109 + 5 P 2.00200000E+00 0.209480 + 5 P 5.45600000E-01 0.508557 + + 6 P 1.51700000E-01 1.000000 + + 7 P 4.04100000E-02 1.000000 + + 8 D 5.50000000E-01 1.000000 + + 9 D 1.51000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30100000E+01 0.019685 + 1 S 1.96200000E+00 0.137977 + 1 S 4.44600000E-01 0.478148 + + 2 S 1.22000000E-01 1.000000 + + 3 S 2.97400000E-02 1.000000 + + 4 P 7.27000000E-01 1.000000 + + 5 P 1.41000000E-01 1.000000 + + + + Summary of "ao basis" -> "b2" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pvdz 9 23 4s3p2d + H aug-cc-pvdz 5 9 3s2p + + + + Caching 1-el integrals + WARNING: movecs_in_org=project not equal to movecs_in=./b2.mos + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 + + + Total DFT energy = -40.098721474766 + One electron energy = -79.817417679667 + Coulomb energy = 32.731340846306 + Exchange-Corr. energy = -6.460369855430 + Nuclear repulsion energy = 13.447725214025 + + Numeric. integr. density = 10.000005610781 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 2.0 2.0 + a2 0.0 0.0 + e 0.0 0.0 + t1 0.0 0.0 + t2 3.0 3.0 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + test basis details keyword + + + Basis "ao basis" -> "b3" (spherical) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 6.66500000E+03 0.000692 + 1 S 1.00000000E+03 0.005329 + 1 S 2.28000000E+02 0.027077 + 1 S 6.47100000E+01 0.101718 + 1 S 2.10600000E+01 0.274740 + 1 S 7.49500000E+00 0.448564 + 1 S 2.79700000E+00 0.285074 + 1 S 5.21500000E-01 0.015204 + + 2 S 6.66500000E+03 -0.000146 + 2 S 1.00000000E+03 -0.001154 + 2 S 2.28000000E+02 -0.005725 + 2 S 6.47100000E+01 -0.023312 + 2 S 2.10600000E+01 -0.063955 + 2 S 7.49500000E+00 -0.149981 + 2 S 2.79700000E+00 -0.127262 + 2 S 5.21500000E-01 0.544529 + + 3 S 1.59600000E-01 1.000000 + + 4 S 4.69000000E-02 1.000000 + + 5 P 9.43900000E+00 0.038109 + 5 P 2.00200000E+00 0.209480 + 5 P 5.45600000E-01 0.508557 + + 6 P 1.51700000E-01 1.000000 + + 7 P 4.04100000E-02 1.000000 + + 8 D 5.50000000E-01 1.000000 + + 9 D 1.51000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30100000E+01 0.019685 + 1 S 1.96200000E+00 0.137977 + 1 S 4.44600000E-01 0.478148 + + 2 S 1.22000000E-01 1.000000 + + 3 S 2.97400000E-02 1.000000 + + 4 P 7.27000000E-01 1.000000 + + 5 P 1.41000000E-01 1.000000 + + + + Summary of "ao basis" -> "b3" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pvdz 9 23 4s3p2d + H aug-cc-pvdz 5 9 3s2p + + + + Caching 1-el integrals + WARNING: movecs_in_org=project not equal to movecs_in=./b3.mos + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 + + + Total DFT energy = -40.098721474784 + One electron energy = -79.817393093582 + Coulomb energy = 32.731313156390 + Exchange-Corr. energy = -6.460366751616 + Nuclear repulsion energy = 13.447725214025 + + Numeric. integr. density = 10.000005610778 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 2.0 2.0 + a2 0.0 0.0 + e 0.0 0.0 + t1 0.0 0.0 + t2 3.0 3.0 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + test basis details keyword + + + Basis "ao basis" -> "b4" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 6.66500000E+03 0.000692 + 1 S 1.00000000E+03 0.005329 + 1 S 2.28000000E+02 0.027077 + 1 S 6.47100000E+01 0.101718 + 1 S 2.10600000E+01 0.274740 + 1 S 7.49500000E+00 0.448564 + 1 S 2.79700000E+00 0.285074 + 1 S 5.21500000E-01 0.015204 + + 2 S 6.66500000E+03 -0.000146 + 2 S 1.00000000E+03 -0.001154 + 2 S 2.28000000E+02 -0.005725 + 2 S 6.47100000E+01 -0.023312 + 2 S 2.10600000E+01 -0.063955 + 2 S 7.49500000E+00 -0.149981 + 2 S 2.79700000E+00 -0.127262 + 2 S 5.21500000E-01 0.544529 + + 3 S 1.59600000E-01 1.000000 + + 4 S 4.69000000E-02 1.000000 + + 5 P 9.43900000E+00 0.038109 + 5 P 2.00200000E+00 0.209480 + 5 P 5.45600000E-01 0.508557 + + 6 P 1.51700000E-01 1.000000 + + 7 P 4.04100000E-02 1.000000 + + 8 D 5.50000000E-01 1.000000 + + 9 D 1.51000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30100000E+01 0.019685 + 1 S 1.96200000E+00 0.137977 + 1 S 4.44600000E-01 0.478148 + + 2 S 1.22000000E-01 1.000000 + + 3 S 2.97400000E-02 1.000000 + + 4 P 7.27000000E-01 1.000000 + + 5 P 1.41000000E-01 1.000000 + + + + Summary of "ao basis" -> "b4" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pvdz 9 25 4s3p2d + H aug-cc-pvdz 5 9 3s2p + + + + Caching 1-el integrals + WARNING: movecs_in_org=project not equal to movecs_in=./b4.mos + Time after variat. SCF: 1.3 + Time prior to 1st pass: 1.3 + + + Total DFT energy = -40.100836427564 + One electron energy = -79.804187567806 + Coulomb energy = 32.702475992294 + Exchange-Corr. energy = -6.446850066076 + Nuclear repulsion energy = 13.447725214025 + + Numeric. integr. density = 10.000005618093 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 2.0 2.0 + a2 0.0 0.0 + e 0.0 0.0 + t1 0.0 0.0 + t2 3.0 3.0 + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +heap block 'gridpts', handle 74, address 0x7fedf6985698: + type of elements: double precision + number of elements: 33554432 + address of client space: 0x7fedf6985700 + index for client space: 17581915250195 + total number of bytes: 268435568 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 1 0 + maximum number of blocks 25 55 + current total bytes 268435568 0 + maximum total bytes 273176464 22512552 + maximum total K-bytes 273177 22513 + maximum total M-bytes 274 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 1.6s wall: 1.6s From 88ddd4a5ae0ea78481410abc2b3e30e59389b8dd Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 15 Dec 2022 11:17:47 -0800 Subject: [PATCH 117/134] update after commit bbd835402d40fed7040b220d607e8d6ea23906b9 --- QA/tests/adft_he2+/adft_he2+.out | 3593 ++++++++++++++++-------------- 1 file changed, 1948 insertions(+), 1645 deletions(-) diff --git a/QA/tests/adft_he2+/adft_he2+.out b/QA/tests/adft_he2+/adft_he2+.out index 37382dd907..bb62dd7eb1 100644 --- a/QA/tests/adft_he2+/adft_he2+.out +++ b/QA/tests/adft_he2+/adft_he2+.out @@ -1,5 +1,6 @@ - argument 1 = /data/edo/nwchem/nwchem-adft-pull3/QA/tests/adft_he2+/adft_he2+.nw - + argument 1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/adft_he2+/adft_he2+.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -95,26 +96,26 @@ task dft gradient - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2020 + + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -130,21 +131,21 @@ task dft gradient Job information --------------- - hostname = durian - program = /data/edo/nwchem/nwchem-adft-pull3/bin/LINUX64/nwchem - date = Mon Aug 15 16:38:12 2022 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem + date = Thu Dec 15 11:03:36 2022 - compiled = Mon_Aug_15_16:32:30_2022 - source = /data/edo/nwchem/nwchem-adft-pull3 - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-4081-gff88c6166e + compiled = Wed_Dec_14_18:03:49_2022 + source = /Users/edo/nwchem/nwchem-edoapra-master + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-4232-g9621f8a386 ga revision = 5.8.1 use scalapack = T - input = /data/edo/nwchem/nwchem-adft-pull3/QA/tests/adft_he2+/adft_he2+.nw + input = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/adft_he2+/adft_he2+.nw prefix = he2+. data base = ./he2+.db status = startup - nproc = 3 + nproc = 2 time left = -1s @@ -152,50 +153,50 @@ task dft gradient Memory information ------------------ - heap = 26214398 doubles = 200.0 Mbytes - stack = 26214395 doubles = 200.0 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857593 doubles = 800.0 Mbytes + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + he2+ hcth functional -------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 he 2.0000 0.00000000 0.58000000 0.00000000 2 he 2.0000 0.00000000 -0.58000000 0.00000000 - + Atomic Mass ----------- - + he 4.002600 - + Effective nuclear repulsion energy (a.u.) 1.8247491345 @@ -204,20 +205,20 @@ task dft gradient X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - Basis "ao basis" -> "" (cartesian) + + Basis "ao basis" -> "" (spherical) ----- he (Helium) ----------- @@ -226,76 +227,76 @@ task dft gradient 1 S 3.83549367E+01 0.023814 1 S 5.76890815E+00 0.154909 1 S 1.23994070E+00 0.469981 - + 2 S 2.97578160E-01 1.000000 - + 3 P 1.00000000E+00 1.000000 + - - Summary of "ao basis" -> "" (cartesian) + Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- he def2-svp 3 5 2s1p - Basis "cd basis" -> "" (cartesian) + Basis "cd basis" -> "" (spherical) ----- he (Helium) ----------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.18054800E+02 1.000000 - + 2 S 6.55859900E+01 1.000000 - + 3 S 3.64366600E+01 1.000000 - + 4 S 2.02425900E+01 1.000000 - + 5 S 1.12458800E+01 1.000000 - + 6 S 6.24771300E+00 1.000000 - + 7 S 3.47095200E+00 1.000000 - + 8 S 1.92830600E+00 1.000000 - + 9 S 1.07128100E+00 1.000000 - + 10 S 5.95156300E-01 1.000000 - + 11 P 5.19031300E+00 1.000000 - + 12 P 2.59515600E+00 1.000000 - + 13 P 1.29757800E+00 1.000000 - + 14 D 4.40000000E+00 1.000000 - + 15 D 2.00000000E+00 1.000000 + - - Summary of "cd basis" -> "" (cartesian) + Summary of "cd basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - he def2-svp-autoaux 15 31 10s3p2d - + he def2-svp-autoaux 15 29 10s3p2d + NWChem DFT Module ----------------- - - + + he2+ hcth functional + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -304,14 +305,14 @@ task dft gradient Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -327,21 +328,21 @@ task dft gradient AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- HCTH Method XC Functional HCTH Exchange Functional 1.000 HCTH Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -353,7 +354,7 @@ task dft gradient Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -368,7 +369,7 @@ task dft gradient dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -377,14 +378,14 @@ task dft gradient XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -5.71032090 Renormalizing density from 4.00 to 3 - + Non-variational initial energy ------------------------------ @@ -393,11 +394,11 @@ task dft gradient 2-e energy = 2.105458 HOMO = -1.160419 LUMO = 0.881790 - - + + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -406,18 +407,18 @@ task dft gradient !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 b1 7 a1 8 b2 9 a2 10 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -426,235 +427,288 @@ task dft gradient !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 b1 7 a1 8 b2 9 a2 10 b2 - - Time after variat. SCF: 2.7 - + + WARNING: movecs_in_org=atomic not equal to movecs_in=./he2+.movecs + Time after variat. SCF: 0.3 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52268684 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52268450 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 2.7 + Time prior to 1st pass: 0.3 Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 337750284 + Max. records in memory = 5 Max. recs in file = 309761 - Grid integrated density: 2.999895287877 + Grid integrated density: 2.999621580444 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 6 - Stack Space remaining (MW): 26.21 26211588 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0268276651 -6.85D+00 1.60D-02 3.61D-02 2.8 - 2.47D-03 2.06D-03 - Grid integrated density: 3.000035221142 + d= 0,ls=0.0,diis 1 -5.0268499923 -6.85D+00 1.60D-02 3.61D-02 0.3 + 2.48D-03 2.06D-03 + Grid integrated density: 2.999788299590 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -5.0356851988 -8.86D-03 1.35D-03 3.43D-04 3.0 - 1.40D-03 6.49D-04 - Grid integrated density: 3.000037891957 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -5.0356995067 -8.85D-03 1.35D-03 3.42D-04 0.4 + 1.39D-03 6.43D-04 + Grid integrated density: 2.999794953502 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -5.0359141626 -2.29D-04 1.94D-04 5.70D-06 3.3 - 6.45D-05 2.57D-06 - Grid integrated density: 3.000040292876 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -5.0359165525 -2.39D-06 4.74D-06 1.77D-08 3.5 - 1.58D-06 9.37D-10 - Grid integrated density: 3.000040351237 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -5.0359165849 -3.23D-08 2.73D-07 1.41D-11 3.8 - 3.88D-07 1.06D-10 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - Total DFT energy = -5.035916584855 - One electron energy = -8.750945764094 - Coulomb energy = 3.573917939108 - Exchange-Corr. energy = -1.683637894352 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -5.0359272528 -2.28D-04 1.94D-04 5.66D-06 0.4 + 6.51D-05 2.51D-06 + Grid integrated density: 2.999797503008 + Requested integration accuracy: 0.10E-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -5.0359294128 -2.16D-06 4.58D-06 1.66D-08 0.4 + 1.40D-06 7.85D-10 + Grid integrated density: 2.999797526010 + Requested integration accuracy: 0.10E-05 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -5.0359294166 -3.81D-09 2.73D-07 1.46D-11 0.4 + 3.87D-07 1.04D-10 + + + Total DFT energy = -5.035929416566 + One electron energy = -8.750948154671 + Coulomb energy = 3.573895894503 + Exchange-Corr. energy = -1.683626290879 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000040351237 - - Total iterative time = 1.0s + Numeric. integr. density = 2.999797526010 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.366592D+00 Symmetry=a1 - MO Center= 0.0D+00, 3.5D-17, -1.4D-15, r^2= 5.4D-01 + + Vector 1 Occ=1.000000D+00 E=-1.366624D+00 Symmetry=a1 + MO Center= 1.3D-35, -1.3D-17, -2.7D-17, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.466006 1 He s 6 0.466006 2 He s - 2 0.238244 1 He s 7 0.238244 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.111669D+00 Symmetry=b2 - MO Center= -4.6D-55, 1.4D-17, -9.3D-16, r^2= 6.6D-01 + 1 0.466026 1 He s 6 0.466026 2 He s + 2 0.238218 1 He s 7 0.238218 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.111670D+00 Symmetry=b2 + MO Center= 6.4D-37, -2.2D-17, -7.2D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.528598 1 He s 6 -0.528598 2 He s - 2 0.350481 1 He s 7 -0.350481 2 He s - - Vector 3 Occ=0.000000D+00 E= 5.795544D-01 Symmetry=a1 - MO Center= 1.8D-55, 3.5D-17, -1.7D-14, r^2= 1.2D+00 + 1 0.528531 1 He s 6 -0.528531 2 He s + 2 0.350579 1 He s 7 -0.350579 2 He s + + Vector 3 Occ=0.000000D+00 E= 5.796067D-01 Symmetry=a1 + MO Center= 8.7D-38, -2.5D-17, 1.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.768762 1 He s 6 0.768762 2 He s - 2 -0.741658 1 He s 7 -0.741658 2 He s - 4 -0.184165 1 He py 9 0.184165 2 He py - - Vector 4 Occ=0.000000D+00 E= 5.971732D-01 Symmetry=b2 - MO Center= -6.9D-69, -1.2D-16, -5.2D-15, r^2= 1.5D+00 + 1 0.768398 1 He s 6 0.768398 2 He s + 2 -0.741521 1 He s 7 -0.741521 2 He s + 4 -0.184954 1 He py 9 0.184954 2 He py + + Vector 4 Occ=0.000000D+00 E= 5.969456D-01 Symmetry=b2 + MO Center= 1.8D-53, 2.0D-18, 4.5D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.165339 1 He s 7 -1.165339 2 He s - 1 -0.744315 1 He s 6 0.744315 2 He s - 4 0.073663 1 He py 9 0.073663 2 He py - - Vector 5 Occ=0.000000D+00 E= 7.679796D-01 Symmetry=a1 - MO Center= 5.9D-27, 2.3D-16, -1.9D-15, r^2= 6.1D-01 + 2 1.165465 1 He s 7 -1.165465 2 He s + 1 -0.744406 1 He s 6 0.744406 2 He s + 4 0.073438 1 He py 9 0.073438 2 He py + + Vector 5 Occ=0.000000D+00 E= 7.676451D-01 Symmetry=a1 + MO Center= -4.2D-39, -9.5D-17, 4.3D-16, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.591800 1 He py 9 -0.591800 2 He py - 1 0.257504 1 He s 6 0.257504 2 He s - 2 -0.109045 1 He s 7 -0.109045 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.453880D-01 Symmetry=b1 - MO Center= -6.4D-27, 9.7D-16, 1.6D-38, r^2= 6.6D-01 + 4 0.591553 1 He py 9 -0.591553 2 He py + 1 0.258551 1 He s 6 0.258551 2 He s + 2 -0.110024 1 He s 7 -0.110024 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.453183D-01 Symmetry=b1 + MO Center= -1.3D-35, 1.9D-17, -7.0D-57, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 7 Occ=0.000000D+00 E= 8.453880D-01 Symmetry=a1 - MO Center= 5.1D-28, 1.0D-16, 2.0D-14, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 8.453183D-01 Symmetry=a1 + MO Center= -3.5D-66, -1.1D-17, -1.8D-15, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 8 Occ=0.000000D+00 E= 1.238318D+00 Symmetry=a2 - MO Center= 4.3D-34, -9.6D-16, 1.6D-68, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.238112D+00 Symmetry=a2 + MO Center= -2.8D-37, -3.8D-18, -2.2D-89, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 9 Occ=0.000000D+00 E= 1.238318D+00 Symmetry=b2 - MO Center= -1.8D-49, 4.7D-19, 5.4D-15, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.238112D+00 Symmetry=b2 + MO Center= 8.6D-78, 0.0D+00, -2.6D-16, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 10 Occ=0.000000D+00 E= 2.118666D+00 Symmetry=b2 - MO Center= -1.5D-34, -2.0D-16, 6.6D-16, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.119200D+00 Symmetry=b2 + MO Center= -2.6D-39, 1.1D-16, -1.2D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.981856 1 He py 9 0.981856 2 He py - 2 -0.702113 1 He s 7 0.702113 2 He s - 1 0.178302 1 He s 6 -0.178302 2 He s - - + 4 0.981872 1 He py 9 0.981872 2 He py + 2 -0.701854 1 He s 7 0.701854 2 He s + 1 0.178122 1 He s 6 -0.178122 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.260559D+00 Symmetry=a1 - MO Center= 6.7D-33, -8.3D-16, 9.8D-16, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.260580D+00 Symmetry=a1 + MO Center= 1.6D-34, 1.5D-17, 3.8D-15, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.431481 1 He s 6 0.431481 2 He s - 2 0.267156 1 He s 7 0.267156 2 He s - 4 -0.032471 1 He py 9 0.032471 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.784580D-01 Symmetry=b2 - MO Center= -1.5D-56, 8.0D-16, 6.9D-16, r^2= 7.0D-01 + 1 0.431505 1 He s 6 0.431505 2 He s + 2 0.267131 1 He s 7 0.267131 2 He s + 4 -0.032488 1 He py 9 0.032488 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.784741D-01 Symmetry=b2 + MO Center= -3.8D-32, 1.2D-16, 2.5D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.496530 1 He s 6 -0.496530 2 He s - 2 0.403709 1 He s 7 -0.403709 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.362678D-01 Symmetry=a1 - MO Center= 1.4D-26, -7.9D-15, 6.4D-15, r^2= 1.2D+00 + 1 0.496500 1 He s 6 -0.496500 2 He s + 2 0.403750 1 He s 7 -0.403750 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.363085D-01 Symmetry=a1 + MO Center= -2.5D-36, -9.3D-17, 3.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.766904 1 He s 6 0.766904 2 He s - 2 -0.725183 1 He s 7 -0.725183 2 He s - 4 -0.220568 1 He py 9 0.220568 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.514793D-01 Symmetry=b2 - MO Center= 2.9D-28, 7.7D-15, 1.9D-15, r^2= 1.4D+00 + 1 0.766592 1 He s 6 0.766592 2 He s + 2 -0.725057 1 He s 7 -0.725057 2 He s + 4 -0.221105 1 He py 9 0.221105 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.514407D-01 Symmetry=b2 + MO Center= 1.6D-32, -1.7D-16, 9.3D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.153859 1 He s 7 -1.153859 2 He s - 1 -0.765887 1 He s 6 0.765887 2 He s - 4 0.068017 1 He py 9 0.068017 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.193018D-01 Symmetry=a1 - MO Center= -6.6D-28, 2.7D-16, 1.3D-15, r^2= 6.1D-01 + 2 1.153919 1 He s 7 -1.153919 2 He s + 1 -0.765928 1 He s 6 0.765928 2 He s + 4 0.067907 1 He py 9 0.067907 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.191435D-01 Symmetry=a1 + MO Center= -1.7D-29, -5.6D-17, 6.2D-15, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.578773 1 He py 9 -0.578773 2 He py - 1 0.316461 1 He s 6 0.316461 2 He s - 2 -0.146437 1 He s 7 -0.146437 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.064439D-01 Symmetry=a1 - MO Center= 4.9D-23, 2.1D-17, -8.7D-15, r^2= 6.6D-01 + 4 0.578567 1 He py 9 -0.578567 2 He py + 1 0.317181 1 He s 6 0.317181 2 He s + 2 -0.147108 1 He s 7 -0.147108 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.064014D-01 Symmetry=a1 + MO Center= -2.3D-48, 1.9D-17, -4.1D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 9.064439D-01 Symmetry=b1 - MO Center= -4.9D-23, 1.0D-15, -2.8D-31, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 9.064014D-01 Symmetry=b1 + MO Center= 1.7D-29, 1.9D-17, 5.6D-49, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.314274D+00 Symmetry=b2 - MO Center= -2.2D-47, 2.0D-17, -2.2D-15, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.314115D+00 Symmetry=b2 + MO Center= -5.4D-26, 1.8D-17, -1.0D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.314274D+00 Symmetry=a2 - MO Center= -3.0D-28, -1.1D-15, -9.9D-62, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.314115D+00 Symmetry=a2 + MO Center= 5.4D-26, 0.0D+00, -2.9D-37, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.197189D+00 Symmetry=b2 - MO Center= 1.4D-33, -2.0D-16, -3.9D-16, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.197398D+00 Symmetry=b2 + MO Center= 1.7D-28, -5.6D-17, -1.7D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982335 1 He py 9 0.982335 2 He py - 2 -0.692419 1 He s 7 0.692419 2 He s - 1 0.179128 1 He s 6 -0.179128 2 He s - + 4 0.982342 1 He py 9 0.982342 2 He py + 2 -0.692293 1 He s 7 0.692293 2 He s + 1 0.179037 1 He s 6 -0.179037 2 He s + alpha - beta orbital overlaps ----------------------------- @@ -669,7 +723,7 @@ task dft gradient Expectation value of S2: -------------------------- = 0.7520 (Exact = 0.7500) - + center of mass -------------- @@ -680,26 +734,26 @@ task dft gradient 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 -0.000000 0.000000 - - 2 2 0 0 -0.962883 -0.606753 -0.356130 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 + + 2 2 0 0 -0.962888 -0.606786 -0.356101 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 0.436459 -3.088497 -1.280268 4.805224 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -0.962883 -0.606753 -0.356130 0.000000 - - + 2 0 2 0 0.436435 -3.088591 -1.280198 4.805224 + 2 0 1 1 -0.000000 -0.000000 0.000000 0.000000 + 2 0 0 2 -0.962888 -0.606786 -0.356101 0.000000 + + General Information ------------------- SCF calculation type: DFT @@ -715,21 +769,21 @@ task dft gradient AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- HCTH Method XC Functional HCTH Exchange Functional 1.000 HCTH Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -741,7 +795,7 @@ task dft gradient Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -756,7 +810,7 @@ task dft gradient dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -767,15 +821,15 @@ task dft gradient int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + he2+ hcth functional - - + + charge = 1.00 wavefunction = open shell @@ -787,37 +841,37 @@ task dft gradient atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.006813 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.006813 0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 -0.006757 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.006757 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.00 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.01 | 0.00 | + | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 1.2s wall: 3.2s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - + + he2+ hcth147 functional ----------------------- - + NWChem DFT Module ----------------- - - + + he2+ hcth147 functional + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -826,14 +880,14 @@ task dft gradient Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -849,21 +903,21 @@ task dft gradient AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- HCTH147 Method XC Functional HCTH147 Exchange Functional 1.000 HCTH147 Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -875,7 +929,7 @@ task dft gradient Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -890,7 +944,7 @@ task dft gradient dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -904,252 +958,281 @@ task dft gradient he2+ hcth functional - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 b1 7 a1 8 a2 9 b2 10 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 a1 7 b1 8 b2 9 a2 10 b2 - - Time after variat. SCF: 4.2 - + + Time after variat. SCF: 0.5 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52251324 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52251090 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 4.2 + Time prior to 1st pass: 0.5 Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 337750284 + Max. records in memory = 5 Max. recs in file = 309761 - Grid integrated density: 3.000040260602 + Grid integrated density: 2.999797514637 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 58 - Stack Space remaining (MW): 26.21 26211588 + Heap Space remaining (MW): 0.00 6 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0363249686 -6.86D+00 4.70D-04 4.07D-05 4.3 - 4.92D-04 6.65D-05 - Grid integrated density: 3.000042353132 + d= 0,ls=0.0,diis 1 -5.0363876316 -6.86D+00 4.79D-04 3.97D-05 0.5 + 4.84D-04 6.41D-05 + Grid integrated density: 2.999801788560 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -5.0363485580 -2.36D-05 1.09D-04 2.23D-06 4.5 - 5.27D-05 9.75D-07 - Grid integrated density: 3.000042452946 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -5.0364103039 -2.27D-05 1.08D-04 2.21D-06 0.5 + 5.25D-05 9.73D-07 + Grid integrated density: 2.999802261653 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -5.0363490093 -4.51D-07 2.47D-06 2.01D-09 4.6 - 3.88D-06 7.08D-09 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -5.0364110311 -7.27D-07 2.28D-06 1.81D-09 0.6 + 3.65D-06 6.53D-09 - Total DFT energy = -5.036349009345 - One electron energy = -8.748662436199 - Coulomb energy = 3.568783565803 - Exchange-Corr. energy = -1.681219273432 + Total DFT energy = -5.036411031144 + One electron energy = -8.748675207988 + Coulomb energy = 3.568757875232 + Exchange-Corr. energy = -1.681242832869 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000042452946 - - Total iterative time = 0.4s + Numeric. integr. density = 2.999802261653 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.370885D+00 Symmetry=a1 - MO Center= 1.3D-31, -5.9D-16, 1.2D-11, r^2= 5.5D-01 + + Vector 1 Occ=1.000000D+00 E=-1.370939D+00 Symmetry=a1 + MO Center= 0.0D+00, 1.9D-17, -6.4D-16, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.464734 1 He s 6 0.464734 2 He s - 2 0.239372 1 He s 7 0.239372 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.115127D+00 Symmetry=b2 - MO Center= 1.5D-29, 6.8D-16, 1.7D-11, r^2= 6.6D-01 + 1 0.464804 1 He s 6 0.464804 2 He s + 2 0.239289 1 He s 7 0.239289 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.115128D+00 Symmetry=b2 + MO Center= -2.1D-54, 2.7D-17, -4.8D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.528004 1 He s 6 -0.528004 2 He s - 2 0.351669 1 He s 7 -0.351669 2 He s - - Vector 3 Occ=0.000000D+00 E= 5.692675D-01 Symmetry=a1 - MO Center= 1.5D-25, 1.1D-14, 5.9D-11, r^2= 1.2D+00 + 1 0.527845 1 He s 6 -0.527845 2 He s + 2 0.351885 1 He s 7 -0.351885 2 He s + + Vector 3 Occ=0.000000D+00 E= 5.697534D-01 Symmetry=a1 + MO Center= 1.9D-27, 7.7D-15, -4.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.772771 1 He s 6 0.772771 2 He s - 2 -0.742697 1 He s 7 -0.742697 2 He s - 4 -0.176337 1 He py 9 0.176337 2 He py - - Vector 4 Occ=0.000000D+00 E= 5.894635D-01 Symmetry=b2 - MO Center= 1.7D-24, -1.1D-14, 3.6D-11, r^2= 1.5D+00 + 1 0.771920 1 He s 6 0.771920 2 He s + 2 -0.742408 1 He s 7 -0.742408 2 He s + 4 -0.178227 1 He py 9 0.178227 2 He py + + Vector 4 Occ=0.000000D+00 E= 5.889757D-01 Symmetry=b2 + MO Center= -5.4D-29, -7.5D-15, -1.5D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.166427 1 He s 7 -1.166427 2 He s - 1 -0.744995 1 He s 6 0.744995 2 He s - 4 0.071808 1 He py 9 0.071808 2 He py - - Vector 5 Occ=0.000000D+00 E= 7.645557D-01 Symmetry=a1 - MO Center= -1.8D-25, 6.7D-18, -5.2D-11, r^2= 6.1D-01 + 2 1.166594 1 He s 7 -1.166594 2 He s + 1 -0.745179 1 He s 6 0.745179 2 He s + 4 0.071457 1 He py 9 0.071457 2 He py + + Vector 5 Occ=0.000000D+00 E= 7.637050D-01 Symmetry=a1 + MO Center= 5.5D-29, -1.6D-16, -4.1D-16, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.594174 1 He py 9 -0.594174 2 He py - 1 0.247611 1 He s 6 0.247611 2 He s - 2 -0.099039 1 He s 7 -0.099039 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.420897D-01 Symmetry=a1 - MO Center= -8.1D-20, -9.0D-17, -1.9D-11, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 8.420897D-01 Symmetry=b1 - MO Center= 8.1D-20, -4.4D-16, -3.4D-28, r^2= 6.6D-01 + 4 0.593606 1 He py 9 -0.593606 2 He py + 1 0.250122 1 He s 6 0.250122 2 He s + 2 -0.101381 1 He s 7 -0.101381 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.417983D-01 Symmetry=b1 + MO Center= -1.9D-27, -1.1D-15, -2.4D-36, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.235874D+00 Symmetry=b2 - MO Center= -5.9D-45, 4.7D-19, -6.1D-11, r^2= 7.2D-01 + + Vector 7 Occ=0.000000D+00 E= 8.417983D-01 Symmetry=a1 + MO Center= 7.8D-31, 1.9D-17, 5.9D-15, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.235874D+00 Symmetry=a2 - MO Center= -1.7D-24, 3.7D-16, 9.5D-58, r^2= 7.2D-01 + 5 0.677136 1 He pz 10 0.677136 2 He pz + + Vector 8 Occ=0.000000D+00 E= 1.235423D+00 Symmetry=a2 + MO Center= 5.4D-29, 9.8D-16, -1.5D-63, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.111939D+00 Symmetry=b2 - MO Center= -1.1D-33, -2.0D-17, 7.8D-12, r^2= 8.3D-01 + + Vector 9 Occ=0.000000D+00 E= 1.235423D+00 Symmetry=b2 + MO Center= -3.2D-50, 0.0D+00, 1.7D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982001 1 He py 9 0.982001 2 He py - 2 -0.699709 1 He s 7 0.699709 2 He s - 1 0.177223 1 He s 6 -0.177223 2 He s - - + 5 0.741445 1 He pz 10 -0.741445 2 He pz + + Vector 10 Occ=0.000000D+00 E= 2.113531D+00 Symmetry=b2 + MO Center= 0.0D+00, 0.0D+00, 1.9D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.982025 1 He py 9 0.982025 2 He py + 2 -0.699320 1 He s 7 0.699320 2 He s + 1 0.176919 1 He s 6 -0.176919 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.265144D+00 Symmetry=a1 - MO Center= 1.4D-32, -5.7D-16, -3.1D-12, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.265192D+00 Symmetry=a1 + MO Center= 1.1D-32, -2.9D-16, 4.3D-15, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.429358 1 He s 6 0.429358 2 He s - 2 0.269162 1 He s 7 0.269162 2 He s - 4 -0.031855 1 He py 9 0.031855 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.834023D-01 Symmetry=b2 - MO Center= 3.7D-56, 5.7D-16, -2.8D-12, r^2= 7.0D-01 + 1 0.429420 1 He s 6 0.429420 2 He s + 2 0.269100 1 He s 7 0.269100 2 He s + 4 -0.031893 1 He py 9 0.031893 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.834912D-01 Symmetry=b2 + MO Center= 6.3D-29, 3.5D-16, 2.9D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.493850 1 He s 6 -0.493850 2 He s - 2 0.407846 1 He s 7 -0.407846 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.226661D-01 Symmetry=a1 - MO Center= 2.1D-28, -1.0D-15, 1.6D-11, r^2= 1.2D+00 + 1 0.493695 1 He s 6 -0.493695 2 He s + 2 0.408053 1 He s 7 -0.408053 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.228736D-01 Symmetry=a1 + MO Center= 1.1D-28, 3.6D-15, 3.4D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.767614 1 He s 6 0.767614 2 He s - 2 -0.724218 1 He s 7 -0.724218 2 He s - 4 -0.221535 1 He py 9 0.221535 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.368614D-01 Symmetry=b2 - MO Center= 1.7D-31, 1.3D-15, 7.6D-12, r^2= 1.4D+00 + 1 0.766596 1 He s 6 0.766596 2 He s + 2 -0.723786 1 He s 7 -0.723786 2 He s + 4 -0.223306 1 He py 9 0.223306 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.364234D-01 Symmetry=b2 + MO Center= 9.4D-45, -3.7D-15, 1.0D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.153012 1 He s 7 -1.153012 2 He s - 1 -0.767732 1 He s 6 0.767732 2 He s - 4 0.067212 1 He py 9 0.067212 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.145510D-01 Symmetry=a1 - MO Center= -2.4D-33, 2.2D-16, 4.2D-12, r^2= 6.1D-01 + 2 1.153007 1 He s 7 -1.153007 2 He s + 1 -0.767859 1 He s 6 0.767859 2 He s + 4 0.067092 1 He py 9 0.067092 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.140747D-01 Symmetry=a1 + MO Center= -2.0D-29, 7.1D-17, 7.2D-15, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.578438 1 He py 9 -0.578438 2 He py - 1 0.317623 1 He s 6 0.317623 2 He s - 2 -0.147538 1 He s 7 -0.147538 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.009755D-01 Symmetry=a1 - MO Center= -3.7D-25, -1.7D-16, -1.7D-11, r^2= 6.6D-01 + 4 0.577755 1 He py 9 -0.577755 2 He py + 1 0.319989 1 He s 6 0.319989 2 He s + 2 -0.149752 1 He s 7 -0.149752 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.007008D-01 Symmetry=a1 + MO Center= -2.0D-29, -1.7D-16, -4.6D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 9.009755D-01 Symmetry=b1 - MO Center= 3.7D-25, 5.3D-16, -7.8D-35, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 9.007008D-01 Symmetry=b1 + MO Center= -7.3D-29, 1.8D-16, 5.7D-38, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.308770D+00 Symmetry=b2 - MO Center= -1.8D-21, 2.4D-16, -3.3D-12, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.308363D+00 Symmetry=b2 + MO Center= 6.7D-46, 2.0D-16, -1.1D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.308770D+00 Symmetry=a2 - MO Center= 1.8D-21, -5.6D-16, -9.3D-31, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.308363D+00 Symmetry=a2 + MO Center= -6.3D-29, -2.2D-16, 3.2D-61, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.188646D+00 Symmetry=b2 - MO Center= 3.1D-29, -2.7D-17, -1.5D-12, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.189637D+00 Symmetry=b2 + MO Center= 3.0D-36, -2.2D-16, -1.9D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982390 1 He py 9 0.982390 2 He py - 2 -0.691404 1 He s 7 0.691404 2 He s - 1 0.178642 1 He s 6 -0.178642 2 He s - + 4 0.982398 1 He py 9 0.982398 2 He py + 2 -0.691289 1 He s 7 0.691289 2 He s + 1 0.178521 1 He s 6 -0.178521 2 He s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 6 9 8 10 overlap 0.999 0.999 0.997 0.999 0.997 1.000 1.000 1.000 1.000 1.000 @@ -1157,7 +1240,7 @@ he2+ hcth functional Expectation value of S2: -------------------------- = 0.7520 (Exact = 0.7500) - + center of mass -------------- @@ -1168,26 +1251,26 @@ he2+ hcth functional 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 0.000000 0.000000 - - 2 2 0 0 -0.967056 -0.608624 -0.358433 0.000000 + 1 0 1 0 0.000000 0.000000 -0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 + + 2 2 0 0 -0.967034 -0.608672 -0.358362 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 0.433092 -3.088833 -1.283299 4.805224 - 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 - 2 0 0 2 -0.967056 -0.608624 -0.358433 0.000000 - - + 2 0 2 0 0.433000 -3.089082 -1.283142 4.805224 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -0.967034 -0.608672 -0.358362 0.000000 + + General Information ------------------- SCF calculation type: DFT @@ -1203,21 +1286,21 @@ he2+ hcth functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- HCTH147 Method XC Functional HCTH147 Exchange Functional 1.000 HCTH147 Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -1229,7 +1312,7 @@ he2+ hcth functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1244,7 +1327,7 @@ he2+ hcth functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1255,15 +1338,15 @@ he2+ hcth functional int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + he2+ hcth147 functional - - + + charge = 1.00 wavefunction = open shell @@ -1275,9 +1358,9 @@ he2+ hcth functional atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.006361 -0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.006361 -0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 -0.006338 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.006338 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -1286,26 +1369,26 @@ he2+ hcth functional | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.4s wall: 0.8s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - + + he2+ hcth147@tz2p functional ---------------------------- - + NWChem DFT Module ----------------- - - + + he2+ hcth147@tz2p functional + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -1314,14 +1397,14 @@ he2+ hcth functional Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1337,21 +1420,21 @@ he2+ hcth functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- HCTH147@TZ2P Method XC Functional HCTH147@TZ2P Exchange Functional 1.000 HCTH147@TZ2P Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -1363,7 +1446,7 @@ he2+ hcth functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1378,7 +1461,7 @@ he2+ hcth functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1392,248 +1475,267 @@ he2+ hcth functional he2+ hcth147 functional - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 - 6 a1 7 b1 8 b2 9 a2 10 b2 - - + 6 b1 7 a1 8 a2 9 b2 10 b2 + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 a1 7 b1 8 b2 9 a2 10 b2 - - Time after variat. SCF: 5.4 - + + Time after variat. SCF: 0.6 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52251324 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52251090 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 5.4 + Time prior to 1st pass: 0.6 Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 337750284 + Max. records in memory = 5 Max. recs in file = 309761 - Grid integrated density: 3.000042579440 + Grid integrated density: 2.999802320004 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 6 - Stack Space remaining (MW): 26.21 26211588 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0388923897 -6.86D+00 3.00D-05 1.21D-07 5.6 - 1.74D-05 8.30D-08 - Grid integrated density: 3.000042568924 + d= 0,ls=0.0,diis 1 -5.0389541816 -6.86D+00 3.00D-05 1.22D-07 0.7 + 1.74D-05 8.28D-08 + Grid integrated density: 2.999802479285 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -5.0388923211 6.86D-08 4.79D-06 4.29D-09 5.7 - 2.67D-06 2.67D-09 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -5.0389542260 -4.44D-08 4.80D-06 4.32D-09 0.7 + 2.66D-06 2.65D-09 - Total DFT energy = -5.038892321126 - One electron energy = -8.748773518035 - Coulomb energy = 3.569050472259 - Exchange-Corr. energy = -1.683918409832 + Total DFT energy = -5.038954225982 + One electron energy = -8.748787714297 + Coulomb energy = 3.569027879341 + Exchange-Corr. energy = -1.683943525507 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000042568924 - - Total iterative time = 0.3s + Numeric. integr. density = 2.999802479285 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.371718D+00 Symmetry=a1 - MO Center= 6.2D-33, 4.1D-16, 1.8D-13, r^2= 5.5D-01 + + Vector 1 Occ=1.000000D+00 E=-1.371772D+00 Symmetry=a1 + MO Center= 3.0D-38, -4.4D-18, -6.4D-16, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.464796 1 He s 6 0.464796 2 He s - 2 0.239316 1 He s 7 0.239316 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.115990D+00 Symmetry=b2 - MO Center= -1.2D-27, -2.9D-16, 1.7D-13, r^2= 6.6D-01 + 1 0.464866 1 He s 6 0.464866 2 He s + 2 0.239234 1 He s 7 0.239234 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.115991D+00 Symmetry=b2 + MO Center= -1.6D-37, 2.9D-17, -4.8D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.528067 1 He s 6 -0.528067 2 He s - 2 0.351567 1 He s 7 -0.351567 2 He s - - Vector 3 Occ=0.000000D+00 E= 5.685045D-01 Symmetry=a1 - MO Center= 5.8D-28, 3.9D-15, -7.6D-14, r^2= 1.2D+00 + 1 0.527909 1 He s 6 -0.527909 2 He s + 2 0.351783 1 He s 7 -0.351783 2 He s + + Vector 3 Occ=0.000000D+00 E= 5.689901D-01 Symmetry=a1 + MO Center= 1.2D-38, 4.0D-17, -4.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.772767 1 He s 6 0.772767 2 He s - 2 -0.742726 1 He s 7 -0.742726 2 He s - 4 -0.176265 1 He py 9 0.176265 2 He py - - Vector 4 Occ=0.000000D+00 E= 5.887130D-01 Symmetry=b2 - MO Center= -7.0D-24, -4.2D-15, 1.6D-14, r^2= 1.5D+00 + 1 0.771918 1 He s 6 0.771918 2 He s + 2 -0.742437 1 He s 7 -0.742437 2 He s + 4 -0.178151 1 He py 9 0.178151 2 He py + + Vector 4 Occ=0.000000D+00 E= 5.882256D-01 Symmetry=b2 + MO Center= -7.0D-31, -3.5D-16, -1.5D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.166441 1 He s 7 -1.166441 2 He s - 1 -0.744947 1 He s 6 0.744947 2 He s - 4 0.071831 1 He py 9 0.071831 2 He py - - Vector 5 Occ=0.000000D+00 E= 7.638204D-01 Symmetry=a1 - MO Center= -1.8D-26, 7.7D-17, -1.1D-13, r^2= 6.1D-01 + 2 1.166608 1 He s 7 -1.166608 2 He s + 1 -0.745131 1 He s 6 0.745131 2 He s + 4 0.071480 1 He py 9 0.071480 2 He py + + Vector 5 Occ=0.000000D+00 E= 7.629713D-01 Symmetry=a1 + MO Center= -6.6D-30, -1.0D-16, -4.1D-16, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.594195 1 He py 9 -0.594195 2 He py - 1 0.247508 1 He s 6 0.247508 2 He s - 2 -0.098958 1 He s 7 -0.098958 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.413423D-01 Symmetry=a1 - MO Center= -1.9D-23, 1.0D-16, 1.0D-14, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 8.413423D-01 Symmetry=b1 - MO Center= 1.9D-23, 2.0D-15, 3.5D-32, r^2= 6.6D-01 + 4 0.593629 1 He py 9 -0.593629 2 He py + 1 0.250013 1 He s 6 0.250013 2 He s + 2 -0.101295 1 He s 7 -0.101295 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.410512D-01 Symmetry=b1 + MO Center= 6.7D-30, -1.1D-17, -2.6D-46, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.235114D+00 Symmetry=b2 - MO Center= -1.0D-45, -3.1D-16, -1.9D-13, r^2= 7.2D-01 + + Vector 7 Occ=0.000000D+00 E= 8.410512D-01 Symmetry=a1 + MO Center= -2.0D-60, 1.9D-17, 5.9D-15, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.235114D+00 Symmetry=a2 - MO Center= 7.0D-24, -1.8D-15, -1.2D-57, r^2= 7.2D-01 + 5 0.677136 1 He pz 10 0.677136 2 He pz + + Vector 8 Occ=0.000000D+00 E= 1.234665D+00 Symmetry=a2 + MO Center= 5.9D-31, 1.8D-17, -4.8D-75, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.111194D+00 Symmetry=b2 - MO Center= -2.2D-33, 3.6D-18, -3.8D-15, r^2= 8.3D-01 + + Vector 9 Occ=0.000000D+00 E= 1.234665D+00 Symmetry=b2 + MO Center= -1.9D-75, 0.0D+00, 1.8D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.981999 1 He py 9 0.981999 2 He py - 2 -0.699736 1 He s 7 0.699736 2 He s - 1 0.177234 1 He s 6 -0.177234 2 He s - - + 5 0.741445 1 He pz 10 -0.741445 2 He pz + + Vector 10 Occ=0.000000D+00 E= 2.112784D+00 Symmetry=b2 + MO Center= -2.5D-35, -5.6D-17, 2.0D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.982024 1 He py 9 0.982024 2 He py + 2 -0.699349 1 He s 7 0.699349 2 He s + 1 0.176932 1 He s 6 -0.176932 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.265936D+00 Symmetry=a1 - MO Center= -4.3D-33, -1.0D-15, -4.4D-13, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.265984D+00 Symmetry=a1 + MO Center= 1.1D-34, -4.2D-17, 4.3D-15, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.429433 1 He s 6 0.429433 2 He s - 2 0.269098 1 He s 7 0.269098 2 He s - 4 -0.031848 1 He py 9 0.031848 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.842372D-01 Symmetry=b2 - MO Center= -7.9D-30, 1.2D-15, -3.8D-13, r^2= 7.0D-01 + 1 0.429494 1 He s 6 0.429494 2 He s + 2 0.269035 1 He s 7 0.269035 2 He s + 4 -0.031885 1 He py 9 0.031885 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.843263D-01 Symmetry=b2 + MO Center= 3.5D-35, -2.3D-16, 2.8D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.493925 1 He s 6 -0.493925 2 He s - 2 0.407729 1 He s 7 -0.407729 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.219362D-01 Symmetry=a1 - MO Center= 2.0D-27, -1.1D-14, 4.7D-13, r^2= 1.2D+00 + 1 0.493771 1 He s 6 -0.493771 2 He s + 2 0.407936 1 He s 7 -0.407936 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.221436D-01 Symmetry=a1 + MO Center= -1.2D-30, -1.5D-16, 3.4D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.767613 1 He s 6 0.767613 2 He s - 2 -0.724254 1 He s 7 -0.724254 2 He s - 4 -0.221472 1 He py 9 0.221472 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.361358D-01 Symmetry=b2 - MO Center= -1.1D-45, 1.1D-14, 2.2D-13, r^2= 1.4D+00 + 1 0.766599 1 He s 6 0.766599 2 He s + 2 -0.723825 1 He s 7 -0.723825 2 He s + 4 -0.223237 1 He py 9 0.223237 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.356986D-01 Symmetry=b2 + MO Center= 9.1D-35, 1.7D-17, 1.0D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.153033 1 He s 7 -1.153033 2 He s - 1 -0.767679 1 He s 6 0.767679 2 He s - 4 0.067239 1 He py 9 0.067239 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.138727D-01 Symmetry=a1 - MO Center= -1.3D-33, -1.0D-16, -1.4D-13, r^2= 6.1D-01 + 2 1.153027 1 He s 7 -1.153027 2 He s + 1 -0.767806 1 He s 6 0.767806 2 He s + 4 0.067121 1 He py 9 0.067121 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.133983D-01 Symmetry=a1 + MO Center= -1.9D-28, 1.2D-16, 7.2D-15, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.578463 1 He py 9 -0.578463 2 He py - 1 0.317524 1 He s 6 0.317524 2 He s - 2 -0.147474 1 He s 7 -0.147474 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.002675D-01 Symmetry=a1 - MO Center= -1.9D-46, -8.7D-18, 1.2D-13, r^2= 6.6D-01 + 4 0.577782 1 He py 9 -0.577782 2 He py + 1 0.319883 1 He s 6 0.319883 2 He s + 2 -0.149681 1 He s 7 -0.149681 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.999930D-01 Symmetry=a1 + MO Center= 1.4D-48, 1.9D-17, -4.6D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 9.002675D-01 Symmetry=b1 - MO Center= -2.0D-27, -7.1D-16, 6.1D-35, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 8.999930D-01 Symmetry=b1 + MO Center= 1.9D-28, 1.9D-17, 3.9D-49, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.308038D+00 Symmetry=b2 - MO Center= -3.0D-24, -1.1D-16, 7.8D-14, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.307632D+00 Symmetry=b2 + MO Center= 9.6D-30, 1.8D-17, -1.1D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.308038D+00 Symmetry=a2 - MO Center= 3.0D-24, 8.1D-16, 1.2D-34, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.307632D+00 Symmetry=a2 + MO Center= -9.6D-30, -1.1D-16, -8.1D-45, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.187917D+00 Symmetry=b2 - MO Center= -8.9D-33, 5.9D-17, 7.8D-14, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.188904D+00 Symmetry=b2 + MO Center= -3.5D-37, 0.0D+00, -1.9D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982388 1 He py 9 0.982388 2 He py - 2 -0.691438 1 He s 7 0.691438 2 He s - 1 0.178660 1 He s 6 -0.178660 2 He s - + 4 0.982396 1 He py 9 0.982396 2 He py + 2 -0.691325 1 He s 7 0.691325 2 He s + 1 0.178540 1 He s 6 -0.178540 2 He s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 6 9 8 10 overlap 0.999 0.999 0.997 0.999 0.997 1.000 1.000 1.000 1.000 1.000 @@ -1641,7 +1743,7 @@ he2+ hcth147 functional Expectation value of S2: -------------------------- = 0.7520 (Exact = 0.7500) - + center of mass -------------- @@ -1652,26 +1754,26 @@ he2+ hcth147 functional 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 -0.000000 0.000000 0.000000 - - 2 2 0 0 -0.966861 -0.608504 -0.358357 0.000000 + 1 0 1 0 -0.000000 -0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 + + 2 2 0 0 -0.966839 -0.608553 -0.358286 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 0.433266 -3.088666 -1.283292 4.805224 - 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 - 2 0 0 2 -0.966861 -0.608504 -0.358357 0.000000 - - + 2 0 2 0 0.433173 -3.088915 -1.283136 4.805224 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -0.966839 -0.608553 -0.358286 0.000000 + + General Information ------------------- SCF calculation type: DFT @@ -1687,21 +1789,21 @@ he2+ hcth147 functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- HCTH147@TZ2P Method XC Functional HCTH147@TZ2P Exchange Functional 1.000 HCTH147@TZ2P Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -1713,7 +1815,7 @@ he2+ hcth147 functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1728,7 +1830,7 @@ he2+ hcth147 functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1739,15 +1841,15 @@ he2+ hcth147 functional int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + he2+ hcth147@tz2p functional - - + + charge = 1.00 wavefunction = open shell @@ -1759,9 +1861,9 @@ he2+ hcth147 functional atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.006339 -0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.006339 -0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 -0.006317 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.006317 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -1770,26 +1872,26 @@ he2+ hcth147 functional | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.4s wall: 1.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - + + he2+ Becke 1997 functional -------------------------- - + NWChem DFT Module ----------------- - - + + he2+ Becke 1997 functional + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -1798,14 +1900,14 @@ he2+ hcth147 functional Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1821,22 +1923,22 @@ he2+ hcth147 functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1997-1 Method XC Potential Hartree-Fock (Exact) Exchange 0.210 Becke 1997-1 Exchange Functional 1.000 Becke 1997-1 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -1848,7 +1950,7 @@ he2+ hcth147 functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1863,7 +1965,7 @@ he2+ hcth147 functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1877,249 +1979,304 @@ he2+ hcth147 functional he2+ hcth147@tz2p functional - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 - 6 a1 7 b1 8 b2 9 a2 10 b2 - - + 6 b1 7 a1 8 a2 9 b2 10 b2 + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 a1 7 b1 8 b2 9 a2 10 b2 - - Time after variat. SCF: 6.5 - + + Time after variat. SCF: 0.8 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52251324 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52251090 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 6.5 + Time prior to 1st pass: 0.8 + + #quartets = 1.560D+02 #integrals = 4.020D+02 #direct = 0.0% #cached =100.0% + + + Integral file = ./he2+.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 58084 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 337750284 + Max. records in memory = 5 Max. recs in file = 309761 - Grid integrated density: 3.000042536101 + Grid integrated density: 2.999802464687 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 6 - Stack Space remaining (MW): 26.21 26211588 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0091930635 -6.83D+00 3.37D-04 6.52D-05 6.7 - 1.25D-03 5.63D-04 - Grid integrated density: 3.000053572874 + d= 0,ls=0.0,diis 1 -5.0092263210 -6.83D+00 3.50D-04 6.94D-05 0.8 + 1.26D-03 5.67D-04 + Grid integrated density: 2.999821220797 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -5.0093537742 -1.61D-04 2.23D-04 7.85D-06 7.0 - 9.99D-05 3.67D-06 - Grid integrated density: 3.000056738944 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -5.0093569811 -3.21D-06 4.51D-06 1.73D-08 7.1 - 1.84D-05 1.02D-07 - Grid integrated density: 3.000057187273 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -5.0093571942 -2.13D-07 6.04D-07 7.44D-11 7.3 - 5.36D-07 2.22D-10 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - Total DFT energy = -5.009357194190 - One electron energy = -8.746137287361 - Coulomb energy = 3.564786489347 - Exchange-Corr. energy = -1.652755530657 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -5.0093891151 -1.63D-04 2.24D-04 7.89D-06 0.9 + 1.01D-04 3.70D-06 + Grid integrated density: 2.999825513612 + Requested integration accuracy: 0.10E-05 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -5.0093922876 -3.17D-06 4.41D-06 1.68D-08 0.9 + 1.84D-05 1.01D-07 + Grid integrated density: 2.999825810868 + Requested integration accuracy: 0.10E-05 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -5.0093923175 -2.99D-08 6.08D-07 7.72D-11 0.9 + 5.33D-07 2.20D-10 + + + Total DFT energy = -5.009392317468 + One electron energy = -8.746136038888 + Coulomb energy = 3.564756462623 + Exchange-Corr. energy = -1.652761875684 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000057187273 - - Total iterative time = 0.8s + Numeric. integr. density = 2.999825810868 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.460289D+00 Symmetry=a1 - MO Center= 2.1D-32, 1.6D-16, -1.2D-15, r^2= 5.5D-01 + + Vector 1 Occ=1.000000D+00 E=-1.460324D+00 Symmetry=a1 + MO Center= 2.4D-40, -5.5D-16, -3.7D-16, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.466239 1 He s 6 0.466239 2 He s - 2 0.238198 1 He s 7 0.238198 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.195669D+00 Symmetry=b2 - MO Center= -6.2D-54, -3.8D-16, -8.0D-16, r^2= 6.6D-01 + 1 0.466278 1 He s 6 0.466278 2 He s + 2 0.238152 1 He s 7 0.238152 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.195666D+00 Symmetry=b2 + MO Center= 5.0D-36, 4.2D-16, -2.8D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.529244 1 He s 6 -0.529244 2 He s - 2 0.350161 1 He s 7 -0.350161 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.206187D-01 Symmetry=a1 - MO Center= -1.3D-27, -1.1D-14, -1.3D-14, r^2= 1.2D+00 + 1 0.529162 1 He s 6 -0.529162 2 He s + 2 0.350272 1 He s 7 -0.350272 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.208819D-01 Symmetry=a1 + MO Center= -4.9D-27, -1.3D-14, -2.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.775597 1 He s 6 0.775597 2 He s - 2 -0.744354 1 He s 7 -0.744354 2 He s - 4 -0.167820 1 He py 9 0.167820 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.391008D-01 Symmetry=b2 - MO Center= -5.2D-31, 1.1D-14, -4.0D-15, r^2= 1.5D+00 + 1 0.775258 1 He s 6 0.775258 2 He s + 2 -0.744255 1 He s 7 -0.744255 2 He s + 4 -0.168592 1 He py 9 0.168592 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.387422D-01 Symmetry=b2 + MO Center= -3.5D-31, 1.3D-14, -7.9D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.170593 1 He s 7 -1.170593 2 He s - 1 -0.744867 1 He s 6 0.744867 2 He s - 4 0.066904 1 He py 9 0.066904 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.343958D-01 Symmetry=a1 - MO Center= -3.7D-28, 4.0D-16, -1.2D-15, r^2= 6.1D-01 + 2 1.170704 1 He s 7 -1.170704 2 He s + 1 -0.744968 1 He s 6 0.744968 2 He s + 4 0.066686 1 He py 9 0.066686 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.339227D-01 Symmetry=a1 + MO Center= -9.9D-30, -1.5D-17, -1.7D-16, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.596671 1 He py 9 -0.596671 2 He py - 1 0.235658 1 He s 6 0.235658 2 He s - 2 -0.088913 1 He s 7 -0.088913 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.138349D-01 Symmetry=a1 - MO Center= -8.4D-46, 1.0D-16, 1.5D-14, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 9.138349D-01 Symmetry=b1 - MO Center= 1.7D-27, 3.2D-18, 4.8D-36, r^2= 6.6D-01 + 4 0.596452 1 He py 9 -0.596452 2 He py + 1 0.236694 1 He s 6 0.236694 2 He s + 2 -0.089863 1 He s 7 -0.089863 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.137026D-01 Symmetry=b1 + MO Center= 4.9D-27, 1.9D-17, -9.7D-48, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.314056D+00 Symmetry=b2 - MO Center= 1.9D-27, -8.8D-17, 4.2D-15, r^2= 7.2D-01 + + Vector 7 Occ=0.000000D+00 E= 9.137026D-01 Symmetry=a1 + MO Center= 2.5D-61, 1.9D-17, 3.1D-15, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.314056D+00 Symmetry=a2 - MO Center= -1.9D-27, 2.7D-17, 8.3D-40, r^2= 7.2D-01 + 5 0.677136 1 He pz 10 0.677136 2 He pz + + Vector 8 Occ=0.000000D+00 E= 1.313904D+00 Symmetry=a2 + MO Center= -2.0D-33, -2.0D-16, -3.0D-80, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.200081D+00 Symmetry=b2 - MO Center= -1.5D-36, -1.3D-16, 5.6D-16, r^2= 8.3D-01 + + Vector 9 Occ=0.000000D+00 E= 1.313904D+00 Symmetry=b2 + MO Center= 2.3D-78, 0.0D+00, 9.7D-16, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982363 1 He py 9 0.982363 2 He py - 2 -0.693480 1 He s 7 0.693480 2 He s - 1 0.174033 1 He s 6 -0.174033 2 He s - - + 5 0.741445 1 He pz 10 -0.741445 2 He pz + + Vector 10 Occ=0.000000D+00 E= 2.201048D+00 Symmetry=b2 + MO Center= -2.2D-35, -5.6D-17, 9.9D-17, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.982377 1 He py 9 0.982377 2 He py + 2 -0.693235 1 He s 7 0.693235 2 He s + 1 0.173847 1 He s 6 -0.173847 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.305813D+00 Symmetry=a1 - MO Center= 3.3D-33, -1.1D-16, 1.3D-15, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.305832D+00 Symmetry=a1 + MO Center= 1.9D-35, 1.1D-17, 2.7D-15, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.422465 1 He s 6 0.422465 2 He s - 2 0.274769 1 He s 7 0.274769 2 He s - 4 -0.033703 1 He py 9 0.033703 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.257847D-01 Symmetry=b2 - MO Center= 2.3D-31, 1.4D-16, 9.1D-16, r^2= 7.2D-01 + 1 0.422481 1 He s 6 0.422481 2 He s + 2 0.274753 1 He s 7 0.274753 2 He s + 4 -0.033712 1 He py 9 0.033712 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.258214D-01 Symmetry=b2 + MO Center= 9.1D-33, -1.3D-16, 1.8D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.482442 1 He s 6 -0.482442 2 He s - 2 0.424866 1 He s 7 -0.424866 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.931662D-01 Symmetry=a1 - MO Center= 1.2D-35, -6.0D-17, 9.0D-15, r^2= 1.2D+00 + 1 0.482401 1 He s 6 -0.482401 2 He s + 2 0.424924 1 He s 7 -0.424924 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.931721D-01 Symmetry=a1 + MO Center= -3.8D-27, 1.1D-14, 2.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.756748 1 He s 6 0.756748 2 He s - 2 -0.715880 1 He s 7 -0.715880 2 He s - 4 -0.245117 1 He py 9 0.245117 2 He py - - Vector 4 Occ=0.000000D+00 E= 7.091034D-01 Symmetry=b2 - MO Center= 2.0D-47, 8.4D-17, 2.7D-15, r^2= 1.4D+00 + 1 0.756543 1 He s 6 0.756543 2 He s + 2 -0.715790 1 He s 7 -0.715790 2 He s + 4 -0.245431 1 He py 9 0.245431 2 He py + + Vector 4 Occ=0.000000D+00 E= 7.089252D-01 Symmetry=b2 + MO Center= 4.1D-28, -1.0D-14, 6.3D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.148485 1 He s 7 -1.148485 2 He s - 1 -0.775367 1 He s 6 0.775367 2 He s - 4 0.064771 1 He py 9 0.064771 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.937952D-01 Symmetry=a1 - MO Center= -6.9D-28, -1.0D-17, 2.9D-15, r^2= 6.0D-01 + 2 1.148509 1 He s 7 -1.148509 2 He s + 1 -0.775405 1 He s 6 0.775405 2 He s + 4 0.064704 1 He py 9 0.064704 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.937212D-01 Symmetry=a1 + MO Center= -2.1D-32, 4.5D-17, 6.6D-15, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.568740 1 He py 9 -0.568740 2 He py - 1 0.351170 1 He s 6 0.351170 2 He s - 2 -0.175282 1 He s 7 -0.175282 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.677933D-01 Symmetry=b1 - MO Center= 6.9D-28, 3.2D-18, 4.3D-53, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 7 Occ=0.000000D+00 E= 9.677933D-01 Symmetry=a1 - MO Center= 1.8D-63, 2.1D-17, -1.3D-14, r^2= 6.6D-01 + 4 0.568604 1 He py 9 -0.568604 2 He py + 1 0.351591 1 He s 6 0.351591 2 He s + 2 -0.175677 1 He s 7 -0.175677 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.677346D-01 Symmetry=a1 + MO Center= -1.1D-44, -1.1D-17, -3.0D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 8 Occ=0.000000D+00 E= 1.381517D+00 Symmetry=a2 - MO Center= -2.3D-31, -6.2D-17, 1.7D-76, r^2= 7.2D-01 + + Vector 7 Occ=0.000000D+00 E= 9.677346D-01 Symmetry=b1 + MO Center= 3.8D-27, 1.9D-17, 6.8D-46, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 9 Occ=0.000000D+00 E= 1.381517D+00 Symmetry=b2 - MO Center= 2.6D-39, 4.7D-19, -3.1D-15, r^2= 7.2D-01 + 3 0.677136 1 He px 8 0.677136 2 He px + + Vector 8 Occ=0.000000D+00 E= 1.381441D+00 Symmetry=b2 + MO Center= 4.5D-71, -3.8D-18, -7.0D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 10 Occ=0.000000D+00 E= 2.270255D+00 Symmetry=b2 - MO Center= -3.7D-48, 9.2D-18, -5.2D-16, r^2= 8.3D-01 + + Vector 9 Occ=0.000000D+00 E= 1.381441D+00 Symmetry=a2 + MO Center= -4.1D-28, 0.0D+00, 1.2D-68, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982546 1 He py 9 0.982546 2 He py - 2 -0.688683 1 He s 7 0.688683 2 He s - 1 0.176829 1 He s 6 -0.176829 2 He s - + 3 0.741445 1 He px 8 -0.741445 2 He px + + Vector 10 Occ=0.000000D+00 E= 2.270549D+00 Symmetry=b2 + MO Center= -3.3D-35, -1.7D-16, -1.1D-15, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.982550 1 He py 9 0.982550 2 He py + 2 -0.688608 1 He s 7 0.688608 2 He s + 1 0.176773 1 He s 6 -0.176773 2 He s + alpha - beta orbital overlaps ----------------------------- @@ -2134,7 +2291,7 @@ he2+ hcth147@tz2p functional Expectation value of S2: -------------------------- = 0.7531 (Exact = 0.7500) - + center of mass -------------- @@ -2145,26 +2302,29 @@ he2+ hcth147@tz2p functional 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 -0.000000 0.000000 - - 2 2 0 0 -0.971483 -0.606328 -0.365155 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 + + 2 2 0 0 -0.971485 -0.606348 -0.365137 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 0.439467 -3.086138 -1.279620 4.805224 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -0.971483 -0.606328 -0.365155 0.000000 + 2 0 2 0 0.439397 -3.086247 -1.279581 4.805224 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -0.971485 -0.606348 -0.365137 0.000000 + + Parallel integral file used 2 records with 0 large values + General Information ------------------- SCF calculation type: DFT @@ -2180,22 +2340,22 @@ he2+ hcth147@tz2p functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1997-1 Method XC Potential Hartree-Fock (Exact) Exchange 0.210 Becke 1997-1 Exchange Functional 1.000 Becke 1997-1 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -2207,7 +2367,7 @@ he2+ hcth147@tz2p functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2222,7 +2382,7 @@ he2+ hcth147@tz2p functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2233,15 +2393,15 @@ he2+ hcth147@tz2p functional int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + he2+ Becke 1997 functional - - + + charge = 1.00 wavefunction = open shell @@ -2253,9 +2413,9 @@ he2+ hcth147@tz2p functional atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 0.002271 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 -0.002271 0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 0.002257 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 -0.002257 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -2264,27 +2424,27 @@ he2+ hcth147@tz2p functional | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.5s wall: 1.5s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - + + XC perdew91 ----------- perdew91 is a nonlocal functional; adding pw91lda local functional. - + NWChem DFT Module ----------------- - - + + XC perdew91 + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -2293,14 +2453,14 @@ he2+ hcth147@tz2p functional Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2316,21 +2476,21 @@ he2+ hcth147@tz2p functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Perdew 1991 Exchange Functional 1.000 Perdew 1991 Correlation Functional 1.000 non-local Perdew 1991 LDA Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2342,7 +2502,7 @@ he2+ hcth147@tz2p functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2357,7 +2517,7 @@ he2+ hcth147@tz2p functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2371,256 +2531,291 @@ he2+ hcth147@tz2p functional he2+ Becke 1997 functional - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - - 1 a1 2 b2 3 a1 4 b2 5 a1 - 6 a1 7 b1 8 b2 9 a2 10 b2 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 b1 7 a1 8 a2 9 b2 10 b2 - - Time after variat. SCF: 8.1 - + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 b2 5 a1 + 6 a1 7 b1 8 b2 9 a2 10 b2 + + Time after variat. SCF: 1.0 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52251324 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52251090 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 8.1 + Time prior to 1st pass: 1.0 Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 337750284 + Max. records in memory = 5 Max. recs in file = 309761 - Grid integrated density: 3.000057086126 + Grid integrated density: 2.999825806213 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 58 - Stack Space remaining (MW): 26.21 26211588 + Heap Space remaining (MW): 0.00 6 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0088444669 -6.83D+00 1.57D-03 4.61D-04 8.4 - 1.59D-03 6.89D-04 - Grid integrated density: 3.000030207623 + d= 0,ls=0.0,diis 1 -5.0088454001 -6.83D+00 1.55D-03 4.52D-04 1.0 + 1.60D-03 6.97D-04 + Grid integrated density: 2.999781593548 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -5.0091731915 -3.29D-04 1.86D-04 4.32D-06 8.5 - 1.78D-04 7.20D-06 - Grid integrated density: 3.000026772782 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -5.0091743716 -3.29D-04 1.90D-04 4.46D-06 1.0 + 1.81D-04 7.38D-06 + Grid integrated density: 2.999776342150 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -5.0091765917 -3.40D-06 2.26D-06 9.61D-10 8.6 - 2.94D-06 7.55D-09 - Grid integrated density: 3.000026619030 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -5.0091778291 -3.46D-06 1.87D-06 5.70D-10 1.0 + 2.95D-06 7.29D-09 + Grid integrated density: 2.999776342117 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -5.0091764846 1.07D-07 3.80D-07 9.31D-11 8.7 - 1.29D-07 5.85D-12 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - Total DFT energy = -5.009176484647 - One electron energy = -8.747091898856 - Coulomb energy = 3.563339641432 - Exchange-Corr. energy = -1.650173361704 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -5.0091778312 -2.09D-09 3.52D-07 9.06D-11 1.0 + 9.26D-08 4.15D-12 + + + Total DFT energy = -5.009177831150 + One electron energy = -8.747161557862 + Coulomb energy = 3.563476767495 + Exchange-Corr. energy = -1.650242175265 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000026619030 - - Total iterative time = 0.6s + Numeric. integr. density = 2.999776342117 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.367644D+00 Symmetry=a1 - MO Center= 0.0D+00, -8.8D-17, -1.6D-12, r^2= 5.5D-01 + + Vector 1 Occ=1.000000D+00 E=-1.367600D+00 Symmetry=a1 + MO Center= 8.4D-32, -1.1D-15, 1.3D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.461475 1 He s 6 0.461475 2 He s - 2 0.242317 1 He s 7 0.242317 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.110365D+00 Symmetry=b2 - MO Center= -4.2D-36, 4.4D-17, -9.1D-12, r^2= 6.6D-01 + 1 0.461518 1 He s 6 0.461518 2 He s + 2 0.242272 1 He s 7 0.242272 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.110312D+00 Symmetry=b2 + MO Center= -1.0D-48, 1.1D-15, -3.8D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.524773 1 He s 6 -0.524773 2 He s - 2 0.356593 1 He s 7 -0.356593 2 He s - - Vector 3 Occ=0.000000D+00 E= 5.570802D-01 Symmetry=a1 - MO Center= -1.9D-26, 1.2D-15, 1.1D-10, r^2= 1.2D+00 + 1 0.524753 1 He s 6 -0.524753 2 He s + 2 0.356614 1 He s 7 -0.356614 2 He s + + Vector 3 Occ=0.000000D+00 E= 5.574254D-01 Symmetry=a1 + MO Center= 4.3D-24, -4.1D-15, 1.5D-10, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.775250 1 He s 6 0.775250 2 He s - 2 -0.742069 1 He s 7 -0.742069 2 He s - 4 -0.174689 1 He py 9 0.174689 2 He py - - Vector 4 Occ=0.000000D+00 E= 5.750880D-01 Symmetry=b2 - MO Center= 1.8D-31, -1.4D-15, 2.4D-11, r^2= 1.5D+00 + 1 0.774975 1 He s 6 0.774975 2 He s + 2 -0.741987 1 He s 7 -0.741987 2 He s + 4 -0.175281 1 He py 9 0.175281 2 He py + + Vector 4 Occ=0.000000D+00 E= 5.752102D-01 Symmetry=b2 + MO Center= 6.8D-24, 4.1D-15, 3.1D-11, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.166163 1 He s 7 -1.166163 2 He s - 1 -0.747636 1 He s 6 0.747636 2 He s - 4 0.069929 1 He py 9 0.069929 2 He py - - Vector 5 Occ=0.000000D+00 E= 7.598585D-01 Symmetry=a1 - MO Center= 9.6D-33, 1.6D-16, 3.7D-11, r^2= 6.1D-01 + 2 1.166197 1 He s 7 -1.166197 2 He s + 1 -0.747665 1 He s 6 0.747665 2 He s + 4 0.069864 1 He py 9 0.069864 2 He py + + Vector 5 Occ=0.000000D+00 E= 7.596677D-01 Symmetry=a1 + MO Center= 1.6D-24, -2.1D-16, 6.8D-11, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.594656 1 He py 9 -0.594656 2 He py - 1 0.245953 1 He s 6 0.245953 2 He s - 2 -0.096557 1 He s 7 -0.096557 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.389690D-01 Symmetry=a1 - MO Center= -9.3D-28, 1.0D-16, -1.5D-10, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 8.389690D-01 Symmetry=b1 - MO Center= 2.0D-26, 3.2D-18, 8.6D-33, r^2= 6.6D-01 + 4 0.594481 1 He py 9 -0.594481 2 He py + 1 0.246736 1 He s 6 0.246736 2 He s + 2 -0.097292 1 He s 7 -0.097292 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.389186D-01 Symmetry=b1 + MO Center= -6.0D-24, 1.9D-17, 1.0D-42, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.234881D+00 Symmetry=b2 - MO Center= 4.3D-27, -8.8D-17, -1.4D-11, r^2= 7.2D-01 + + Vector 7 Occ=0.000000D+00 E= 8.389186D-01 Symmetry=a1 + MO Center= -1.9D-51, 1.9D-17, -2.3D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.234881D+00 Symmetry=a2 - MO Center= -4.3D-27, 1.2D-16, -1.4D-42, r^2= 7.2D-01 + 5 0.677136 1 He pz 10 0.677136 2 He pz + + Vector 8 Occ=0.000000D+00 E= 1.234739D+00 Symmetry=a2 + MO Center= -6.8D-24, 1.8D-17, 1.3D-56, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.116773D+00 Symmetry=b2 - MO Center= 1.2D-36, -4.3D-18, -1.1D-12, r^2= 8.3D-01 + + Vector 9 Occ=0.000000D+00 E= 1.234739D+00 Symmetry=b2 + MO Center= 2.1D-60, 0.0D+00, -2.1D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982128 1 He py 9 0.982128 2 He py - 2 -0.697653 1 He s 7 0.697653 2 He s - 1 0.175687 1 He s 6 -0.175687 2 He s - - + 5 0.741445 1 He pz 10 -0.741445 2 He pz + + Vector 10 Occ=0.000000D+00 E= 2.117187D+00 Symmetry=b2 + MO Center= 3.7D-36, 0.0D+00, -9.7D-12, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.982132 1 He py 9 0.982132 2 He py + 2 -0.697586 1 He s 7 0.697586 2 He s + 1 0.175625 1 He s 6 -0.175625 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.254790D+00 Symmetry=a1 - MO Center= 2.3D-32, 3.3D-16, 1.8D-11, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.254748D+00 Symmetry=a1 + MO Center= 3.7D-36, 1.2D-16, -1.0D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.431417 1 He s 6 0.431417 2 He s - 2 0.267023 1 He s 7 0.267023 2 He s - 4 -0.033301 1 He py 9 0.033301 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.709360D-01 Symmetry=b2 - MO Center= -6.8D-49, -2.2D-16, 5.2D-12, r^2= 6.9D-01 + 1 0.431496 1 He s 6 0.431496 2 He s + 2 0.266949 1 He s 7 0.266949 2 He s + 4 -0.033317 1 He py 9 0.033317 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.709213D-01 Symmetry=b2 + MO Center= 3.8D-27, -3.3D-17, -4.3D-11, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.498406 1 He s 6 -0.498406 2 He s - 2 0.401426 1 He s 7 -0.401426 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.365103D-01 Symmetry=a1 - MO Center= -3.4D-26, 6.0D-15, 9.6D-11, r^2= 1.2D+00 + 1 0.498393 1 He s 6 -0.498393 2 He s + 2 0.401422 1 He s 7 -0.401422 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.370017D-01 Symmetry=a1 + MO Center= 3.7D-28, -3.7D-17, 2.6D-10, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.777623 1 He s 6 0.777623 2 He s - 2 -0.730088 1 He s 7 -0.730088 2 He s - 4 -0.199588 1 He py 9 0.199588 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.575475D-01 Symmetry=b2 - MO Center= 1.5D-28, -6.0D-15, 1.9D-11, r^2= 1.4D+00 + 1 0.777026 1 He s 6 0.777026 2 He s + 2 -0.729883 1 He s 7 -0.729883 2 He s + 4 -0.200706 1 He py 9 0.200706 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.577824D-01 Symmetry=b2 + MO Center= -1.5D-43, 4.0D-17, 3.6D-11, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.157406 1 He s 7 -1.157406 2 He s - 1 -0.765147 1 He s 6 0.765147 2 He s - 4 0.064564 1 He py 9 0.064564 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.295856D-01 Symmetry=a1 - MO Center= -3.3D-27, -1.8D-17, 5.8D-11, r^2= 6.1D-01 + 2 1.157322 1 He s 7 -1.157322 2 He s + 1 -0.765143 1 He s 6 0.765143 2 He s + 4 0.064667 1 He py 9 0.064667 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.293097D-01 Symmetry=a1 + MO Center= 1.1D-27, -2.5D-16, 1.7D-10, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.586292 1 He py 9 -0.586292 2 He py - 1 0.289216 1 He s 6 0.289216 2 He s - 2 -0.119908 1 He s 7 -0.119908 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.159073D-01 Symmetry=b1 - MO Center= 6.0D-21, 1.7D-16, -2.3D-31, r^2= 6.6D-01 + 4 0.585910 1 He py 9 -0.585910 2 He py + 1 0.290701 1 He s 6 0.290701 2 He s + 2 -0.121307 1 He s 7 -0.121307 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.157739D-01 Symmetry=b1 + MO Center= -1.4D-27, -1.1D-17, -5.1D-49, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 7 Occ=0.000000D+00 E= 9.159073D-01 Symmetry=a1 - MO Center= -6.0D-21, 1.0D-16, -1.7D-10, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 9.157739D-01 Symmetry=a1 + MO Center= -5.4D-52, 1.9D-17, -4.1D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 8 Occ=0.000000D+00 E= 1.324851D+00 Symmetry=a2 - MO Center= -1.5D-28, -1.7D-16, -1.5D-60, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.324610D+00 Symmetry=a2 + MO Center= -3.8D-27, -2.6D-17, -2.3D-63, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 9 Occ=0.000000D+00 E= 1.324851D+00 Symmetry=b2 - MO Center= 3.1D-43, -1.1D-16, -1.3D-11, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.324610D+00 Symmetry=b2 + MO Center= 3.3D-63, 0.0D+00, 2.1D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 10 Occ=0.000000D+00 E= 2.203715D+00 Symmetry=b2 - MO Center= 8.5D-34, 1.5D-16, -1.1D-11, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.204044D+00 Symmetry=b2 + MO Center= -6.6D-36, 1.7D-16, -1.4D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982578 1 He py 9 0.982578 2 He py - 2 -0.687810 1 He s 7 0.687810 2 He s - 1 0.177071 1 He s 6 -0.177071 2 He s - + 4 0.982571 1 He py 9 0.982571 2 He py + 2 -0.687953 1 He s 7 0.687953 2 He s + 1 0.177123 1 He s 6 -0.177123 2 He s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 7 6 9 8 10 + beta 1 2 3 4 5 6 7 8 9 10 overlap 0.999 0.999 0.999 0.999 0.999 1.000 1.000 1.000 1.000 1.000 @@ -2628,7 +2823,7 @@ he2+ Becke 1997 functional Expectation value of S2: -------------------------- = 0.7516 (Exact = 0.7500) - + center of mass -------------- @@ -2639,26 +2834,26 @@ he2+ Becke 1997 functional 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - - 1 1 0 0 -0.000000 -0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 - - 2 2 0 0 -0.970777 -0.614751 -0.356027 0.000000 - 2 1 1 0 -0.000000 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 0.000000 0.000000 - 2 0 2 0 0.428871 -3.098975 -1.277378 4.805224 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -0.970777 -0.614751 -0.356027 0.000000 - - + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 0.000000 0.000000 + + 2 2 0 0 -0.970661 -0.614718 -0.355943 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 0.428955 -3.098978 -1.277291 4.805224 + 2 0 1 1 0.000000 0.000000 -0.000000 0.000000 + 2 0 0 2 -0.970661 -0.614718 -0.355943 0.000000 + + General Information ------------------- SCF calculation type: DFT @@ -2674,21 +2869,21 @@ he2+ Becke 1997 functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Perdew 1991 Exchange Functional 1.000 Perdew 1991 Correlation Functional 1.000 non-local Perdew 1991 LDA Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2700,7 +2895,7 @@ he2+ Becke 1997 functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2715,7 +2910,7 @@ he2+ Becke 1997 functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2726,15 +2921,15 @@ he2+ Becke 1997 functional int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + XC perdew91 - - + + charge = 1.00 wavefunction = open shell @@ -2746,9 +2941,9 @@ he2+ Becke 1997 functional atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.003503 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.003503 0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 -0.003448 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.003448 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -2757,27 +2952,27 @@ he2+ Becke 1997 functional | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.4s wall: 1.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - + + XC pbe96 -------- pbe96 is a nonlocal functional; adding pw91lda local functional. - + NWChem DFT Module ----------------- - - + + XC pbe96 + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -2786,14 +2981,14 @@ he2+ Becke 1997 functional Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2809,21 +3004,21 @@ he2+ Becke 1997 functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2835,7 +3030,7 @@ he2+ Becke 1997 functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2850,7 +3045,7 @@ he2+ Becke 1997 functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2864,245 +3059,274 @@ he2+ Becke 1997 functional XC perdew91 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - - 1 a1 2 b2 3 a1 4 b2 5 a1 - 6 a1 7 b1 8 b2 9 a2 10 b2 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 b1 7 a1 8 a2 9 b2 10 b2 - - Time after variat. SCF: 9.0 - + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 b2 5 a1 + 6 b1 7 a1 8 a2 9 b2 10 b2 + + Time after variat. SCF: 1.1 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52251324 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52251090 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 9.0 + Time prior to 1st pass: 1.1 Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 337750284 + Max. records in memory = 5 Max. recs in file = 309761 - Grid integrated density: 3.000026408454 + Grid integrated density: 2.999776342479 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 6 - Stack Space remaining (MW): 26.21 26211588 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -4.9980055875 -6.82D+00 4.12D-04 2.44D-05 9.1 - 1.76D-04 8.20D-06 - Grid integrated density: 3.000024717795 + d= 0,ls=0.0,diis 1 -4.9980493931 -6.82D+00 4.36D-04 2.61D-05 1.1 + 1.83D-04 8.99D-06 + Grid integrated density: 2.999774026647 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -4.9980126300 -7.04D-06 6.27D-05 7.32D-07 9.2 - 3.82D-05 5.59D-07 - Grid integrated density: 3.000025129298 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -4.9980131047 -4.75D-07 1.53D-06 6.39D-10 9.4 - 4.09D-07 2.82D-11 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - Total DFT energy = -4.998013104731 - One electron energy = -8.745661069452 - Coulomb energy = 3.560080161683 - Exchange-Corr. energy = -1.637181331444 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -4.9980570033 -7.61D-06 6.54D-05 7.96D-07 1.1 + 3.98D-05 6.10D-07 + Grid integrated density: 2.999774195996 + Requested integration accuracy: 0.10E-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -4.9980573207 -3.17D-07 1.53D-06 7.01D-10 1.2 + 5.16D-07 5.10D-11 + + + Total DFT energy = -4.998057320686 + One electron energy = -8.745673181996 + Coulomb energy = 3.560073280929 + Exchange-Corr. energy = -1.637206554101 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000025129298 - - Total iterative time = 0.4s + Numeric. integr. density = 2.999774195996 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.363326D+00 Symmetry=a1 - MO Center= -4.5D-33, 1.9D-16, -2.8D-14, r^2= 5.5D-01 + + Vector 1 Occ=1.000000D+00 E=-1.363352D+00 Symmetry=a1 + MO Center= -4.6D-32, -9.9D-16, 2.3D-14, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.460498 1 He s 6 0.460498 2 He s - 2 0.243239 1 He s 7 0.243239 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.105895D+00 Symmetry=b2 - MO Center= -2.6D-55, 5.0D-18, -2.5D-14, r^2= 6.7D-01 + 1 0.460541 1 He s 6 0.460541 2 He s + 2 0.243189 1 He s 7 0.243189 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.105897D+00 Symmetry=b2 + MO Center= 6.1D-32, 1.2D-15, 2.0D-14, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.523966 1 He s 6 -0.523966 2 He s - 2 0.357931 1 He s 7 -0.357931 2 He s - - Vector 3 Occ=0.000000D+00 E= 5.586857D-01 Symmetry=a1 - MO Center= -4.9D-49, -2.7D-17, -1.8D-14, r^2= 1.2D+00 + 1 0.523862 1 He s 6 -0.523862 2 He s + 2 0.358072 1 He s 7 -0.358072 2 He s + + Vector 3 Occ=0.000000D+00 E= 5.589743D-01 Symmetry=a1 + MO Center= 7.8D-27, 6.3D-17, 1.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.776486 1 He s 6 0.776486 2 He s - 2 -0.742031 1 He s 7 -0.742031 2 He s - 4 -0.173093 1 He py 9 0.173093 2 He py - - Vector 4 Occ=0.000000D+00 E= 5.769900D-01 Symmetry=b2 - MO Center= 1.8D-55, 1.2D-16, -5.0D-15, r^2= 1.5D+00 + 1 0.776024 1 He s 6 0.776024 2 He s + 2 -0.741883 1 He s 7 -0.741883 2 He s + 4 -0.174132 1 He py 9 0.174132 2 He py + + Vector 4 Occ=0.000000D+00 E= 5.766424D-01 Symmetry=b2 + MO Center= 9.7D-31, 3.7D-18, 4.8D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.165609 1 He s 7 -1.165609 2 He s - 1 -0.748133 1 He s 6 0.748133 2 He s - 4 0.070172 1 He py 9 0.070172 2 He py - - Vector 5 Occ=0.000000D+00 E= 7.646137D-01 Symmetry=a1 - MO Center= -5.4D-29, 2.2D-16, -2.8D-15, r^2= 6.1D-01 + 2 1.165709 1 He s 7 -1.165709 2 He s + 1 -0.748250 1 He s 6 0.748250 2 He s + 4 0.069955 1 He py 9 0.069955 2 He py + + Vector 5 Occ=0.000000D+00 E= 7.641054D-01 Symmetry=a1 + MO Center= 1.4D-26, -1.4D-16, 2.3D-15, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.595129 1 He py 9 -0.595129 2 He py - 1 0.243875 1 He s 6 0.243875 2 He s - 2 -0.094509 1 He s 7 -0.094509 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.426186D-01 Symmetry=b1 - MO Center= 5.4D-29, -2.7D-17, -5.6D-40, r^2= 6.6D-01 + 4 0.594824 1 He py 9 -0.594824 2 He py + 1 0.245261 1 He s 6 0.245261 2 He s + 2 -0.095791 1 He s 7 -0.095791 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.424534D-01 Symmetry=b1 + MO Center= -2.1D-26, -1.1D-17, 7.3D-47, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 7 Occ=0.000000D+00 E= 8.426186D-01 Symmetry=a1 - MO Center= -2.6D-33, 1.8D-16, 4.9D-14, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 8.424534D-01 Symmetry=a1 + MO Center= 4.9D-60, 1.9D-17, -4.2D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 8 Occ=0.000000D+00 E= 1.239267D+00 Symmetry=a2 - MO Center= 1.8D-44, 2.7D-17, 1.9D-65, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.239031D+00 Symmetry=a2 + MO Center= -9.9D-31, -3.8D-18, 4.5D-74, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 9 Occ=0.000000D+00 E= 1.239267D+00 Symmetry=b2 - MO Center= 5.2D-44, -1.1D-16, 2.4D-14, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.239031D+00 Symmetry=b2 + MO Center= -2.7D-73, 0.0D+00, -2.0D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 10 Occ=0.000000D+00 E= 2.119810D+00 Symmetry=b2 - MO Center= -2.9D-36, -1.7D-16, 5.4D-15, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.120832D+00 Symmetry=b2 + MO Center= 3.0D-36, 1.1D-16, -4.4D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982112 1 He py 9 0.982112 2 He py - 2 -0.697893 1 He s 7 0.697893 2 He s - 1 0.175981 1 He s 6 -0.175981 2 He s - - + 4 0.982127 1 He py 9 0.982127 2 He py + 2 -0.697654 1 He s 7 0.697654 2 He s + 1 0.175793 1 He s 6 -0.175793 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.250858D+00 Symmetry=a1 - MO Center= -9.2D-33, 4.7D-16, 5.8D-14, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.250885D+00 Symmetry=a1 + MO Center= -2.5D-33, -3.5D-16, -3.6D-14, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.430726 1 He s 6 0.430726 2 He s - 2 0.267625 1 He s 7 0.267625 2 He s - 4 -0.033322 1 He py 9 0.033322 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.666531D-01 Symmetry=b2 - MO Center= 2.5D-29, -5.8D-16, 5.1D-14, r^2= 6.9D-01 + 1 0.430772 1 He s 6 0.430772 2 He s + 2 0.267576 1 He s 7 0.267576 2 He s + 4 -0.033357 1 He py 9 0.033357 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.666925D-01 Symmetry=b2 + MO Center= 2.1D-29, 1.2D-16, -3.2D-14, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.497808 1 He s 6 -0.497808 2 He s - 2 0.402336 1 He s 7 -0.402336 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.396399D-01 Symmetry=a1 - MO Center= -9.5D-25, -4.0D-16, 1.6D-14, r^2= 1.2D+00 + 1 0.497718 1 He s 6 -0.497718 2 He s + 2 0.402456 1 He s 7 -0.402456 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.398296D-01 Symmetry=a1 + MO Center= 1.6D-36, 3.9D-17, 6.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.777465 1 He s 6 0.777465 2 He s - 2 -0.729675 1 He s 7 -0.729675 2 He s - 4 -0.200611 1 He py 9 0.200611 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.607324D-01 Symmetry=b2 - MO Center= 2.9D-26, 3.0D-16, 1.0D-15, r^2= 1.4D+00 + 1 0.776928 1 He s 6 0.776928 2 He s + 2 -0.729483 1 He s 7 -0.729483 2 He s + 4 -0.201625 1 He py 9 0.201625 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.604480D-01 Symmetry=b2 + MO Center= -3.7D-45, -8.4D-17, 4.3D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.156491 1 He s 7 -1.156491 2 He s - 1 -0.765380 1 He s 6 0.765380 2 He s - 4 0.065419 1 He py 9 0.065419 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.326364D-01 Symmetry=a1 - MO Center= 5.9D-24, 4.0D-16, 2.6D-15, r^2= 6.1D-01 + 2 1.156520 1 He s 7 -1.156520 2 He s + 1 -0.765463 1 He s 6 0.765463 2 He s + 4 0.065305 1 He py 9 0.065305 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.322896D-01 Symmetry=a1 + MO Center= 6.9D-28, 2.9D-16, 1.8D-15, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.585942 1 He py 9 -0.585942 2 He py - 1 0.290669 1 He s 6 0.290669 2 He s - 2 -0.121069 1 He s 7 -0.121069 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.188608D-01 Symmetry=a1 - MO Center= 1.2D-22, 3.2D-16, -7.7D-14, r^2= 6.6D-01 + 4 0.585592 1 He py 9 -0.585592 2 He py + 1 0.292032 1 He s 6 0.292032 2 He s + 2 -0.122326 1 He s 7 -0.122326 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.187154D-01 Symmetry=a1 + MO Center= 3.5D-51, -6.8D-18, 2.8D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 9.188608D-01 Symmetry=b1 - MO Center= -1.3D-22, 7.0D-16, -2.0D-31, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 9.187154D-01 Symmetry=b1 + MO Center= -6.9D-28, 1.0D-16, -8.9D-54, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.328401D+00 Symmetry=b2 - MO Center= -3.9D-46, -3.1D-16, -4.3D-14, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.328197D+00 Symmetry=b2 + MO Center= -1.5D-22, 3.0D-17, 2.3D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.328401D+00 Symmetry=a2 - MO Center= -2.9D-26, -5.6D-16, 6.0D-62, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.328197D+00 Symmetry=a2 + MO Center= 1.4D-22, -1.1D-16, 9.1D-31, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.206947D+00 Symmetry=b2 - MO Center= 3.2D-32, 3.5D-17, -9.3D-15, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.207689D+00 Symmetry=b2 + MO Center= 1.2D-23, -2.2D-16, 4.8D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982521 1 He py 9 0.982521 2 He py - 2 -0.688816 1 He s 7 0.688816 2 He s - 1 0.177746 1 He s 6 -0.177746 2 He s - + 4 0.982529 1 He py 9 0.982529 2 He py + 2 -0.688699 1 He s 7 0.688699 2 He s + 1 0.177640 1 He s 6 -0.177640 2 He s + alpha - beta orbital overlaps ----------------------------- @@ -3117,7 +3341,7 @@ XC perdew91 Expectation value of S2: -------------------------- = 0.7515 (Exact = 0.7500) - + center of mass -------------- @@ -3128,26 +3352,26 @@ XC perdew91 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 - - 2 2 0 0 -0.973253 -0.616523 -0.356731 0.000000 + 1 0 0 1 -0.000000 -0.000000 0.000000 0.000000 + + 2 2 0 0 -0.973234 -0.616558 -0.356676 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 0.425926 -3.101715 -1.277583 4.805224 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -0.973253 -0.616523 -0.356731 0.000000 - - + 2 0 2 0 0.425889 -3.101892 -1.277444 4.805224 + 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 + 2 0 0 2 -0.973234 -0.616558 -0.356676 0.000000 + + General Information ------------------- SCF calculation type: DFT @@ -3163,21 +3387,21 @@ XC perdew91 AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: medium @@ -3189,7 +3413,7 @@ XC perdew91 Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3204,7 +3428,7 @@ XC perdew91 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3215,15 +3439,15 @@ XC perdew91 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + XC pbe96 - - + + charge = 1.00 wavefunction = open shell @@ -3235,9 +3459,9 @@ XC perdew91 atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.004299 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.004299 0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 -0.004291 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.004291 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -3246,26 +3470,26 @@ XC perdew91 | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.3s wall: 0.9s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - + + XC b3lyp -------- - + NWChem DFT Module ----------------- - - + + XC b3lyp + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -3274,14 +3498,14 @@ XC perdew91 Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3297,15 +3521,15 @@ XC perdew91 AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -3314,7 +3538,7 @@ XC perdew91 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -3326,7 +3550,7 @@ XC perdew91 Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3341,7 +3565,7 @@ XC perdew91 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3355,249 +3579,293 @@ XC perdew91 XC pbe96 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 b1 7 a1 8 a2 9 b2 10 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 a1 7 b1 8 b2 9 a2 10 b2 - - Time after variat. SCF: 10.0 - + + Time after variat. SCF: 1.2 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52251324 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52251090 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 10.0 + Time prior to 1st pass: 1.2 + + #quartets = 1.560D+02 #integrals = 4.020D+02 #direct = 0.0% #cached =100.0% + + + Integral file = ./he2+.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 58084 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 337750284 + Max. records in memory = 5 Max. recs in file = 309761 - Grid integrated density: 3.000025272733 + Grid integrated density: 2.999774146893 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 6 - Stack Space remaining (MW): 26.21 26211588 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0235205877 -6.85D+00 1.21D-03 3.66D-04 10.1 - 1.54D-03 7.61D-04 - Grid integrated density: 3.000046662405 + d= 0,ls=0.0,diis 1 -5.0235422419 -6.85D+00 1.22D-03 3.71D-04 1.3 + 1.54D-03 7.59D-04 + Grid integrated density: 2.999809604930 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -5.0238356569 -3.15D-04 3.34D-04 1.41D-05 10.3 - 2.44D-04 1.40D-05 - Grid integrated density: 3.000051800421 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -5.0238583821 -3.16D-04 3.34D-04 1.41D-05 1.3 + 2.46D-04 1.42D-05 + Grid integrated density: 2.999817637689 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -5.0238436605 -8.00D-06 3.72D-06 6.71D-09 10.3 - 1.02D-05 3.07D-08 - Grid integrated density: 3.000051985473 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -5.0238437549 -9.44D-08 8.86D-07 1.30D-10 10.4 - 4.56D-07 1.24D-10 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - Total DFT energy = -5.023843754889 - One electron energy = -8.744031108780 - Coulomb energy = 3.560034619475 - Exchange-Corr. energy = -1.664596400065 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -5.0238666968 -8.31D-06 3.49D-06 6.10D-09 1.3 + 1.00D-05 2.94D-08 + Grid integrated density: 2.999817759725 + Requested integration accuracy: 0.10E-05 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -5.0238667050 -8.29D-09 8.85D-07 1.30D-10 1.3 + 4.49D-07 1.17D-10 + + + Total DFT energy = -5.023866705045 + One electron energy = -8.744065838439 + Coulomb energy = 3.560082225209 + Exchange-Corr. energy = -1.664632226297 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000051985473 - - Total iterative time = 0.4s + Numeric. integr. density = 2.999817759725 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.465725D+00 Symmetry=a1 - MO Center= -1.7D-32, -8.1D-16, 3.0D-16, r^2= 5.5D-01 + MO Center= 0.0D+00, -4.5D-18, 4.8D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.465227 1 He s 6 0.465227 2 He s - 2 0.239225 1 He s 7 0.239225 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.202176D+00 Symmetry=b2 - MO Center= -1.1D-34, 7.3D-16, 1.7D-16, r^2= 6.6D-01 + 1 0.465255 1 He s 6 0.465255 2 He s + 2 0.239194 1 He s 7 0.239194 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.202153D+00 Symmetry=b2 + MO Center= -2.9D-37, 3.6D-18, 5.2D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.527572 1 He s 6 -0.527572 2 He s - 2 0.352667 1 He s 7 -0.352667 2 He s - - Vector 3 Occ=0.000000D+00 E= 5.995438D-01 Symmetry=a1 - MO Center= 4.3D-27, -4.9D-15, 4.0D-15, r^2= 1.2D+00 + 1 0.527529 1 He s 6 -0.527529 2 He s + 2 0.352724 1 He s 7 -0.352724 2 He s + + Vector 3 Occ=0.000000D+00 E= 5.997634D-01 Symmetry=a1 + MO Center= -1.7D-26, 5.7D-15, -2.3D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.774578 1 He s 6 0.774578 2 He s - 2 -0.743365 1 He s 7 -0.743365 2 He s - 4 -0.172067 1 He py 9 0.172067 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.151480D-01 Symmetry=b2 - MO Center= -8.3D-29, 4.5D-15, 1.3D-15, r^2= 1.5D+00 + 1 0.774359 1 He s 6 0.774359 2 He s + 2 -0.743299 1 He s 7 -0.743299 2 He s + 4 -0.172552 1 He py 9 0.172552 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.150437D-01 Symmetry=b2 + MO Center= -4.9D-47, -5.6D-15, -6.1D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.169914 1 He s 7 -1.169914 2 He s - 1 -0.746120 1 He s 6 0.746120 2 He s - 4 0.066686 1 He py 9 0.066686 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.201125D-01 Symmetry=a1 - MO Center= 1.6D-32, 1.8D-17, 4.9D-16, r^2= 6.1D-01 + 2 1.169979 1 He s 7 -1.169979 2 He s + 1 -0.746175 1 He s 6 0.746175 2 He s + 4 0.066562 1 He py 9 0.066562 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.198467D-01 Symmetry=a1 + MO Center= -7.9D-27, -3.2D-17, -2.3D-10, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.595479 1 He py 9 -0.595479 2 He py - 1 0.240950 1 He s 6 0.240950 2 He s - 2 -0.094270 1 He s 7 -0.094270 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.986845D-01 Symmetry=b1 - MO Center= -4.3D-27, 3.2D-18, 1.3D-45, r^2= 6.6D-01 + 4 0.595337 1 He py 9 -0.595337 2 He py + 1 0.241600 1 He s 6 0.241600 2 He s + 2 -0.094869 1 He s 7 -0.094869 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.986081D-01 Symmetry=b1 + MO Center= 2.5D-26, 1.9D-17, 4.2D-52, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 7 Occ=0.000000D+00 E= 8.986845D-01 Symmetry=a1 - MO Center= -6.3D-60, 2.1D-17, -4.8D-15, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 8.986081D-01 Symmetry=a1 + MO Center= 1.1D-54, 1.9D-17, 2.1D-09, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 8 Occ=0.000000D+00 E= 1.298493D+00 Symmetry=a2 - MO Center= 8.2D-29, 2.7D-17, 7.9D-71, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.298374D+00 Symmetry=a2 + MO Center= 2.4D-37, -3.8D-18, 2.0D-82, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 9 Occ=0.000000D+00 E= 1.298493D+00 Symmetry=b2 - MO Center= 3.2D-73, 4.7D-19, -1.3D-15, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.298374D+00 Symmetry=b2 + MO Center= 1.2D-36, 0.0D+00, 2.9D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 10 Occ=0.000000D+00 E= 2.186522D+00 Symmetry=b2 - MO Center= 3.0D-36, 4.5D-17, -1.8D-16, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.187084D+00 Symmetry=b2 + MO Center= -1.5D-52, -2.8D-16, -2.0D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982372 1 He py 9 0.982372 2 He py - 2 -0.693354 1 He s 7 0.693354 2 He s - 1 0.173742 1 He s 6 -0.173742 2 He s - - + 4 0.982380 1 He py 9 0.982380 2 He py + 2 -0.693216 1 He s 7 0.693216 2 He s + 1 0.173635 1 He s 6 -0.173635 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.303350D+00 Symmetry=a1 - MO Center= -2.2D-32, 1.5D-16, 1.3D-15, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.303352D+00 Symmetry=a1 + MO Center= -1.4D-32, 2.5D-16, -2.6D-09, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.421558 1 He s 6 0.421558 2 He s - 2 0.275391 1 He s 7 0.275391 2 He s - 4 -0.034431 1 He py 9 0.034431 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.255500D-01 Symmetry=b2 - MO Center= -9.7D-32, -3.2D-16, 8.4D-16, r^2= 7.1D-01 + 1 0.421603 1 He s 6 0.421603 2 He s + 2 0.275347 1 He s 7 0.275347 2 He s + 4 -0.034453 1 He py 9 0.034453 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.255834D-01 Symmetry=b2 + MO Center= 1.0D-27, -3.7D-16, -2.3D-09, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.483658 1 He s 6 -0.483658 2 He s - 2 0.423669 1 He s 7 -0.423669 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.870462D-01 Symmetry=a1 - MO Center= 9.1D-28, -2.0D-15, 1.0D-14, r^2= 1.2D+00 + 1 0.483582 1 He s 6 -0.483582 2 He s + 2 0.423766 1 He s 7 -0.423766 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.872200D-01 Symmetry=a1 + MO Center= -1.1D-24, 9.5D-15, 4.8D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.768709 1 He s 6 0.768709 2 He s - 2 -0.721378 1 He s 7 -0.721378 2 He s - 4 -0.225258 1 He py 9 0.225258 2 He py - - Vector 4 Occ=0.000000D+00 E= 7.077634D-01 Symmetry=b2 - MO Center= -2.0D-28, 2.3D-15, 3.2D-15, r^2= 1.4D+00 + 1 0.768192 1 He s 6 0.768192 2 He s + 2 -0.721169 1 He s 7 -0.721169 2 He s + 4 -0.226123 1 He py 9 0.226123 2 He py + + Vector 4 Occ=0.000000D+00 E= 7.075401D-01 Symmetry=b2 + MO Center= -7.8D-23, -9.4D-15, 1.3D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.151902 1 He s 7 -1.151902 2 He s - 1 -0.775122 1 He s 6 0.775122 2 He s - 4 0.061043 1 He py 9 0.061043 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.934529D-01 Symmetry=a1 - MO Center= 5.3D-33, 2.1D-16, 2.4D-15, r^2= 6.1D-01 + 2 1.151887 1 He s 7 -1.151887 2 He s + 1 -0.775182 1 He s 6 0.775182 2 He s + 4 0.060999 1 He py 9 0.060999 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.932125D-01 Symmetry=a1 + MO Center= -4.8D-26, -1.6D-16, -1.8D-09, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.576850 1 He py 9 -0.576850 2 He py - 1 0.325330 1 He s 6 0.325330 2 He s - 2 -0.149935 1 He s 7 -0.149935 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.676607D-01 Symmetry=a1 - MO Center= -2.6D-45, 2.1D-17, -1.4D-14, r^2= 6.6D-01 + 4 0.576511 1 He py 9 -0.576511 2 He py + 1 0.326491 1 He s 6 0.326491 2 He s + 2 -0.151016 1 He s 7 -0.151016 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.675524D-01 Symmetry=a1 + MO Center= 3.9D-42, -1.5D-17, -4.4D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 9.676607D-01 Symmetry=b1 - MO Center= -9.1D-28, 8.4D-17, 2.0D-46, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 9.675524D-01 Symmetry=b1 + MO Center= 1.2D-24, 1.9D-17, -2.7D-41, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.382411D+00 Symmetry=b2 - MO Center= 6.7D-69, 4.7D-19, -3.5D-15, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.382276D+00 Symmetry=b2 + MO Center= -1.1D-55, 1.8D-17, -1.5D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.382411D+00 Symmetry=a2 - MO Center= 2.0D-28, -8.4D-17, 1.4D-69, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.382276D+00 Symmetry=a2 + MO Center= 7.8D-23, 0.0D+00, 8.8D-53, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.266722D+00 Symmetry=b2 - MO Center= 1.8D-35, -1.7D-17, -5.2D-16, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.267315D+00 Symmetry=b2 + MO Center= -1.5D-36, 2.2D-16, 1.1D-09, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982797 1 He py 9 0.982797 2 He py - 2 -0.683696 1 He s 7 0.683696 2 He s - 1 0.174565 1 He s 6 -0.174565 2 He s - + 4 0.982799 1 He py 9 0.982799 2 He py + 2 -0.683661 1 He s 7 0.683661 2 He s + 1 0.174513 1 He s 6 -0.174513 2 He s + alpha - beta orbital overlaps ----------------------------- @@ -3612,7 +3880,7 @@ XC pbe96 Expectation value of S2: -------------------------- = 0.7532 (Exact = 0.7500) - + center of mass -------------- @@ -3623,26 +3891,29 @@ XC pbe96 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -0.974837 -0.608897 -0.365940 0.000000 + 1 0 0 1 0.000000 -0.000000 0.000000 0.000000 + + 2 2 0 0 -0.974789 -0.608900 -0.365889 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 0.434580 -3.093222 -1.277422 4.805224 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -0.974837 -0.608897 -0.365940 0.000000 + 2 0 2 0 0.434622 -3.093276 -1.277327 4.805224 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -0.974789 -0.608900 -0.365889 0.000000 + + Parallel integral file used 2 records with 0 large values + General Information ------------------- SCF calculation type: DFT @@ -3658,15 +3929,15 @@ XC pbe96 AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -3675,7 +3946,7 @@ XC pbe96 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -3687,7 +3958,7 @@ XC pbe96 Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3702,7 +3973,7 @@ XC pbe96 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3713,15 +3984,15 @@ XC pbe96 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + XC b3lyp - - + + charge = 1.00 wavefunction = open shell @@ -3733,37 +4004,37 @@ XC pbe96 atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 0.002728 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 -0.002728 0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 0.002703 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 -0.002703 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.3s wall: 0.8s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - + + XC BOP ------ - + NWChem DFT Module ----------------- - - + + XC BOP + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -3772,14 +4043,14 @@ XC pbe96 Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3795,21 +4066,21 @@ XC pbe96 AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- BOP Method XC Functional Becke 1988 Exchange Functional 1.000 OP_Becke88 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -3821,7 +4092,7 @@ XC pbe96 Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3836,7 +4107,7 @@ XC pbe96 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3850,244 +4121,276 @@ XC pbe96 XC b3lyp - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 b1 7 a1 8 a2 9 b2 10 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 a1 7 b1 8 b2 9 a2 10 b2 - - Time after variat. SCF: 11.2 - + + Time after variat. SCF: 1.4 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52251324 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52251090 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 11.2 - Grid integrated density: 3.000051974675 + Time prior to 1st pass: 1.4 + Grid integrated density: 2.999817785046 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.21 26212270 - Stack Space remaining (MW): 26.21 26211588 + Heap Space remaining (MW): 26.21 26212268 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0302011704 -6.85D+00 6.14D-04 8.80D-05 11.4 - 2.13D-03 1.49D-03 - Grid integrated density: 3.000040672523 + d= 0,ls=0.0,diis 1 -5.0302429240 -6.85D+00 6.03D-04 8.70D-05 1.4 + 2.13D-03 1.48D-03 + Grid integrated density: 2.999800618545 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -5.0305936147 -3.92D-04 4.46D-04 3.03D-05 11.5 - 3.19D-05 1.06D-06 - Grid integrated density: 3.000036660487 + d= 0,ls=0.0,diis 2 -5.0306337361 -3.91D-04 4.45D-04 3.01D-05 1.4 + 3.18D-05 1.06D-06 + Grid integrated density: 2.999795038988 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -5.0306014482 -7.83D-06 1.94D-05 1.35D-07 11.9 - 4.60D-05 6.08D-07 - Grid integrated density: 3.000036512777 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -5.0306017695 -3.21D-07 1.87D-06 1.02D-09 12.0 - 7.51D-07 5.71D-10 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - Total DFT energy = -5.030601769494 - One electron energy = -8.750137936566 - Coulomb energy = 3.572014801323 - Exchange-Corr. energy = -1.677227768732 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -5.0306413117 -7.58D-06 1.94D-05 1.35D-07 1.4 + 4.59D-05 6.05D-07 + Grid integrated density: 2.999794590428 + Requested integration accuracy: 0.10E-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -5.0306414908 -1.79D-07 1.86D-06 1.01D-09 1.4 + 7.50D-07 5.69D-10 + + + Total DFT energy = -5.030641490799 + One electron energy = -8.750144087050 + Coulomb energy = 3.571994394687 + Exchange-Corr. energy = -1.677240932919 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000036512777 - - Total iterative time = 0.7s + Numeric. integr. density = 2.999794590428 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.364618D+00 Symmetry=a1 - MO Center= 0.0D+00, 7.1D-18, 1.2D-13, r^2= 5.5D-01 + + Vector 1 Occ=1.000000D+00 E=-1.364642D+00 Symmetry=a1 + MO Center= 4.1D-33, -1.3D-15, -7.2D-14, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.464806 1 He s 6 0.464806 2 He s - 2 0.239303 1 He s 7 0.239303 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.109200D+00 Symmetry=b2 - MO Center= -8.4D-31, 2.2D-17, 1.2D-13, r^2= 6.6D-01 + 1 0.464825 1 He s 6 0.464825 2 He s + 2 0.239280 1 He s 7 0.239280 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.109210D+00 Symmetry=b2 + MO Center= -6.9D-56, 1.0D-15, -6.4D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.527808 1 He s 6 -0.527808 2 He s - 2 0.351842 1 He s 7 -0.351842 2 He s - - Vector 3 Occ=0.000000D+00 E= 5.622326D-01 Symmetry=a1 - MO Center= 4.6D-27, -9.1D-15, -2.0D-13, r^2= 1.2D+00 + 1 0.527733 1 He s 6 -0.527733 2 He s + 2 0.351949 1 He s 7 -0.351949 2 He s + + Vector 3 Occ=0.000000D+00 E= 5.622958D-01 Symmetry=a1 + MO Center= -3.6D-27, 3.7D-15, -5.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.773505 1 He s 6 0.773505 2 He s - 2 -0.743027 1 He s 7 -0.743027 2 He s - 4 -0.174463 1 He py 9 0.174463 2 He py - - Vector 4 Occ=0.000000D+00 E= 5.789551D-01 Symmetry=b2 - MO Center= -2.9D-26, 9.2D-15, -5.5D-14, r^2= 1.5D+00 + 1 0.773244 1 He s 6 0.773244 2 He s + 2 -0.742940 1 He s 7 -0.742940 2 He s + 4 -0.175052 1 He py 9 0.175052 2 He py + + Vector 4 Occ=0.000000D+00 E= 5.786066D-01 Symmetry=b2 + MO Center= -1.7D-26, -3.5D-15, -1.9D-14, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.166287 1 He s 7 -1.166287 2 He s - 1 -0.745167 1 He s 6 0.745167 2 He s - 4 0.071834 1 He py 9 0.071834 2 He py - - Vector 5 Occ=0.000000D+00 E= 7.696560D-01 Symmetry=a1 - MO Center= 6.5D-27, -2.0D-17, -7.9D-14, r^2= 6.1D-01 + 2 1.166389 1 He s 7 -1.166389 2 He s + 1 -0.745258 1 He s 6 0.745258 2 He s + 4 0.071636 1 He py 9 0.071636 2 He py + + Vector 5 Occ=0.000000D+00 E= 7.693530D-01 Symmetry=a1 + MO Center= 7.0D-28, -3.0D-17, -6.7D-16, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.594726 1 He py 9 -0.594726 2 He py - 1 0.245172 1 He s 6 0.245172 2 He s - 2 -0.096703 1 He s 7 -0.096703 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.463439D-01 Symmetry=a1 - MO Center= -2.3D-46, -8.7D-18, 1.6D-13, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 8.463439D-01 Symmetry=b1 - MO Center= -1.1D-26, -3.6D-16, -4.6D-37, r^2= 6.6D-01 + 4 0.594552 1 He py 9 -0.594552 2 He py + 1 0.245957 1 He s 6 0.245957 2 He s + 2 -0.097431 1 He s 7 -0.097431 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.462819D-01 Symmetry=b1 + MO Center= 5.1D-23, -9.2D-17, 2.0D-32, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.241612D+00 Symmetry=b2 - MO Center= 3.6D-47, 4.7D-19, -6.3D-14, r^2= 7.2D-01 + + Vector 7 Occ=0.000000D+00 E= 8.462819D-01 Symmetry=a1 + MO Center= -5.1D-23, 1.9D-17, 1.3D-13, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.241612D+00 Symmetry=a2 - MO Center= 2.9D-26, 3.9D-16, 2.5D-62, r^2= 7.2D-01 + 5 0.677136 1 He pz 10 0.677136 2 He pz + + Vector 8 Occ=0.000000D+00 E= 1.241503D+00 Symmetry=a2 + MO Center= 1.7D-26, -3.8D-18, 4.8D-62, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.125244D+00 Symmetry=b2 - MO Center= -2.9D-33, -6.4D-17, -2.6D-15, r^2= 8.3D-01 + + Vector 9 Occ=0.000000D+00 E= 1.241503D+00 Symmetry=b2 + MO Center= -2.1D-50, 0.0D+00, 7.1D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.981994 1 He py 9 0.981994 2 He py - 2 -0.699854 1 He s 7 0.699854 2 He s - 1 0.177080 1 He s 6 -0.177080 2 He s - - + 5 0.741445 1 He pz 10 -0.741445 2 He pz + + Vector 10 Occ=0.000000D+00 E= 2.125873D+00 Symmetry=b2 + MO Center= 1.9D-34, -1.1D-16, 1.2D-14, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.982008 1 He py 9 0.982008 2 He py + 2 -0.699630 1 He s 7 0.699630 2 He s + 1 0.176918 1 He s 6 -0.176918 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.257046D+00 Symmetry=a1 - MO Center= -3.6D-32, -1.8D-16, -4.6D-13, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.257078D+00 Symmetry=a1 + MO Center= -1.2D-32, 7.4D-17, 1.9D-13, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.432584 1 He s 6 0.432584 2 He s - 2 0.266495 1 He s 7 0.266495 2 He s - 4 -0.031101 1 He py 9 0.031101 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.767870D-01 Symmetry=b2 - MO Center= 1.7D-30, 3.1D-16, -4.1D-13, r^2= 6.9D-01 + 1 0.432612 1 He s 6 0.432612 2 He s + 2 0.266462 1 He s 7 0.266462 2 He s + 4 -0.031140 1 He py 9 0.031140 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.768090D-01 Symmetry=b2 + MO Center= 7.0D-30, -2.8D-17, 1.7D-13, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.498548 1 He s 6 -0.498548 2 He s - 2 0.400351 1 He s 7 -0.400351 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.413358D-01 Symmetry=a1 - MO Center= -7.4D-27, 1.2D-14, -4.4D-13, r^2= 1.2D+00 + 1 0.498467 1 He s 6 -0.498467 2 He s + 2 0.400466 1 He s 7 -0.400466 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.413694D-01 Symmetry=a1 + MO Center= 1.2D-36, 8.0D-17, 7.0D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.773354 1 He s 6 0.773354 2 He s - 2 -0.728294 1 He s 7 -0.728294 2 He s - 4 -0.208020 1 He py 9 0.208020 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.614775D-01 Symmetry=b2 - MO Center= -3.5D-29, -1.2D-14, -1.1D-13, r^2= 1.4D+00 + 1 0.772967 1 He s 6 0.772967 2 He s + 2 -0.728149 1 He s 7 -0.728149 2 He s + 4 -0.208725 1 He py 9 0.208725 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.611440D-01 Symmetry=b2 + MO Center= -1.4D-25, 1.4D-16, 8.6D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.155195 1 He s 7 -1.155195 2 He s - 1 -0.764752 1 He s 6 0.764752 2 He s - 4 0.067546 1 He py 9 0.067546 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.272682D-01 Symmetry=a1 - MO Center= 1.3D-27, 1.2D-16, -3.2D-14, r^2= 6.1D-01 + 2 1.155305 1 He s 7 -1.155305 2 He s + 1 -0.764846 1 He s 6 0.764846 2 He s + 4 0.067325 1 He py 9 0.067325 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.269808D-01 Symmetry=a1 + MO Center= 6.4D-28, -6.4D-17, 6.7D-15, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.583476 1 He py 9 -0.583476 2 He py - 1 0.298763 1 He s 6 0.298763 2 He s - 2 -0.131433 1 He s 7 -0.131433 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.076800D-01 Symmetry=b1 - MO Center= 8.8D-25, -1.1D-15, -1.1D-34, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 7 Occ=0.000000D+00 E= 9.076800D-01 Symmetry=a1 - MO Center= -8.7D-25, 1.0D-16, 9.3D-13, r^2= 6.6D-01 + 4 0.583221 1 He py 9 -0.583221 2 He py + 1 0.299721 1 He s 6 0.299721 2 He s + 2 -0.132303 1 He s 7 -0.132303 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.076200D-01 Symmetry=a1 + MO Center= -2.4D-21, -3.7D-17, -2.7D-13, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 8 Occ=0.000000D+00 E= 1.314175D+00 Symmetry=a2 - MO Center= 3.6D-29, 1.2D-15, -1.0D-62, r^2= 7.2D-01 + + Vector 7 Occ=0.000000D+00 E= 9.076200D-01 Symmetry=b1 + MO Center= 2.4D-21, 7.8D-17, -2.2D-29, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 9 Occ=0.000000D+00 E= 1.314175D+00 Symmetry=b2 - MO Center= 3.9D-39, -2.0D-16, 4.4D-13, r^2= 7.2D-01 + 3 0.677136 1 He px 8 0.677136 2 He px + + Vector 8 Occ=0.000000D+00 E= 1.314062D+00 Symmetry=b2 + MO Center= -6.8D-50, -3.8D-18, -1.5D-13, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 10 Occ=0.000000D+00 E= 2.197275D+00 Symmetry=b2 - MO Center= 5.9D-35, 7.0D-17, 7.9D-14, r^2= 8.3D-01 + + Vector 9 Occ=0.000000D+00 E= 1.314062D+00 Symmetry=a2 + MO Center= 1.4D-25, -1.7D-16, -1.4D-60, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982363 1 He py 9 0.982363 2 He py - 2 -0.692141 1 He s 7 0.692141 2 He s - 1 0.178375 1 He s 6 -0.178375 2 He s - + 3 0.741445 1 He px 8 -0.741445 2 He px + + Vector 10 Occ=0.000000D+00 E= 2.197938D+00 Symmetry=b2 + MO Center= -9.6D-35, -1.1D-16, -3.1D-14, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.982377 1 He py 9 0.982377 2 He py + 2 -0.691890 1 He s 7 0.691890 2 He s + 1 0.178195 1 He s 6 -0.178195 2 He s + alpha - beta orbital overlaps ----------------------------- @@ -4102,7 +4405,7 @@ XC b3lyp Expectation value of S2: -------------------------- = 0.7517 (Exact = 0.7500) - + center of mass -------------- @@ -4113,26 +4416,26 @@ XC b3lyp 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 -0.000000 0.000000 0.000000 - - 2 2 0 0 -0.963954 -0.608679 -0.355275 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 + + 2 2 0 0 -0.963958 -0.608720 -0.355238 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 0.430674 -3.089917 -1.284633 4.805224 - 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 - 2 0 0 2 -0.963954 -0.608679 -0.355275 0.000000 - - + 2 0 2 0 0.430681 -3.090059 -1.284484 4.805224 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -0.963958 -0.608720 -0.355238 0.000000 + + General Information ------------------- SCF calculation type: DFT @@ -4148,21 +4451,21 @@ XC b3lyp AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- BOP Method XC Functional Becke 1988 Exchange Functional 1.000 OP_Becke88 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -4174,7 +4477,7 @@ XC b3lyp Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4189,7 +4492,7 @@ XC b3lyp dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4200,15 +4503,15 @@ XC b3lyp int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + XC BOP - - + + charge = 1.00 wavefunction = open shell @@ -4220,9 +4523,9 @@ XC b3lyp atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.007527 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.007527 0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 -0.007554 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.007554 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -4231,13 +4534,13 @@ XC b3lyp | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.6s wall: 1.6s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -4253,16 +4556,16 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 29 62 current total bytes 0 0 - maximum total bytes 268846008 22510264 - maximum total K-bytes 268847 22511 - maximum total M-bytes 269 23 - - + maximum total bytes 270517384 22510312 + maximum total K-bytes 270518 22511 + maximum total M-bytes 271 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -4288,15 +4591,15 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, - H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, @@ -4311,4 +4614,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 4.3s wall: 12.2s + Total times cpu: 1.5s wall: 1.5s From cbe7f143421f58a05f61d7f0c330d29552f00610 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 6 Jan 2023 20:53:44 -0800 Subject: [PATCH 118/134] URL change for dftd3 --- src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh b/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh index 2b5126db16..86fe314df6 100755 --- a/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh +++ b/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh @@ -22,7 +22,8 @@ if [[ ! -x "$(command -v patch)" ]]; then do_exit fi fi -URL1="https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/" +#URL1="https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/" +URL1="https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/" URL2="https://web.archive.org/web/20210527062154if_/https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/" declare -a urls=("$URL1" "$URL1" "$URL1" "$URL2" "$URL2") TGZ=dftd3.tgz @@ -47,7 +48,7 @@ else echo chchc ${COM1} ${urls[$tries]}/"$TGZ" ${COM2} tries=1 ; until [ "$tries" -ge 5 ] ; do ${COM1} ${urls[$tries]}/"$TGZ" ${COM2} && break - tries=$((tries+1)) ; echo attempt no. $tries ; sleep 5 ; done + tries=$((tries+1)) ; echo attempt no. $tries ; sleep 9 ; done fi if [[ ! -f "$TGZ" ]]; then echo "download failed" From 326500aa460b48e812a2e203249480654a4ae10d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= Date: Fri, 13 Jan 2023 14:34:55 -0800 Subject: [PATCH 119/134] update [ci skip] --- release.notes.7.2.0 | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/release.notes.7.2.0 b/release.notes.7.2.0 index 57638b56ea..977f589b4e 100644 --- a/release.notes.7.2.0 +++ b/release.notes.7.2.0 @@ -20,11 +20,14 @@ Interfaces: * Libxc * tblite -env. variable USE_HWOPT: when USE_HWOPT=n all hardware (non-dynamic) optimizations are not used (e.g. gcc -march=native) +Compilation: +Added the enviroment variable USE_HWOPT: when USE_HWOPT=n all hardware (non-dynamic) optimizations are not used (e.g. gcc -march=native) -COSMO updates +Solavation module: +* COSMO updates Gaussian DFT module: +* New functionality: exact two-component relativistic Hamiltonian (X2C) * New functionality: Auxiliary Density Functional Theory (ADFT) XC method * New functionality: Resolution of Identity Time-Dependft DFT (RITDFT) * New DFT XC functionals From fcbb5cac7c659ecc01d1243a1a89a6583c42e395 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= Date: Fri, 13 Jan 2023 14:36:32 -0800 Subject: [PATCH 120/134] update [ci skip] --- release.notes.7.2.0 | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/release.notes.7.2.0 b/release.notes.7.2.0 index 977f589b4e..d92ce4876b 100644 --- a/release.notes.7.2.0 +++ b/release.notes.7.2.0 @@ -3,8 +3,8 @@ NWChem Version 7.2.0 Release Notes NWChem is now available on Github at https://github.com/nwchemgit/nwchem -New User Manual wiki pages at -https://github.com/nwchemgit/nwchem/wiki +Documentation available from the NWChem website at +https://nwchemgit.github.io NWChem 7.2.0 is released as open-source under the ECL 2.0 license. From eab2c622f2133d1d3f63895278be734d28ca06f0 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 9 Jan 2023 11:17:05 -0800 Subject: [PATCH 121/134] improved check on patch command --- src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh | 23 +++++++++++++++++++---- 1 file changed, 19 insertions(+), 4 deletions(-) diff --git a/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh b/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh index 86fe314df6..24cc967b75 100755 --- a/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh +++ b/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh @@ -5,14 +5,24 @@ do_exit(){ echo ' ' exit 1 } -rm -f dftd3.f nwpwxc_vdw3a.F -export PATH=`pwd`:$PATH +check_patch(){ if [[ ! -x "$(command -v patch)" ]]; then #try to download busybox for x86_64 linux - if [[ $(uname -s) == "Linux" ]] && [[ $(uname -m) == "x86_64" ]] ; then + if [[ $(uname -s) == "Linux" ]] ; then echo "patch command missing" echo "downloading busybox to use patch command" - wget https://www.busybox.net/downloads/binaries/1.31.0-defconfig-multiarch-musl/busybox-x86_64 -O patch + if [[ $(uname -m) == "x86_64" ]] ; then + barch=x86_64 + elif [[ $(uname -m) == "aarch64" ]] ; then + barch=armv8l + elif [[ $(uname -m) == "ppc64" ]] ; then + barch=powerpc64 + elif [[ $(echo armv6l| awk ' /arm*/ { print "arm"}') == "arm" ]] ; then + barch=armv5l + else + do_exit + fi + wget https://www.busybox.net/downloads/binaries/1.31.0-defconfig-multiarch-musl/busybox-$barch -O patch if [ "$?" != 0 ]; then do_exit else @@ -22,6 +32,11 @@ if [[ ! -x "$(command -v patch)" ]]; then do_exit fi fi +} + +check_patch +rm -f dftd3.f nwpwxc_vdw3a.F +export PATH=`pwd`:$PATH #URL1="https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/" URL1="https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/" URL2="https://web.archive.org/web/20210527062154if_/https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/" From 4e0747abb40743b76cc46a594e322097e49dfff3 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 9 Jan 2023 14:15:22 -0800 Subject: [PATCH 122/134] fix error termination --- src/config/makefile.h | 56 +++++++++++++++++++++++++------------------ 1 file changed, 33 insertions(+), 23 deletions(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index ebaf6ff672..291a6512db 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -3524,40 +3524,43 @@ ifdef USE_MPI NWLIBMPI += $(shell /usr/local/bin/pkg-config --libs-only-L hwloc 2> /dev/null) else ifdef FORCE_MPI_ENV ifndef MPI_INCLUDE - errormpi1: - $(error ) - $(error FORCE_MPI_ENV set but MPI_INCLUDE not set) - $(error ) + errormpi1: + $(info ) + $(info FORCE_MPI_ENV set but MPI_INCLUDE not set) + $(info ) + $(error ) else - NWMPI_INCLUDE = $(MPI_INCLUDE) - endif + NWMPI_INCLUDE = $(MPI_INCLUDE) + endif ifndef MPI_LIB - errormpi2: - $(error ) - $(error FORCE_MPI_ENV set but MPI_LIB not set) - $(error ) + errormpi2: + $(info ) + $(info FORCE_MPI_ENV set but MPI_LIB not set) + $(info ) + $(error ) else - NWMPI_LIB = $(MPI_LIB) + NWMPI_LIB = $(MPI_LIB) endif ifndef LIBMPI - errormpi3: - $(error ) - $(error FORCE_MPI_ENV set but LIBMPI not set) - $(error ) + errormpi3: + $(info ) + $(info FORCE_MPI_ENV set but LIBMPI not set) + $(info ) + $(error ) else - NWLIBMPI = $(LIBMPI) + NWLIBMPI = $(LIBMPI) endif - else + else ifeq ($(shell pwd), $(NWCHEM_TOP)/src) ifndef FORCE_MPI_ENV ifdef LIBMPI -$(info ***warning LIBMPI ignored since FORCE_MPI_ENV not set***) + $(info ***warning LIBMPI ignored since FORCE_MPI_ENV not set***) endif ifdef MPI_LIB -$(info ***warning MPI_LIB ignored since FORCE_MPI_ENV not set***) + $(info ***warning MPI_LIB ignored since FORCE_MPI_ENV not set***) endif ifdef MPI_INCLUDE -$(info ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set***) + $(info ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set***) endif endif endif @@ -3565,9 +3568,10 @@ $(info ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set***) MPIF90YN = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include) ifeq ($(MPIF90YN),mpif90notfound) errormpif90: - $(error ) - $(error mpif90 not found. Please add its location to PATH) - $(error e.g. export PATH=/usr/local/bin:/usr/lib64/openmpi/bin:...) + $(info ) + $(info mpif90 not found. Please add its location to PATH) + $(info e.g. export PATH=/usr/local/bin:/usr/lib64/openmpi/bin:...) + $(info ) $(error ) endif NWMPI_INCLUDE = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include) @@ -3587,6 +3591,12 @@ $(info ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set***) CORE_LIBS += $(NWLIBMPI) endif else + errornousempi: + $(info ) + $(info please set the env. variable USE_MPI) + $(info and provide a working MPI installation) + $(info ) + $(error ) ifdef OLD_GA CORE_LIBS += -ltcgmsg else From 0582c31d1fdf1c1b6fd8acf984c68ccac1de7680 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 12 Jan 2023 19:30:50 -0800 Subject: [PATCH 123/134] libxc 6.1.0 --- src/libext/libxc/build_libxc.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/libext/libxc/build_libxc.sh b/src/libext/libxc/build_libxc.sh index e305a3af71..9ea3badf2c 100755 --- a/src/libext/libxc/build_libxc.sh +++ b/src/libext/libxc/build_libxc.sh @@ -8,7 +8,7 @@ check_tgz() { echo $myexit } if [ $# -eq 0 ]; then - VERSION=6.0.0 + VERSION=6.1.0 else VERSION=$1 fi From 51636ad6207df890e0f1507e930be222bc01acba Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 9 Jan 2023 15:13:12 -0800 Subject: [PATCH 124/134] exit 1 when mpif90 is not present --- travis/build_env.sh | 3 +++ 1 file changed, 3 insertions(+) diff --git a/travis/build_env.sh b/travis/build_env.sh index 6bab777971..6200791c3d 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -148,6 +148,9 @@ fi if [[ "$MPI_IMPL" != "intel" ]]; then sudo apt-get -y install "$mpi_libdev" "$mpi_bin" fi + # check for mpif90 command and exit if not present + if [[ ! $(command -v mpif90) ]]; then echo "mpif90 not present"; exit 1; fi + echo "mpif90 -show output is " `mpif90 -show` || true echo "which mpif90 output is " `which mpif90` || true if [[ "$FC" == "gfortran-11" ]] || [[ "$CC" == "gcc-11" ]]; then From 51b5685c58d9f281cb7efe1397f9371db30b9c76 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 9 Jan 2023 15:27:40 -0800 Subject: [PATCH 125/134] indentation --- travis/build_env.sh | 286 ++++++++++++++++++++++---------------------- 1 file changed, 141 insertions(+), 145 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 6200791c3d..325c2a6a54 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -90,155 +90,151 @@ echo DISTR is "$DISTR" # HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew install scalapack # fi fi - if [[ "$os" == "Linux" ]]; then - if [[ "$DISTR" == "fedora" ]] || [[ "$DISTR" == "centos" ]] ; then - env - rpminst=dnf - if [[ "$DISTR" == "centos" ]] ; then - rpminst=yum - fi - if [[ "$HOSTNAME" != "fedoraqemuwe40672" ]]; then - sudo $rpminst update; sudo $rpminst -y install perl perl python3-devel time patch cmake gcc-gfortran unzip which make tar bzip2 openssh-clients rsync - sudo $rpminst -y install openblas-serial64 || true - # module load mpi - if [[ "$MPI_IMPL" == "openmpi" ]]; then - sudo $rpminst -y install openmpi-devel - elif [[ "$MPI_IMPL" == "mpich" ]]; then - sudo $rpminst -y install mpich mpich-devel - else - echo ready only for openmpi - exit 1 - fi - fi - export PATH=/usr/lib64/"$MPI_IMPL"/bin:$PATH - export LD_LIBRARY_PATH=/usr/lib64/"$MPI_IMPL"/lib:$LD_LIBRARY_PATH - which mpif90 - mpif90 -show - else - if [[ "$MPI_IMPL" == "openmpi" ]]; then - mpi_bin="openmpi-bin" ; mpi_libdev="libopenmpi-dev" scalapack_libdev="libscalapack-openmpi-dev" - fi - if [[ "$MPI_IMPL" == "mpich" ]]; then - mpi_bin="mpich" ; mpi_libdev="libmpich-dev" scalapack_libdev="libscalapack-mpich-dev" - fi - if [[ "$MPI_IMPL" == "intel" || "$FC" == "ifort" || "$FC" == "ifx" ]]; then - export APT_KEY_DONT_WARN_ON_DANGEROUS_USAGE=1 - export TERM=dumb - rm -f l_Base*sh l_HP*sh - tries=0 ; until [ "$tries" -ge 10 ] ; do \ - dir_base="19079" - dir_hpc="19084" - base="l_BaseKit_p_2023.0.0.25537_offline" - hpc="l_HPCKit_p_2023.0.0.25400_offline" - wget -nv https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".sh \ - && wget -nv https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".sh \ - && break ;\ - tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done - - if [[ "$MPI_IMPL" == "intel" ]]; then - mpi_bin=" " ; mpi_libdev=" " scalapack_libdev=" " +if [[ "$os" == "Linux" ]]; then + if [[ "$DISTR" == "fedora" ]] || [[ "$DISTR" == "centos" ]] ; then + env + rpminst=dnf + if [[ "$DISTR" == "centos" ]] ; then + rpminst=yum fi - fi - if [[ "$GITHUB_WORKFLOW" != "NWChem_CI_selfhosted" ]]; then - sudo apt-get update - sudo apt-get -y install software-properties-common - sudo add-apt-repository universe && sudo apt-get update -# sudo apt-get -y install gfortran python3-dev python-dev cmake "$mpi_libdev" "$mpi_bin" "$scalapack_libdev" make perl libopenblas-dev python3 rsync - sudo apt-get -y install gfortran python3-dev make perl python3 rsync - if [[ "$MPI_IMPL" != "intel" ]]; then - sudo apt-get -y install "$mpi_libdev" "$mpi_bin" - fi - # check for mpif90 command and exit if not present - if [[ ! $(command -v mpif90) ]]; then echo "mpif90 not present"; exit 1; fi - - echo "mpif90 -show output is " `mpif90 -show` || true - echo "which mpif90 output is " `which mpif90` || true - if [[ "$FC" == "gfortran-11" ]] || [[ "$CC" == "gcc-11" ]]; then - sudo add-apt-repository -y ppa:ubuntu-toolchain-r/test - sudo apt-get -y install gcc-11 gfortran-11 g++-11 - fi - fi - if [[ "$USE_LIBXC" == "-1" ]]; then - sudo apt-get -y install libxc-dev - fi - if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]]; then - sh ./"$base".sh -a -c -s --action remove --install-dir $IONEAPI_ROOT --eula accept - sh ./"$hpc".sh -a -c -s --action remove --install-dir $IONEAPI_ROOT --eula accept - - sh ./"$base".sh -a -c -s --action install --components intel.oneapi.lin.mkl.devel --install-dir $IONEAPI_ROOT --eula accept - intel_components="intel.oneapi.lin.ifort-compiler:intel.oneapi.lin.dpcpp-cpp-compiler-pro" - if [[ "$MPI_IMPL" == "intel" ]]; then - intel_components+=":intel.oneapi.lin.mpi.devel" + if [[ "$HOSTNAME" != "fedoraqemuwe40672" ]]; then + sudo $rpminst update; sudo $rpminst -y install perl perl python3-devel time patch cmake gcc-gfortran unzip which make tar bzip2 openssh-clients rsync + sudo $rpminst -y install openblas-serial64 || true + # module load mpi + if [[ "$MPI_IMPL" == "openmpi" ]]; then + sudo $rpminst -y install openmpi-devel + elif [[ "$MPI_IMPL" == "mpich" ]]; then + sudo $rpminst -y install mpich mpich-devel + else + echo ready only for openmpi + exit 1 + fi fi - sh ./"$hpc".sh -a -c -s --action install \ - --components "$intel_components" \ - --install-dir $IONEAPI_ROOT --eula accept - rm -f ./"$hpc".sh ./"$base".sh - if [[ "$?" != 0 ]]; then - echo "apt-get install failed: exit code " "${?}" - exit 1 + export PATH=/usr/lib64/"$MPI_IMPL"/bin:$PATH + export LD_LIBRARY_PATH=/usr/lib64/"$MPI_IMPL"/lib:$LD_LIBRARY_PATH + which mpif90 + mpif90 -show + else + if [[ "$MPI_IMPL" == "openmpi" ]]; then + mpi_bin="openmpi-bin" ; mpi_libdev="libopenmpi-dev" scalapack_libdev="libscalapack-openmpi-dev" fi - source "$IONEAPI_ROOT"/setvars.sh || true - export I_MPI_F90="$FC" - "$FC" -V - icc -V - - fi - if [[ "$FC" == "flang" ]]; then - if [[ "USE_AOMP" == "Y" ]]; then - aomp_major=14 - aomp_minor=0-3 - wget -nv https://github.com/ROCm-Developer-Tools/aomp/releases/download/rel_"$aomp_major"."$aomp_minor"/aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb - sudo dpkg -i aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb - export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH - export LD_LIBRARY_PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/lib:$LD_LIBRARY_PATH - ls -lrt /usr/lib | grep aomp ||true - else - aocc_version=4.0.0 - aocc_dir=aocc-compiler-${aocc_version} - curl -sS -LJO https://developer.amd.com/wordpress/media/files/${aocc_dir}.tar - tar xf ${aocc_dir}.tar - ./${aocc_dir}/install.sh - source setenv_AOCC.sh - pwd + if [[ "$MPI_IMPL" == "mpich" ]]; then + mpi_bin="mpich" ; mpi_libdev="libmpich-dev" scalapack_libdev="libscalapack-mpich-dev" fi - flang -v - which flang - fi - if [[ "$FC" == "amdflang" ]]; then - sudo apt-get install -y wget gnupg2 coreutils dialog tzdata - rocm_version=5.4.1 - wget -q -O - https://repo.radeon.com/rocm/rocm.gpg.key | sudo apt-key add - - echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/'$rocm_version'/ ubuntu main' | sudo tee /etc/apt/sources.list.d/rocm.list - sudo apt-get update -y && sudo apt-get -y install rocm-llvm openmp-extras - export PATH=/opt/rocm/bin:$PATH - export LD_LIBRARY_PATH=/opt/rocm/lib:/opt/rocm/llvm/lib:$LD_LIBRARY_PATH - amdflang -v - amdclang -v - fi - if [[ "$FC" == "nvfortran" ]]; then - sudo apt-get -y install lmod g++ libtinfo5 libncursesw5 lua-posix lua-filesystem lua-lpeg lua-luaossl - nv_major=22 - nv_minor=11 - nverdot="$nv_major"."$nv_minor" - nverdash="$nv_major"-"$nv_minor" - arch_dpkg=`dpkg --print-architecture` - echo 'deb [trusted=yes] https://developer.download.nvidia.com/hpc-sdk/ubuntu/'$arch_dpkg' /' | sudo tee /etc/apt/sources.list.d/nvhpc.list - echo '*** added hpc-sdk source to /etc/aps ***' - ls -lrt /etc/apt/sources.list.d/ || true - ls -lrt /etc/apt/sources.list.d/nvhpc.list || true - sudo cat /etc/apt/sources.list.d/nvhpc.list || true - sudo apt-get update -y - apt-cache search nvhpc - sudo apt-get install -y nvhpc-"$nverdash" - export PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin:$PATH - export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/lib:$LD_LIBRARY_PATH - sudo /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin/makelocalrc -x + if [[ "$MPI_IMPL" == "intel" || "$FC" == "ifort" || "$FC" == "ifx" ]]; then + export APT_KEY_DONT_WARN_ON_DANGEROUS_USAGE=1 + export TERM=dumb + rm -f l_Base*sh l_HP*sh + tries=0 ; until [ "$tries" -ge 10 ] ; do \ + dir_base="19079" + dir_hpc="19084" + base="l_BaseKit_p_2023.0.0.25537_offline" + hpc="l_HPCKit_p_2023.0.0.25400_offline" + wget -nv https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".sh \ + && wget -nv https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".sh \ + && break ;\ + tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done - export FC=nvfortran - export CC=gcc - nvfortran -V - which nvfortran - fi + if [[ "$MPI_IMPL" == "intel" ]]; then + mpi_bin=" " ; mpi_libdev=" " scalapack_libdev=" " + fi + fi + if [[ "$GITHUB_WORKFLOW" != "NWChem_CI_selfhosted" ]]; then + sudo apt-get update + sudo apt-get -y install software-properties-common + sudo add-apt-repository universe && sudo apt-get update + # sudo apt-get -y install gfortran python3-dev python-dev cmake "$mpi_libdev" "$mpi_bin" "$scalapack_libdev" make perl libopenblas-dev python3 rsync + sudo apt-get -y install gfortran python3-dev make perl python3 rsync + if [[ "$MPI_IMPL" != "intel" ]]; then + sudo apt-get -y install "$mpi_libdev" "$mpi_bin" + fi + # check for mpif90 command and exit if not present + if [[ "$FC" == "gfortran-11" ]] || [[ "$CC" == "gcc-11" ]]; then + sudo add-apt-repository -y ppa:ubuntu-toolchain-r/test + sudo apt-get -y install gcc-11 gfortran-11 g++-11 + fi + fi + if [[ "$USE_LIBXC" == "-1" ]]; then + sudo apt-get -y install libxc-dev + fi + if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]]; then + sh ./"$base".sh -a -c -s --action remove --install-dir $IONEAPI_ROOT --eula accept + sh ./"$hpc".sh -a -c -s --action remove --install-dir $IONEAPI_ROOT --eula accept + + sh ./"$base".sh -a -c -s --action install --components intel.oneapi.lin.mkl.devel --install-dir $IONEAPI_ROOT --eula accept + intel_components="intel.oneapi.lin.ifort-compiler:intel.oneapi.lin.dpcpp-cpp-compiler-pro" + if [[ "$MPI_IMPL" == "intel" ]]; then + intel_components+=":intel.oneapi.lin.mpi.devel" + fi + sh ./"$hpc".sh -a -c -s --action install \ + --components "$intel_components" \ + --install-dir $IONEAPI_ROOT --eula accept + rm -f ./"$hpc".sh ./"$base".sh + if [[ "$?" != 0 ]]; then + echo "apt-get install failed: exit code " "${?}" + exit 1 + fi + source "$IONEAPI_ROOT"/setvars.sh || true + export I_MPI_F90="$FC" + "$FC" -V + icc -V + + fi + if [[ "$FC" == "flang" ]]; then + if [[ "USE_AOMP" == "Y" ]]; then + aomp_major=14 + aomp_minor=0-3 + wget -nv https://github.com/ROCm-Developer-Tools/aomp/releases/download/rel_"$aomp_major"."$aomp_minor"/aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb + sudo dpkg -i aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb + export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH + export LD_LIBRARY_PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/lib:$LD_LIBRARY_PATH + ls -lrt /usr/lib | grep aomp ||true + else + aocc_version=4.0.0 + aocc_dir=aocc-compiler-${aocc_version} + curl -sS -LJO https://developer.amd.com/wordpress/media/files/${aocc_dir}.tar + tar xf ${aocc_dir}.tar + ./${aocc_dir}/install.sh + source setenv_AOCC.sh + pwd + fi + flang -v + which flang + fi + if [[ "$FC" == "amdflang" ]]; then + sudo apt-get install -y wget gnupg2 coreutils dialog tzdata + rocm_version=5.4.1 + wget -q -O - https://repo.radeon.com/rocm/rocm.gpg.key | sudo apt-key add - + echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/'$rocm_version'/ ubuntu main' | sudo tee /etc/apt/sources.list.d/rocm.list + sudo apt-get update -y && sudo apt-get -y install rocm-llvm openmp-extras + export PATH=/opt/rocm/bin:$PATH + export LD_LIBRARY_PATH=/opt/rocm/lib:/opt/rocm/llvm/lib:$LD_LIBRARY_PATH + amdflang -v + amdclang -v + fi + if [[ "$FC" == "nvfortran" ]]; then + sudo apt-get -y install lmod g++ libtinfo5 libncursesw5 lua-posix lua-filesystem lua-lpeg lua-luaossl + nv_major=22 + nv_minor=11 + nverdot="$nv_major"."$nv_minor" + nverdash="$nv_major"-"$nv_minor" + arch_dpkg=`dpkg --print-architecture` + echo 'deb [trusted=yes] https://developer.download.nvidia.com/hpc-sdk/ubuntu/'$arch_dpkg' /' | sudo tee /etc/apt/sources.list.d/nvhpc.list + echo '*** added hpc-sdk source to /etc/aps ***' + ls -lrt /etc/apt/sources.list.d/ || true + ls -lrt /etc/apt/sources.list.d/nvhpc.list || true + sudo cat /etc/apt/sources.list.d/nvhpc.list || true + sudo apt-get update -y + apt-cache search nvhpc + sudo apt-get install -y nvhpc-"$nverdash" + export PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin:$PATH + export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/lib:$LD_LIBRARY_PATH + sudo /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin/makelocalrc -x + + export FC=nvfortran + export CC=gcc + nvfortran -V + which nvfortran + fi fi fi From d424b2344933dac2ca0089bd255bc1cb5183b0de Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 9 Jan 2023 15:31:44 -0800 Subject: [PATCH 126/134] move mpif90 check --- travis/build_env.sh | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 325c2a6a54..e4776dc2c1 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -148,7 +148,7 @@ if [[ "$os" == "Linux" ]]; then if [[ "$MPI_IMPL" != "intel" ]]; then sudo apt-get -y install "$mpi_libdev" "$mpi_bin" fi - # check for mpif90 command and exit if not present + if [[ "$FC" == "gfortran-11" ]] || [[ "$CC" == "gcc-11" ]]; then sudo add-apt-repository -y ppa:ubuntu-toolchain-r/test sudo apt-get -y install gcc-11 gfortran-11 g++-11 @@ -237,4 +237,8 @@ if [[ "$os" == "Linux" ]]; then which nvfortran fi fi + # check for mpif90 command and exit if not present + if [[ ! $(command -v mpif90) ]]; then echo "mpif90 not present"; exit 1; fi + echo "mpif90 -show output is " `mpif90 -show` || true + echo "which mpif90 output is " `which mpif90` || true fi From afc1678a0b93b8a4c2d0c935845a33021d9df8df Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 9 Jan 2023 16:47:07 -0800 Subject: [PATCH 127/134] retry apt install --- travis/build_env.sh | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index e4776dc2c1..f4d1c0e6eb 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -143,11 +143,10 @@ if [[ "$os" == "Linux" ]]; then sudo apt-get update sudo apt-get -y install software-properties-common sudo add-apt-repository universe && sudo apt-get update - # sudo apt-get -y install gfortran python3-dev python-dev cmake "$mpi_libdev" "$mpi_bin" "$scalapack_libdev" make perl libopenblas-dev python3 rsync - sudo apt-get -y install gfortran python3-dev make perl python3 rsync - if [[ "$MPI_IMPL" != "intel" ]]; then - sudo apt-get -y install "$mpi_libdev" "$mpi_bin" - fi + tries=0 ; until [ "$tries" -ge 10 ] ; do \ + sudo apt-get -y install gfortran python3-dev make perl python3 rsync "$mpi_libdev" "$mpi_bin" \ + && break ;\ + tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done if [[ "$FC" == "gfortran-11" ]] || [[ "$CC" == "gcc-11" ]]; then sudo add-apt-repository -y ppa:ubuntu-toolchain-r/test From c269e65f853431e29fb20d1c6604f18141379a68 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 13 Jan 2023 09:35:24 -0800 Subject: [PATCH 128/134] more pkgs in retry loop --- travis/build_env.sh | 17 +++++++++-------- 1 file changed, 9 insertions(+), 8 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index f4d1c0e6eb..ec15083ba6 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -143,18 +143,19 @@ if [[ "$os" == "Linux" ]]; then sudo apt-get update sudo apt-get -y install software-properties-common sudo add-apt-repository universe && sudo apt-get update + pkg_extra=" " + if [[ "$FC" == "gfortran-11" ]] || [[ "$CC" == "gcc-11" ]]; then + sudo add-apt-repository -y ppa:ubuntu-toolchain-r/test + pkg_extra+=" gcc-11 gfortran-11 g++-11 " + fi + if [[ "$USE_LIBXC" == "-1" ]]; then + pkg_extra+=" libxc-dev " + fi tries=0 ; until [ "$tries" -ge 10 ] ; do \ - sudo apt-get -y install gfortran python3-dev make perl python3 rsync "$mpi_libdev" "$mpi_bin" \ + sudo apt-get -y install gfortran python3-dev make perl python3 rsync "$mpi_libdev" "$mpi_bin" "$pkg_extra" \ && break ;\ tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done - if [[ "$FC" == "gfortran-11" ]] || [[ "$CC" == "gcc-11" ]]; then - sudo add-apt-repository -y ppa:ubuntu-toolchain-r/test - sudo apt-get -y install gcc-11 gfortran-11 g++-11 - fi - fi - if [[ "$USE_LIBXC" == "-1" ]]; then - sudo apt-get -y install libxc-dev fi if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]]; then sh ./"$base".sh -a -c -s --action remove --install-dir $IONEAPI_ROOT --eula accept From 1a0e45ec4530d7fe69c7cb50d2660fd320c9f907 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 13 Jan 2023 09:41:48 -0800 Subject: [PATCH 129/134] more pkgs in retry loop --- travis/build_env.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index ec15083ba6..9090d7b855 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -143,7 +143,6 @@ if [[ "$os" == "Linux" ]]; then sudo apt-get update sudo apt-get -y install software-properties-common sudo add-apt-repository universe && sudo apt-get update - pkg_extra=" " if [[ "$FC" == "gfortran-11" ]] || [[ "$CC" == "gcc-11" ]]; then sudo add-apt-repository -y ppa:ubuntu-toolchain-r/test pkg_extra+=" gcc-11 gfortran-11 g++-11 " @@ -151,6 +150,7 @@ if [[ "$os" == "Linux" ]]; then if [[ "$USE_LIBXC" == "-1" ]]; then pkg_extra+=" libxc-dev " fi + echo pkg to install: gfortran python3-dev make perl python3 rsync "$mpi_libdev" "$mpi_bin" "$pkg_extra" tries=0 ; until [ "$tries" -ge 10 ] ; do \ sudo apt-get -y install gfortran python3-dev make perl python3 rsync "$mpi_libdev" "$mpi_bin" "$pkg_extra" \ && break ;\ From 401c4ce68381e92c2cc2464ccf3bf6f1adc49108 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 13 Jan 2023 12:26:47 -0800 Subject: [PATCH 130/134] definition of pkg_extra --- travis/build_env.sh | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 9090d7b855..ea30022d34 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -145,14 +145,14 @@ if [[ "$os" == "Linux" ]]; then sudo add-apt-repository universe && sudo apt-get update if [[ "$FC" == "gfortran-11" ]] || [[ "$CC" == "gcc-11" ]]; then sudo add-apt-repository -y ppa:ubuntu-toolchain-r/test - pkg_extra+=" gcc-11 gfortran-11 g++-11 " + pkg_extra+="gcc-11 gfortran-11 g++-11" fi if [[ "$USE_LIBXC" == "-1" ]]; then - pkg_extra+=" libxc-dev " + pkg_extra+=" libxc-dev" fi - echo pkg to install: gfortran python3-dev make perl python3 rsync "$mpi_libdev" "$mpi_bin" "$pkg_extra" + echo pkg to install: gfortran python3-dev make perl python3 rsync "$mpi_libdev" "$mpi_bin" $pkg_extra tries=0 ; until [ "$tries" -ge 10 ] ; do \ - sudo apt-get -y install gfortran python3-dev make perl python3 rsync "$mpi_libdev" "$mpi_bin" "$pkg_extra" \ + sudo apt-get -y install gfortran python3-dev make perl python3 rsync "$mpi_libdev" "$mpi_bin" $pkg_extra \ && break ;\ tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done From c099e8240f80829dd98b9497b53922cc81e3bc80 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 15 Dec 2022 12:49:51 -0800 Subject: [PATCH 131/134] rt updates --- QA/doqmtests.mpi | 6 + .../rt_tddft_cytosine_cam_cdfit.nw | 252 ++ .../rt_tddft_cytosine_cam_cdfit.out | 2949 +++++++++++++++ .../rt_tddft_tcne_spinkick.nw | 115 + .../rt_tddft_tcne_spinkick.out | 3321 +++++++++++++++++ 5 files changed, 6643 insertions(+) create mode 100644 QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.nw create mode 100644 QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.out create mode 100644 QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw create mode 100644 QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.out diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 56442fc2fd..ba4801655e 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -541,6 +541,12 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np rt_tddft_mocap let "myexit+=$?" +./runtests.mpi.unix procs $np rt_tddft_cytosine_cam_cdfit +let "myexit+=$?" +./runtests.mpi.unix procs $np rt_tddft_tcne_spinkick +let "myexit+=$?" +./runtests.mpi.unix procs $np rt_tddft_water_abs_spec +let "myexit+=$?" ./runtests.mpi.unix procs $np dft_ne_n12 let "myexit+=$?" ./runtests.mpi.unix procs $np dft_mfm_ch3 diff --git a/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.nw b/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.nw new file mode 100644 index 0000000000..f4b54f3048 --- /dev/null +++ b/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.nw @@ -0,0 +1,252 @@ +## +## Real-time TDDFT QA +## rt_tddft_cytosine_cam_cdfit +## +## This will test range-separated XC and charge density fitting by +## propagating from a converged ground state in the absence of an +## external field. Since we are at a variational minimum, the dipole +## moment and energy should be time-independent and consistent with +## the DFT SCF values. +## +## Suggested checks: +## nw_rtparse -xdipole -px -c myrun.out cytosine.out +## nw_rtparse -xdipole -py -c myrun.out cytosine.out +## nw_rtparse -xdipole -pz -c myrun.out cytosine.out +## nw_rtparse -xenergy -c myrun.out cytosine.out +## + +title "Cytosine CD fitting + CAM-B3LYP" + +memory 1800 mb + +start cytosine +echo + +geometry "system" units angstroms noautosym nocenter noautoz + C -0.21392 1.48233 -2.56453 + C 1.70616 2.50220 -1.71935 + C 2.22400 1.26962 -1.26854 + C 1.47919 0.17758 -1.49356 + H -0.16957 -0.54127 -2.42952 + H 2.00878 4.39665 -1.75063 + H 3.23491 3.58949 -1.32727 + H 3.09143 1.21549 -0.77806 + H 1.72181 -0.74069 -1.17471 + N 0.28958 0.27064 -2.13203 + N 0.52437 2.60665 -2.33531 + N 2.40270 3.63507 -1.53819 + O -1.30179 1.51461 -3.16181 +end + +set geometry "system" + + +## +## H, C, N, O: cc-pvdz +## +basis spherical +H S + 13.0100000 0.0196850 + 1.9620000 0.1379770 + 0.4446000 0.4781480 +H S + 0.1220000 1.0000000 +H P + 0.7270000 1.0000000 +C S + 6665.0000000 0.0006920 -0.0001460 + 1000.0000000 0.0053290 -0.0011540 + 228.0000000 0.0270770 -0.0057250 + 64.7100000 0.1017180 -0.0233120 + 21.0600000 0.2747400 -0.0639550 + 7.4950000 0.4485640 -0.1499810 + 2.7970000 0.2850740 -0.1272620 + 0.5215000 0.0152040 0.5445290 +C S + 0.1596000 1.0000000 +C P + 9.4390000 0.0381090 + 2.0020000 0.2094800 + 0.5456000 0.5085570 +C P + 0.1517000 1.0000000 +C D + 0.5500000 1.0000000 +N S + 9046.0000000 0.0007000 -0.0001530 + 1357.0000000 0.0053890 -0.0012080 + 309.3000000 0.0274060 -0.0059920 + 87.7300000 0.1032070 -0.0245440 + 28.5600000 0.2787230 -0.0674590 + 10.2100000 0.4485400 -0.1580780 + 3.8380000 0.2782380 -0.1218310 + 0.7466000 0.0154400 0.5490030 +N S + 0.2248000 1.0000000 +N P + 13.5500000 0.0399190 + 2.9170000 0.2171690 + 0.7973000 0.5103190 +N P + 0.2185000 1.0000000 +N D + 0.8170000 1.0000000 +O S + 11720.0000000 0.0007100 -0.0001600 + 1759.0000000 0.0054700 -0.0012630 + 400.8000000 0.0278370 -0.0062670 + 113.7000000 0.1048000 -0.0257160 + 37.0300000 0.2830620 -0.0709240 + 13.2700000 0.4487190 -0.1654110 + 5.0250000 0.2709520 -0.1169550 + 1.0130000 0.0154580 0.5573680 +O S + 0.3023000 1.0000000 +O P + 17.7000000 0.0430180 + 3.8540000 0.2289130 + 1.0460000 0.5087280 +O P + 0.2753000 1.0000000 +O D + 1.1850000 1.0000000 +end + + +# ## +# ## H, C, N, O: ahlrichs coulomb fitting +# ## +basis "cd basis" +H S + 9.30813000E+00 0.03446618 + 2.30671800E+00 0.12253380 +H S + 7.52012000E-01 1.0000000 +H S + 2.73978000E-01 1.0000000 +H P + 2.03270400E+00 1.0000000 +H P + 7.90252000E-01 1.0000000 +H D + 2.01954800E+00 1.0000000 +C S + 5.91553927E+02 0.31582020 + 1.72117940E+02 0.87503863 + 5.47992590E+01 2.30760524 +C S + 1.89590940E+01 1.0000000 +C S + 7.05993000E+00 1.0000000 +C S + 2.79484900E+00 1.0000000 +C S + 1.15863400E+00 1.0000000 +C S + 4.94324000E-01 1.0000000 +C S + 2.12969000E-01 1.0000000 +C P + 3.27847358E-01 1.0000000 +C P + 7.86833659E-01 1.0000000 +C P + 1.97101832E+00 1.0000000 +C D + 4.01330100E+00 1.0000000 +C D + 1.24750500E+00 1.0000000 +C D + 4.08148000E-01 1.0000000 +C F + 9.00000000E-01 1.0000000 +N S + 7.91076935E+02 0.41567506 + 2.29450184E+02 1.14750694 + 7.28869600E+01 3.01935767 +N S + 2.51815960E+01 1.0000000 +N S + 9.37169700E+00 1.0000000 +N S + 3.71065500E+00 1.0000000 +N S + 1.53946300E+00 1.0000000 +N S + 6.57553000E-01 1.0000000 +N S + 2.83654000E-01 1.0000000 +N P + 4.70739194E-01 1.0000000 +N P + 1.12977407E+00 1.0000000 +N P + 2.83008403E+00 1.0000000 +N D + 5.83298650E+00 1.0000000 +N D + 1.73268650E+00 1.0000000 +N D + 5.45242500E-01 1.0000000 +N F + 1.82648000E+00 1.0000000 +O S + 9.57843253E+02 0.56249624 + 2.81967425E+02 1.49108985 + 9.01998320E+01 3.86547733 +O S + 3.11382990E+01 1.0000000 +O S + 1.14937320E+01 1.0000000 +O S + 4.48404900E+00 1.0000000 +O S + 1.82350400E+00 1.0000000 +O S + 7.60903000E-01 1.0000000 +O S + 3.20292000E-01 1.0000000 +O P + 6.14708863E-01 1.0000000 +O P + 1.47530127E+00 1.0000000 +O P + 3.69562968E+00 1.0000000 +O D + 7.65267200E+00 1.0000000 +O D + 2.21786800E+00 1.0000000 +O D + 6.82337000E-01 1.0000000 +O F + 2.19178082E+00 1.0000000 +end + + +## +## CAM-B3LYP with tight convergence +## +## (no need for "direct" since coulomb part done with charge density fitting) +## +dft + xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00 + cam 0.33 cam_alpha 0.19 cam_beta 0.46 + convergence density 1d-9 + tolerances tight acccoul 10 +end +task dft energy + + +## +## No excitation, just propagate a few steps with full checking and profiling +## +rt_tddft + tmax 1.0 + dt 0.2 + + nchecks * + checklvl 3 + nrestarts 0 + prof +end +task dft rt_tddft diff --git a/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.out b/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.out new file mode 100644 index 0000000000..070b7b61c2 --- /dev/null +++ b/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.out @@ -0,0 +1,2949 @@ + argument 1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.nw + NWChem w/ OpenMP: maximum threads = 1 + + + +============================== echo of input deck ============================== +## +## Real-time TDDFT QA +## rt_tddft_cytosine_cam_cdfit +## +## This will test range-separated XC and charge density fitting by +## propagating from a converged ground state in the absence of an +## external field. Since we are at a variational minimum, the dipole +## moment and energy should be time-independent and consistent with +## the DFT SCF values. +## +## Suggested checks: +## nw_rtparse -xdipole -px -c myrun.out cytosine.out +## nw_rtparse -xdipole -py -c myrun.out cytosine.out +## nw_rtparse -xdipole -pz -c myrun.out cytosine.out +## nw_rtparse -xenergy -c myrun.out cytosine.out +## + +title "Cytosine CD fitting + CAM-B3LYP" + +memory 1800 mb + +start cytosine +echo + +geometry "system" units angstroms noautosym nocenter noautoz + C -0.21392 1.48233 -2.56453 + C 1.70616 2.50220 -1.71935 + C 2.22400 1.26962 -1.26854 + C 1.47919 0.17758 -1.49356 + H -0.16957 -0.54127 -2.42952 + H 2.00878 4.39665 -1.75063 + H 3.23491 3.58949 -1.32727 + H 3.09143 1.21549 -0.77806 + H 1.72181 -0.74069 -1.17471 + N 0.28958 0.27064 -2.13203 + N 0.52437 2.60665 -2.33531 + N 2.40270 3.63507 -1.53819 + O -1.30179 1.51461 -3.16181 +end + +set geometry "system" + + +## +## H, C, N, O: cc-pvdz +## +basis spherical +H S + 13.0100000 0.0196850 + 1.9620000 0.1379770 + 0.4446000 0.4781480 +H S + 0.1220000 1.0000000 +H P + 0.7270000 1.0000000 +C S + 6665.0000000 0.0006920 -0.0001460 + 1000.0000000 0.0053290 -0.0011540 + 228.0000000 0.0270770 -0.0057250 + 64.7100000 0.1017180 -0.0233120 + 21.0600000 0.2747400 -0.0639550 + 7.4950000 0.4485640 -0.1499810 + 2.7970000 0.2850740 -0.1272620 + 0.5215000 0.0152040 0.5445290 +C S + 0.1596000 1.0000000 +C P + 9.4390000 0.0381090 + 2.0020000 0.2094800 + 0.5456000 0.5085570 +C P + 0.1517000 1.0000000 +C D + 0.5500000 1.0000000 +N S + 9046.0000000 0.0007000 -0.0001530 + 1357.0000000 0.0053890 -0.0012080 + 309.3000000 0.0274060 -0.0059920 + 87.7300000 0.1032070 -0.0245440 + 28.5600000 0.2787230 -0.0674590 + 10.2100000 0.4485400 -0.1580780 + 3.8380000 0.2782380 -0.1218310 + 0.7466000 0.0154400 0.5490030 +N S + 0.2248000 1.0000000 +N P + 13.5500000 0.0399190 + 2.9170000 0.2171690 + 0.7973000 0.5103190 +N P + 0.2185000 1.0000000 +N D + 0.8170000 1.0000000 +O S + 11720.0000000 0.0007100 -0.0001600 + 1759.0000000 0.0054700 -0.0012630 + 400.8000000 0.0278370 -0.0062670 + 113.7000000 0.1048000 -0.0257160 + 37.0300000 0.2830620 -0.0709240 + 13.2700000 0.4487190 -0.1654110 + 5.0250000 0.2709520 -0.1169550 + 1.0130000 0.0154580 0.5573680 +O S + 0.3023000 1.0000000 +O P + 17.7000000 0.0430180 + 3.8540000 0.2289130 + 1.0460000 0.5087280 +O P + 0.2753000 1.0000000 +O D + 1.1850000 1.0000000 +end + + +# ## +# ## H, C, N, O: ahlrichs coulomb fitting +# ## +basis "cd basis" +H S + 9.30813000E+00 0.03446618 + 2.30671800E+00 0.12253380 +H S + 7.52012000E-01 1.0000000 +H S + 2.73978000E-01 1.0000000 +H P + 2.03270400E+00 1.0000000 +H P + 7.90252000E-01 1.0000000 +H D + 2.01954800E+00 1.0000000 +C S + 5.91553927E+02 0.31582020 + 1.72117940E+02 0.87503863 + 5.47992590E+01 2.30760524 +C S + 1.89590940E+01 1.0000000 +C S + 7.05993000E+00 1.0000000 +C S + 2.79484900E+00 1.0000000 +C S + 1.15863400E+00 1.0000000 +C S + 4.94324000E-01 1.0000000 +C S + 2.12969000E-01 1.0000000 +C P + 3.27847358E-01 1.0000000 +C P + 7.86833659E-01 1.0000000 +C P + 1.97101832E+00 1.0000000 +C D + 4.01330100E+00 1.0000000 +C D + 1.24750500E+00 1.0000000 +C D + 4.08148000E-01 1.0000000 +C F + 9.00000000E-01 1.0000000 +N S + 7.91076935E+02 0.41567506 + 2.29450184E+02 1.14750694 + 7.28869600E+01 3.01935767 +N S + 2.51815960E+01 1.0000000 +N S + 9.37169700E+00 1.0000000 +N S + 3.71065500E+00 1.0000000 +N S + 1.53946300E+00 1.0000000 +N S + 6.57553000E-01 1.0000000 +N S + 2.83654000E-01 1.0000000 +N P + 4.70739194E-01 1.0000000 +N P + 1.12977407E+00 1.0000000 +N P + 2.83008403E+00 1.0000000 +N D + 5.83298650E+00 1.0000000 +N D + 1.73268650E+00 1.0000000 +N D + 5.45242500E-01 1.0000000 +N F + 1.82648000E+00 1.0000000 +O S + 9.57843253E+02 0.56249624 + 2.81967425E+02 1.49108985 + 9.01998320E+01 3.86547733 +O S + 3.11382990E+01 1.0000000 +O S + 1.14937320E+01 1.0000000 +O S + 4.48404900E+00 1.0000000 +O S + 1.82350400E+00 1.0000000 +O S + 7.60903000E-01 1.0000000 +O S + 3.20292000E-01 1.0000000 +O P + 6.14708863E-01 1.0000000 +O P + 1.47530127E+00 1.0000000 +O P + 3.69562968E+00 1.0000000 +O D + 7.65267200E+00 1.0000000 +O D + 2.21786800E+00 1.0000000 +O D + 6.82337000E-01 1.0000000 +O F + 2.19178082E+00 1.0000000 +end + + +## +## CAM-B3LYP with tight convergence +## +## (no need for "direct" since coulomb part done with charge density fitting) +## +dft + xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00 + cam 0.33 cam_alpha 0.19 cam_beta 0.46 + convergence density 1d-9 + tolerances tight acccoul 10 +end +task dft energy + + +## +## No excitation, just propagate a few steps with full checking and profiling +## +rt_tddft + tmax 1.0 + dt 0.2 + + nchecks * + checklvl 3 + nrestarts 0 + prof +end +task dft rt_tddft +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = WE40672 + program = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem + date = Thu Dec 15 11:22:33 2022 + + compiled = Thu_Dec_15_11:12:09_2022 + source = /Users/edo/nwchem/nwchem-edoapra-master + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-4232-g9621f8a386 + ga revision = 5.8.1 + use scalapack = T + input = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.nw + prefix = cytosine. + data base = ./cytosine.db + status = startup + nproc = 2 + time left = -1s + + + + Memory information + ------------------ + + heap = 58982396 doubles = 450.0 Mbytes + stack = 58982401 doubles = 450.0 Mbytes + global = 117964800 doubles = 900.0 Mbytes (distinct from heap & stack) + total = 235929597 doubles = 1800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Cytosine CD fitting + CAM-B3LYP + ------------------------------- + + Scaling coordinates for geometry "system" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "system" -> "" + ----------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.21392000 1.48233000 -2.56453000 + 2 C 6.0000 1.70616000 2.50220000 -1.71935000 + 3 C 6.0000 2.22400000 1.26962000 -1.26854000 + 4 C 6.0000 1.47919000 0.17758000 -1.49356000 + 5 H 1.0000 -0.16957000 -0.54127000 -2.42952000 + 6 H 1.0000 2.00878000 4.39665000 -1.75063000 + 7 H 1.0000 3.23491000 3.58949000 -1.32727000 + 8 H 1.0000 3.09143000 1.21549000 -0.77806000 + 9 H 1.0000 1.72181000 -0.74069000 -1.17471000 + 10 N 7.0000 0.28958000 0.27064000 -2.13203000 + 11 N 7.0000 0.52437000 2.60665000 -2.33531000 + 12 N 7.0000 2.40270000 3.63507000 -1.53819000 + 13 O 8.0000 -1.30179000 1.51461000 -3.16181000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + N 14.003070 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 360.7823845298 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 100.4619342583 185.5965088931 -221.2288230858 + + + XYZ format geometry + ------------------- + 13 + system + C -0.21392000 1.48233000 -2.56453000 + C 1.70616000 2.50220000 -1.71935000 + C 2.22400000 1.26962000 -1.26854000 + C 1.47919000 0.17758000 -1.49356000 + H -0.16957000 -0.54127000 -2.42952000 + H 2.00878000 4.39665000 -1.75063000 + H 3.23491000 3.58949000 -1.32727000 + H 3.09143000 1.21549000 -0.77806000 + H 1.72181000 -0.74069000 -1.17471000 + N 0.28958000 0.27064000 -2.13203000 + N 0.52437000 2.60665000 -2.33531000 + N 2.40270000 3.63507000 -1.53819000 + O -1.30179000 1.51461000 -3.16181000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 2 C | 2.66622 | 1.41090 + 4 C | 3 C | 2.53387 | 1.34087 + 8 H | 3 C | 1.88588 | 0.99797 + 9 H | 4 C | 1.89327 | 1.00187 + 10 N | 1 C | 2.61081 | 1.38158 + 10 N | 4 C | 2.55740 | 1.35332 + 10 N | 5 H | 1.85011 | 0.97904 + 11 N | 1 C | 2.57843 | 1.36444 + 11 N | 2 C | 2.52612 | 1.33677 + 12 N | 2 C | 2.53631 | 1.34216 + 12 N | 6 H | 1.66929 | 0.88335 + 12 N | 7 H | 1.62466 | 0.85973 + 13 O | 1 C | 2.34604 | 1.24147 + ------------------------------------------------------------------------------ + number of included internuclear distances: 13 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 10 N | 1 C | 11 N | 118.22 + 10 N | 1 C | 13 O | 119.52 + 11 N | 1 C | 13 O | 122.25 + 3 C | 2 C | 11 N | 122.68 + 3 C | 2 C | 12 N | 120.25 + 11 N | 2 C | 12 N | 117.07 + 2 C | 3 C | 4 C | 117.00 + 2 C | 3 C | 8 H | 121.56 + 4 C | 3 C | 8 H | 121.41 + 3 C | 4 C | 9 H | 123.96 + 3 C | 4 C | 10 N | 120.76 + 9 H | 4 C | 10 N | 115.22 + 1 C | 10 N | 4 C | 121.89 + 1 C | 10 N | 5 H | 117.47 + 4 C | 10 N | 5 H | 119.91 + 1 C | 11 N | 2 C | 119.43 + 2 C | 12 N | 6 H | 117.63 + 2 C | 12 N | 7 H | 119.39 + 6 H | 12 N | 7 H | 122.44 + ------------------------------------------------------------------------------ + number of included internuclear angles: 19 + ============================================================================== + + + + Basis "ao basis" -> "" (spherical) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30100000E+01 0.019685 + 1 S 1.96200000E+00 0.137977 + 1 S 4.44600000E-01 0.478148 + + 2 S 1.22000000E-01 1.000000 + + 3 P 7.27000000E-01 1.000000 + + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 6.66500000E+03 0.000692 + 1 S 1.00000000E+03 0.005329 + 1 S 2.28000000E+02 0.027077 + 1 S 6.47100000E+01 0.101718 + 1 S 2.10600000E+01 0.274740 + 1 S 7.49500000E+00 0.448564 + 1 S 2.79700000E+00 0.285074 + 1 S 5.21500000E-01 0.015204 + + 2 S 6.66500000E+03 -0.000146 + 2 S 1.00000000E+03 -0.001154 + 2 S 2.28000000E+02 -0.005725 + 2 S 6.47100000E+01 -0.023312 + 2 S 2.10600000E+01 -0.063955 + 2 S 7.49500000E+00 -0.149981 + 2 S 2.79700000E+00 -0.127262 + 2 S 5.21500000E-01 0.544529 + + 3 S 1.59600000E-01 1.000000 + + 4 P 9.43900000E+00 0.038109 + 4 P 2.00200000E+00 0.209480 + 4 P 5.45600000E-01 0.508557 + + 5 P 1.51700000E-01 1.000000 + + 6 D 5.50000000E-01 1.000000 + + N (Nitrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 9.04600000E+03 0.000700 + 1 S 1.35700000E+03 0.005389 + 1 S 3.09300000E+02 0.027406 + 1 S 8.77300000E+01 0.103207 + 1 S 2.85600000E+01 0.278723 + 1 S 1.02100000E+01 0.448540 + 1 S 3.83800000E+00 0.278238 + 1 S 7.46600000E-01 0.015440 + + 2 S 9.04600000E+03 -0.000153 + 2 S 1.35700000E+03 -0.001208 + 2 S 3.09300000E+02 -0.005992 + 2 S 8.77300000E+01 -0.024544 + 2 S 2.85600000E+01 -0.067459 + 2 S 1.02100000E+01 -0.158078 + 2 S 3.83800000E+00 -0.121831 + 2 S 7.46600000E-01 0.549003 + + 3 S 2.24800000E-01 1.000000 + + 4 P 1.35500000E+01 0.039919 + 4 P 2.91700000E+00 0.217169 + 4 P 7.97300000E-01 0.510319 + + 5 P 2.18500000E-01 1.000000 + + 6 D 8.17000000E-01 1.000000 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.17200000E+04 0.000710 + 1 S 1.75900000E+03 0.005470 + 1 S 4.00800000E+02 0.027837 + 1 S 1.13700000E+02 0.104800 + 1 S 3.70300000E+01 0.283062 + 1 S 1.32700000E+01 0.448719 + 1 S 5.02500000E+00 0.270952 + 1 S 1.01300000E+00 0.015458 + + 2 S 1.17200000E+04 -0.000160 + 2 S 1.75900000E+03 -0.001263 + 2 S 4.00800000E+02 -0.006267 + 2 S 1.13700000E+02 -0.025716 + 2 S 3.70300000E+01 -0.070924 + 2 S 1.32700000E+01 -0.165411 + 2 S 5.02500000E+00 -0.116955 + 2 S 1.01300000E+00 0.557368 + + 3 S 3.02300000E-01 1.000000 + + 4 P 1.77000000E+01 0.043018 + 4 P 3.85400000E+00 0.228913 + 4 P 1.04600000E+00 0.508728 + + 5 P 2.75300000E-01 1.000000 + + 6 D 1.18500000E+00 1.000000 + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H user specified 3 5 2s1p + C user specified 6 14 3s2p1d + N user specified 6 14 3s2p1d + O user specified 6 14 3s2p1d + + + Basis "cd basis" -> "" (cartesian) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 9.30813000E+00 0.034466 + 1 S 2.30671800E+00 0.122534 + + 2 S 7.52012000E-01 1.000000 + + 3 S 2.73978000E-01 1.000000 + + 4 P 2.03270400E+00 1.000000 + + 5 P 7.90252000E-01 1.000000 + + 6 D 2.01954800E+00 1.000000 + + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.91553927E+02 0.315820 + 1 S 1.72117940E+02 0.875039 + 1 S 5.47992590E+01 2.307605 + + 2 S 1.89590940E+01 1.000000 + + 3 S 7.05993000E+00 1.000000 + + 4 S 2.79484900E+00 1.000000 + + 5 S 1.15863400E+00 1.000000 + + 6 S 4.94324000E-01 1.000000 + + 7 S 2.12969000E-01 1.000000 + + 8 P 3.27847358E-01 1.000000 + + 9 P 7.86833659E-01 1.000000 + + 10 P 1.97101832E+00 1.000000 + + 11 D 4.01330100E+00 1.000000 + + 12 D 1.24750500E+00 1.000000 + + 13 D 4.08148000E-01 1.000000 + + 14 F 9.00000000E-01 1.000000 + + N (Nitrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 7.91076935E+02 0.415675 + 1 S 2.29450184E+02 1.147507 + 1 S 7.28869600E+01 3.019358 + + 2 S 2.51815960E+01 1.000000 + + 3 S 9.37169700E+00 1.000000 + + 4 S 3.71065500E+00 1.000000 + + 5 S 1.53946300E+00 1.000000 + + 6 S 6.57553000E-01 1.000000 + + 7 S 2.83654000E-01 1.000000 + + 8 P 4.70739194E-01 1.000000 + + 9 P 1.12977407E+00 1.000000 + + 10 P 2.83008403E+00 1.000000 + + 11 D 5.83298650E+00 1.000000 + + 12 D 1.73268650E+00 1.000000 + + 13 D 5.45242500E-01 1.000000 + + 14 F 1.82648000E+00 1.000000 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 9.57843253E+02 0.562496 + 1 S 2.81967425E+02 1.491090 + 1 S 9.01998320E+01 3.865477 + + 2 S 3.11382990E+01 1.000000 + + 3 S 1.14937320E+01 1.000000 + + 4 S 4.48404900E+00 1.000000 + + 5 S 1.82350400E+00 1.000000 + + 6 S 7.60903000E-01 1.000000 + + 7 S 3.20292000E-01 1.000000 + + 8 P 6.14708863E-01 1.000000 + + 9 P 1.47530127E+00 1.000000 + + 10 P 3.69562968E+00 1.000000 + + 11 D 7.65267200E+00 1.000000 + + 12 D 2.21786800E+00 1.000000 + + 13 D 6.82337000E-01 1.000000 + + 14 F 2.19178082E+00 1.000000 + + + + Summary of "cd basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H user specified 6 15 3s2p1d + C user specified 14 44 7s3p3d1f + N user specified 14 44 7s3p3d1f + O user specified 14 44 7s3p3d1f + + + + NWChem DFT Module + ----------------- + + + Cytosine CD fitting + CAM-B3LYP + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H user specified 3 5 2s1p + C user specified 6 14 3s2p1d + N user specified 6 14 3s2p1d + O user specified 6 14 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 13 + No. of electrons : 58 + Alpha electrons : 29 + Beta electrons : 29 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 137 + number of shells: 63 + A Charge density fitting basis will be used. + CD basis - number of functions: 427 + number of shells: 142 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-09 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + VWN V Correlation Functional 0.190 local + Lee-Yang-Parr Correlation Functional 0.810 + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 11.0 434 + H 0.35 45 13.0 434 + N 0.65 49 12.0 434 + O 0.60 49 13.0 434 + Grid pruning is: on + Number of quadrature shells: 617 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -390.82471997 + + Non-variational initial energy + ------------------------------ + + Total energy = -396.370269 + 1-e energy = -1244.977115 + 2-e energy = 487.824461 + HOMO = -0.278990 + LUMO = -0.013652 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./cytosine.movecs + Time after variat. SCF: 1.1 + + 3 Center 2 Electron Integral Information + ---------------------------------------- + Maximum number of 3-center 2e- integrals is: 8014363. + This is reduced with Schwarz screening to: 4679066. + Incore requires a per proc buffer size of: 2077356. + Minimum dble words available (all nodes) is: 117961740 + This is reduced (for later use) to: 117629738 + proc 0 Suggested buffer size is: 2077356 + Max Suggested buffer size is: 2091447 + no. integral batches is: 1000 + + 2.077 MW buffer allocated for incore 3-center + 2e- integral storage on stack. + Time prior to 1st pass: 1.5 + + Integral file = ./cytosine.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 694 Max. records in file = 58139 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.780D+06 #integrals = 3.802D+07 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./cytosine.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 49 Max. recs in file = 310055 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 500 + Stack Space remaining (MW): 56.90 56902932 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -394.5087684619 -7.55D+02 1.49D-02 1.77D+00 11.3 + d= 0,ls=0.0,diis 2 -394.3708866217 1.38D-01 9.01D-03 3.53D+00 12.3 + d= 0,ls=0.0,diis 3 -394.7055958768 -3.35D-01 1.69D-03 8.94D-02 13.3 + d= 0,ls=0.0,diis 4 -394.7121142185 -6.52D-03 6.71D-04 2.30D-02 14.4 + d= 0,ls=0.0,diis 5 -394.7143237140 -2.21D-03 1.89D-04 1.00D-03 15.3 + d= 0,ls=0.0,diis 6 -394.7144243605 -1.01D-04 6.29D-05 1.23D-04 16.3 + d= 0,ls=0.0,diis 7 -394.7144396630 -1.53D-05 2.44D-05 9.08D-06 17.3 + d= 0,ls=0.0,diis 8 -394.7144409736 -1.31D-06 9.34D-06 1.07D-06 18.3 + d= 0,ls=0.0,diis 9 -394.7144411471 -1.73D-07 4.62D-06 1.17D-07 19.2 + d= 0,ls=0.0,diis 10 -394.7144411759 -2.88D-08 8.38D-07 1.54D-08 20.3 + d= 0,ls=0.0,diis 11 -394.7144411784 -2.43D-09 4.10D-07 1.39D-09 21.3 + d= 0,ls=0.0,diis 12 -394.7144411788 -4.06D-10 1.71D-07 3.72D-10 22.3 + d= 0,ls=0.0,diis 13 -394.7144411788 -7.47D-11 6.75D-08 2.10D-11 23.3 + d= 0,ls=0.0,diis 14 -394.7144411788 -1.17D-11 1.92D-08 2.82D-12 24.3 + d= 0,ls=0.0,diis 15 -394.7144411788 5.34D-12 5.22D-09 3.80D-13 25.3 + d= 0,ls=0.0,diis 16 -394.7144411788 -9.89D-12 2.07D-09 1.23D-13 26.3 + d= 0,ls=0.0,diis 17 -394.7144411788 2.61D-12 1.01D-09 2.14D-14 27.3 + d= 0,ls=0.0,diis 18 -394.7144411788 -4.66D-12 3.57D-10 6.74D-15 28.3 + + + Total DFT energy = -394.714441178850 + One electron energy = -1250.676384015619 + Coulomb energy = 548.234893011253 + Exchange-Corr. energy = -53.055334704288 + Nuclear repulsion energy = 360.782384529804 + + Numeric. integr. density = 57.999996217258 + + Total iterative time = 26.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.914330D+01 + MO Center= -1.3D+00, 1.5D+00, -3.2D+00, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 124 1.004258 13 O s + + Vector 2 Occ=2.000000D+00 E=-1.445603D+01 + MO Center= 2.9D-01, 2.7D-01, -2.1D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 1.005952 10 N s + + Vector 3 Occ=2.000000D+00 E=-1.441042D+01 + MO Center= 2.4D+00, 3.6D+00, -1.5D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 1.006995 12 N s + + Vector 4 Occ=2.000000D+00 E=-1.437286D+01 + MO Center= 5.2D-01, 2.6D+00, -2.3D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.006125 11 N s 98 -0.027719 11 N s + + Vector 5 Occ=2.000000D+00 E=-1.036492D+01 + MO Center= -2.1D-01, 1.5D+00, -2.6D+00, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.005975 1 C s + + Vector 6 Occ=2.000000D+00 E=-1.035511D+01 + MO Center= 1.7D+00, 2.5D+00, -1.7D+00, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.006497 2 C s + + Vector 7 Occ=2.000000D+00 E=-1.033107D+01 + MO Center= 1.5D+00, 1.8D-01, -1.5D+00, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.006899 4 C s + + Vector 8 Occ=2.000000D+00 E=-1.026520D+01 + MO Center= 2.2D+00, 1.3D+00, -1.3D+00, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.007538 3 C s 31 -0.026152 3 C s + + Vector 9 Occ=2.000000D+00 E=-1.118055D+00 + MO Center= 1.2D-01, 1.2D+00, -2.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.243156 10 N s 2 0.238450 1 C s + 125 0.204636 13 O s 84 0.197978 10 N s + 126 0.178181 13 O s 98 0.132510 11 N s + 97 0.130148 11 N s 44 0.109723 4 C s + 16 0.102857 2 C s 57 0.090340 5 H s + + Vector 10 Occ=2.000000D+00 E=-1.068714D+00 + MO Center= 1.8D+00, 3.0D+00, -1.8D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.327523 12 N s 16 0.203136 2 C s + 67 0.175751 7 H s 112 0.174333 12 N s + 62 0.159314 6 H s 17 0.152846 2 C s + 125 -0.129712 13 O s 126 -0.118779 13 O s + 19 0.088094 2 C py 97 0.078438 11 N s + + Vector 11 Occ=2.000000D+00 E=-1.033712D+00 + MO Center= -6.3D-02, 1.0D+00, -2.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 0.292562 13 O s 126 0.271702 13 O s + 83 -0.244278 10 N s 84 -0.203018 10 N s + 44 -0.165213 4 C s 4 -0.159563 1 C px + 2 0.098264 1 C s 57 -0.097041 5 H s + 6 -0.094701 1 C pz 127 0.094443 13 O px + + Vector 12 Occ=2.000000D+00 E=-9.616720D-01 + MO Center= 9.9D-01, 2.3D+00, -2.1D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.300703 11 N s 98 0.252508 11 N s + 111 -0.181489 12 N s 18 -0.146859 2 C px + 83 -0.139893 10 N s 67 -0.134981 7 H s + 16 0.133588 2 C s 5 0.127429 1 C py + 4 0.108642 1 C px 62 -0.102830 6 H s + + Vector 13 Occ=2.000000D+00 E=-8.810993D-01 + MO Center= 1.5D+00, 1.1D+00, -1.6D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.286633 3 C s 44 0.209948 4 C s + 31 0.134270 3 C s 45 0.134219 4 C s + 72 0.133101 8 H s 83 -0.130914 10 N s + 125 0.111625 13 O s 97 -0.110761 11 N s + 19 -0.106784 2 C py 126 0.104309 13 O s + + Vector 14 Occ=2.000000D+00 E=-7.636028D-01 + MO Center= 1.4D+00, 1.4D+00, -1.7D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.227752 4 C s 16 -0.186954 2 C s + 114 0.181343 12 N py 77 0.178451 9 H s + 5 0.173864 1 C py 33 -0.173206 3 C py + 85 0.167436 10 N px 62 0.149833 6 H s + 97 0.116010 11 N s 45 0.114401 4 C s + + Vector 15 Occ=2.000000D+00 E=-7.400238D-01 + MO Center= 1.2D+00, 1.9D+00, -1.9D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.228760 10 N py 113 0.217439 12 N px + 67 0.203145 7 H s 2 0.191038 1 C s + 16 -0.183828 2 C s 99 -0.154028 11 N px + 19 -0.135344 2 C py 4 0.134365 1 C px + 17 -0.127648 2 C s 47 0.126749 4 C py + + Vector 16 Occ=2.000000D+00 E=-6.733367D-01 + MO Center= 1.8D+00, 2.8D+00, -1.7D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 -0.310723 12 N px 62 0.295985 6 H s + 67 -0.263190 7 H s 114 0.237530 12 N py + 86 0.173534 10 N py 5 -0.172550 1 C py + 31 0.159075 3 C s 47 0.133524 4 C py + 98 -0.122989 11 N s 21 -0.114764 2 C px + + Vector 17 Occ=2.000000D+00 E=-6.539819D-01 + MO Center= 1.1D+00, 6.0D-01, -1.8D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.266143 5 H s 85 -0.253360 10 N px + 86 -0.217892 10 N py 72 0.207021 8 H s + 46 0.201633 4 C px 32 0.165390 3 C px + 87 -0.143076 10 N pz 31 0.136563 3 C s + 98 0.130377 11 N s 47 -0.119627 4 C py + + Vector 18 Occ=2.000000D+00 E=-6.141745D-01 + MO Center= 1.5D+00, 1.9D+00, -1.8D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.284143 12 N py 19 0.270132 2 C py + 86 0.196527 10 N py 77 0.188964 9 H s + 18 0.171973 2 C px 113 -0.167746 12 N px + 2 0.164430 1 C s 47 -0.156100 4 C py + 57 -0.148814 5 H s 3 0.137868 1 C s + + Vector 19 Occ=2.000000D+00 E=-5.883276D-01 + MO Center= 1.3D+00, 1.9D+00, -1.9D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.256140 1 C py 99 -0.237032 11 N px + 113 -0.222089 12 N px 67 -0.192784 7 H s + 18 0.190676 2 C px 46 -0.188894 4 C px + 31 0.157939 3 C s 33 0.156961 3 C py + 85 0.155764 10 N px 62 0.151838 6 H s + + Vector 20 Occ=2.000000D+00 E=-5.311232D-01 + MO Center= 8.9D-01, 1.3D+00, -2.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.253954 10 N pz 6 0.209290 1 C pz + 101 0.181037 11 N pz 34 0.158938 3 C pz + 48 0.154155 4 C pz 90 0.152730 10 N pz + 46 -0.142623 4 C px 20 0.140013 2 C pz + 18 -0.135783 2 C px 33 0.119899 3 C py + + Vector 21 Occ=2.000000D+00 E=-5.272181D-01 + MO Center= 1.7D+00, 1.3D+00, -1.5D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.295194 8 H s 32 0.273530 3 C px + 19 0.204507 2 C py 77 -0.170822 9 H s + 85 0.159100 10 N px 73 0.154488 8 H s + 33 -0.151227 3 C py 34 0.145524 3 C pz + 20 -0.129495 2 C pz 46 -0.114182 4 C px + + Vector 22 Occ=2.000000D+00 E=-5.125259D-01 + MO Center= 1.4D+00, 1.1D+00, -1.7D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.343759 4 C py 33 -0.260464 3 C py + 77 -0.210870 9 H s 19 0.192203 2 C py + 32 -0.190903 3 C px 114 -0.165097 12 N py + 57 0.141309 5 H s 5 0.127329 1 C py + 99 -0.127836 11 N px 86 -0.125686 10 N py + + Vector 23 Occ=2.000000D+00 E=-4.559852D-01 + MO Center= 1.6D-01, 1.9D+00, -2.5D+00, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.276238 1 C px 127 -0.266129 13 O px + 129 -0.240338 13 O pz 115 0.236328 12 N pz + 20 0.204408 2 C pz 87 -0.195932 10 N pz + 126 0.189024 13 O s 130 -0.167615 13 O px + 118 0.164371 12 N pz 132 -0.148037 13 O pz + + Vector 24 Occ=2.000000D+00 E=-4.495941D-01 + MO Center= 2.9D-01, 2.0D+00, -2.4D+00, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.329844 13 O px 115 0.261852 12 N pz + 6 -0.208354 1 C pz 130 0.205365 13 O px + 118 0.179026 12 N pz 18 -0.171479 2 C px + 126 -0.168174 13 O s 4 -0.166139 1 C px + 85 0.164285 10 N px 20 0.157107 2 C pz + + Vector 25 Occ=2.000000D+00 E=-4.046195D-01 + MO Center= 3.6D-01, 1.2D+00, -2.2D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.277790 13 O pz 48 -0.264172 4 C pz + 6 0.243413 1 C pz 34 -0.182820 3 C pz + 132 0.172182 13 O pz 101 0.171250 11 N pz + 51 -0.161265 4 C pz 9 0.149429 1 C pz + 127 -0.146288 13 O px 87 -0.144551 10 N pz + + Vector 26 Occ=2.000000D+00 E=-3.269906D-01 + MO Center= 5.8D-01, 2.6D+00, -2.3D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.437543 11 N py 103 0.314452 11 N py + 98 0.207859 11 N s 36 0.194548 3 C py + 99 -0.178850 11 N px 101 -0.174793 11 N pz + 97 0.173724 11 N s 18 0.152659 2 C px + 45 0.138097 4 C s 102 -0.137667 11 N px + + Vector 27 Occ=2.000000D+00 E=-3.175720D-01 + MO Center= 1.6D+00, 2.4D+00, -1.7D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 115 0.393921 12 N pz 118 0.339299 12 N pz + 87 0.233909 10 N pz 34 -0.204496 3 C pz + 101 -0.201722 11 N pz 90 0.196126 10 N pz + 37 -0.149354 3 C pz 104 -0.146548 11 N pz + 99 0.145276 11 N px 113 -0.129406 12 N px + + Vector 28 Occ=2.000000D+00 E=-2.989095D-01 + MO Center= -1.0D+00, 1.5D+00, -3.0D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 0.601343 13 O py 131 0.407434 13 O py + 84 0.217609 10 N s 8 0.199546 1 C py + 98 -0.172548 11 N s 86 0.110407 10 N py + 103 0.108468 11 N py 100 0.103236 11 N py + 102 0.099430 11 N px 88 -0.098495 10 N px + + Vector 29 Occ=2.000000D+00 E=-2.800444D-01 + MO Center= 2.0D-01, 1.5D+00, -2.4D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.356052 13 O pz 101 -0.274038 11 N pz + 132 0.263496 13 O pz 34 0.221313 3 C pz + 104 -0.209259 11 N pz 127 -0.196669 13 O px + 37 0.194772 3 C pz 87 -0.194690 10 N pz + 90 -0.172073 10 N pz 130 -0.146073 13 O px + + Vector 30 Occ=0.000000D+00 E= 1.019799D-02 + MO Center= 1.4D+00, 1.3D+00, -1.7D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.473334 4 C pz 48 0.360369 4 C pz + 20 -0.277310 2 C pz 90 -0.262533 10 N pz + 23 -0.256034 2 C pz 104 0.244155 11 N pz + 37 -0.241240 3 C pz 49 -0.227718 4 C px + 101 0.219408 11 N pz 87 -0.204824 10 N pz + + Vector 31 Occ=0.000000D+00 E= 7.588095D-02 + MO Center= 7.3D-01, 1.6D+00, -2.1D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.420178 3 C pz 6 0.373330 1 C pz + 23 -0.370617 2 C pz 9 0.350156 1 C pz + 20 -0.308800 2 C pz 132 -0.274867 13 O pz + 35 -0.271872 3 C px 129 -0.260098 13 O pz + 51 -0.253373 4 C pz 34 0.238119 3 C pz + + Vector 32 Occ=0.000000D+00 E= 9.119902D-02 + MO Center= 1.4D+00, -2.2D-01, -1.5D+00, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.210757 9 H s 45 -1.008748 4 C s + 58 0.934134 5 H s 73 0.914075 8 H s + 84 -0.473407 10 N s 35 -0.427803 3 C px + 50 0.417807 4 C py 68 0.415164 7 H s + 31 -0.407735 3 C s 112 -0.336946 12 N s + + Vector 33 Occ=0.000000D+00 E= 1.130792D-01 + MO Center= 2.8D+00, 2.5D+00, -1.3D+00, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 1.232373 7 H s 73 0.914563 8 H s + 112 -0.835877 12 N s 78 -0.790085 9 H s + 35 -0.533174 3 C px 63 0.519984 6 H s + 17 -0.514184 2 C s 58 -0.516528 5 H s + 50 -0.457744 4 C py 84 0.375890 10 N s + + Vector 34 Occ=0.000000D+00 E= 1.404054D-01 + MO Center= 1.7D+00, 8.3D-01, -1.5D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.418672 8 H s 58 -1.050882 5 H s + 45 -0.953737 4 C s 78 0.943770 9 H s + 31 -0.773682 3 C s 63 -0.752709 6 H s + 35 -0.738086 3 C px 84 0.669268 10 N s + 89 -0.384039 10 N py 22 0.368133 2 C py + + Vector 35 Occ=0.000000D+00 E= 1.655915D-01 + MO Center= 1.8D+00, 2.2D+00, -1.5D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.542316 9 H s 63 1.470402 6 H s + 73 -0.909137 8 H s 50 0.877832 4 C py + 35 0.749172 3 C px 17 0.698148 2 C s + 45 -0.698892 4 C s 58 -0.621874 5 H s + 22 -0.549596 2 C py 37 0.517432 3 C pz + + Vector 36 Occ=0.000000D+00 E= 1.940089D-01 + MO Center= 2.6D+00, 2.0D+00, -1.2D+00, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.750240 8 H s 68 -1.415189 7 H s + 78 -1.230389 9 H s 63 0.967678 6 H s + 35 -0.888042 3 C px 31 -0.873699 3 C s + 50 -0.630776 4 C py 116 0.484939 12 N px + 49 0.481292 4 C px 58 0.465884 5 H s + + Vector 37 Occ=0.000000D+00 E= 2.106130D-01 + MO Center= 9.7D-01, 1.7D+00, -2.0D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.546213 3 C pz 23 -0.482760 2 C pz + 51 -0.481072 4 C pz 68 0.468115 7 H s + 73 -0.434124 8 H s 9 -0.430716 1 C pz + 104 0.428341 11 N pz 63 -0.341488 6 H s + 6 -0.337604 1 C pz 31 0.338492 3 C s + + Vector 38 Occ=0.000000D+00 E= 2.701213D-01 + MO Center= 1.4D+00, 7.4D-01, -1.6D+00, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.701439 2 C s 31 -1.633392 3 C s + 49 1.337518 4 C px 84 1.329667 10 N s + 45 -0.842412 4 C s 58 0.731990 5 H s + 88 0.717136 10 N px 3 -0.690027 1 C s + 36 -0.659642 3 C py 22 -0.649939 2 C py + + Vector 39 Occ=0.000000D+00 E= 2.929850D-01 + MO Center= 1.2D+00, 1.6D+00, -1.9D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.438586 2 C s 3 1.866582 1 C s + 36 -1.797084 3 C py 45 -1.568662 4 C s + 98 -1.567290 11 N s 50 -0.904157 4 C py + 49 -0.776692 4 C px 31 0.721331 3 C s + 84 -0.686492 10 N s 112 -0.537000 12 N s + + Vector 40 Occ=0.000000D+00 E= 3.503083D-01 + MO Center= 2.6D-01, 1.2D+00, -2.3D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 2.342251 3 C s 45 -1.965674 4 C s + 17 -1.664558 2 C s 35 -1.616495 3 C px + 50 -1.521888 4 C py 7 1.485724 1 C px + 22 1.244712 2 C py 126 1.135514 13 O s + 73 0.951040 8 H s 21 0.917283 2 C px + + Vector 41 Occ=0.000000D+00 E= 3.567800D-01 + MO Center= 1.4D+00, 1.6D+00, -1.8D+00, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.115846 1 C s 31 -2.114383 3 C s + 50 1.956301 4 C py 45 1.923417 4 C s + 36 1.644789 3 C py 49 1.079228 4 C px + 22 0.966795 2 C py 78 0.921242 9 H s + 89 -0.845559 10 N py 35 0.761261 3 C px + + Vector 42 Occ=0.000000D+00 E= 3.764151D-01 + MO Center= 1.2D+00, 1.4D+00, -1.8D+00, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.685517 3 C py 21 -2.385620 2 C px + 98 -2.109345 11 N s 49 1.795964 4 C px + 45 1.385763 4 C s 23 -1.338141 2 C pz + 17 -1.186918 2 C s 50 1.008954 4 C py + 84 0.754428 10 N s 51 0.744819 4 C pz + + Vector 43 Occ=0.000000D+00 E= 3.989600D-01 + MO Center= 1.0D+00, 2.0D+00, -2.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.566000 2 C s 22 2.136081 2 C py + 3 -1.693037 1 C s 112 -1.656581 12 N s + 49 -1.154687 4 C px 126 1.124900 13 O s + 117 1.036430 12 N py 7 0.885553 1 C px + 88 -0.857834 10 N px 116 0.854824 12 N px + + Vector 44 Occ=0.000000D+00 E= 4.214435D-01 + MO Center= 1.1D+00, 1.6D+00, -1.9D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 3.633306 3 C s 45 -3.087906 4 C s + 35 -2.402169 3 C px 17 -2.230295 2 C s + 50 -2.107743 4 C py 22 1.962406 2 C py + 84 1.746054 10 N s 73 1.349947 8 H s + 37 -1.260013 3 C pz 3 -1.235775 1 C s + + Vector 45 Occ=0.000000D+00 E= 4.836389D-01 + MO Center= 1.3D+00, 1.1D+00, -1.8D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.719775 4 C pz 9 0.579003 1 C pz + 48 -0.538983 4 C pz 8 -0.476497 1 C py + 23 0.376672 2 C pz 6 -0.366058 1 C pz + 34 -0.346663 3 C pz 20 -0.336663 2 C pz + 7 -0.329689 1 C px 45 -0.311321 4 C s + + Vector 46 Occ=0.000000D+00 E= 4.874640D-01 + MO Center= 1.0D+00, 1.4D+00, -1.9D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.098335 1 C py 49 -1.020662 4 C px + 45 0.950501 4 C s 98 -0.840986 11 N s + 17 -0.743965 2 C s 102 0.677057 11 N px + 22 -0.622937 2 C py 88 -0.550827 10 N px + 89 0.529841 10 N py 46 0.475784 4 C px + + Vector 47 Occ=0.000000D+00 E= 5.019070D-01 + MO Center= 1.4D+00, 2.1D+00, -1.8D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 3.023334 2 C py 31 2.310888 3 C s + 36 1.774987 3 C py 8 -1.195365 1 C py + 112 -1.045826 12 N s 21 -0.955854 2 C px + 102 -0.956862 11 N px 23 -0.918942 2 C pz + 35 -0.858277 3 C px 49 0.785853 4 C px + + Vector 48 Occ=0.000000D+00 E= 5.239182D-01 + MO Center= 1.2D+00, 1.2D+00, -1.8D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.734641 3 C py 21 -1.426441 2 C px + 22 1.264040 2 C py 49 1.140477 4 C px + 23 -0.937066 2 C pz 102 -0.777927 11 N px + 31 0.761498 3 C s 84 0.718298 10 N s + 8 -0.650257 1 C py 51 0.620750 4 C pz + + Vector 49 Occ=0.000000D+00 E= 5.630405D-01 + MO Center= 9.0D-01, 1.1D+00, -2.1D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.653236 1 C py 84 1.032678 10 N s + 98 -0.643859 11 N s 23 0.603085 2 C pz + 49 0.554495 4 C px 3 -0.451479 1 C s + 89 0.427320 10 N py 46 -0.421665 4 C px + 20 -0.374272 2 C pz 7 -0.357374 1 C px + + Vector 50 Occ=0.000000D+00 E= 5.702263D-01 + MO Center= 5.0D-01, 1.2D+00, -1.9D+00, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.133748 1 C py 84 1.290763 10 N s + 9 -0.892142 1 C pz 98 -0.666746 11 N s + 21 0.552034 2 C px 35 -0.544817 3 C px + 89 0.519355 10 N py 102 0.438714 11 N px + 88 -0.433004 10 N px 3 -0.428601 1 C s + + Vector 51 Occ=0.000000D+00 E= 5.818012D-01 + MO Center= 1.7D+00, 1.4D+00, -1.7D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.846549 3 C pz 51 -0.831371 4 C pz + 8 -0.601685 1 C py 34 -0.527189 3 C pz + 3 0.462430 1 C s 48 0.456444 4 C pz + 84 -0.438120 10 N s 9 -0.358178 1 C pz + 23 0.357453 2 C pz 35 -0.339997 3 C px + + Vector 52 Occ=0.000000D+00 E= 5.927303D-01 + MO Center= 1.6D+00, 1.6D+00, -1.6D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.950685 1 C s 45 -0.948011 4 C s + 35 -0.718895 3 C px 73 0.695729 8 H s + 126 -0.565329 13 O s 19 0.499525 2 C py + 17 0.494107 2 C s 22 -0.495322 2 C py + 78 -0.491487 9 H s 2 -0.488180 1 C s + + Vector 53 Occ=0.000000D+00 E= 6.125014D-01 + MO Center= 1.2D+00, 2.2D+00, -1.9D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.992279 2 C px 98 1.523875 11 N s + 31 -1.262676 3 C s 23 1.161076 2 C pz + 22 -0.685395 2 C py 7 0.594395 1 C px + 8 -0.589069 1 C py 50 0.499967 4 C py + 126 0.482219 13 O s 18 -0.470462 2 C px + + Vector 54 Occ=0.000000D+00 E= 6.495395D-01 + MO Center= 1.9D+00, 2.6D+00, -1.9D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.302550 2 C px 22 1.109865 2 C py + 17 0.904174 2 C s 35 -0.883412 3 C px + 112 -0.767943 12 N s 45 -0.617050 4 C s + 117 0.604886 12 N py 36 -0.588605 3 C py + 9 0.514365 1 C pz 37 0.502541 3 C pz + + Vector 55 Occ=0.000000D+00 E= 6.600211D-01 + MO Center= 1.5D+00, 1.7D+00, -1.7D+00, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 2.104261 3 C s 35 -1.701885 3 C px + 45 -1.523133 4 C s 50 -1.434921 4 C py + 3 0.801055 1 C s 73 0.773196 8 H s + 17 -0.706446 2 C s 22 0.697058 2 C py + 78 -0.637736 9 H s 36 -0.589344 3 C py + + Vector 56 Occ=0.000000D+00 E= 6.651460D-01 + MO Center= 1.5D+00, 2.2D+00, -1.6D+00, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.441149 2 C py 45 -1.289095 4 C s + 36 -1.272406 3 C py 31 1.228689 3 C s + 37 -1.216395 3 C pz 23 1.042152 2 C pz + 112 -0.883975 12 N s 17 0.843688 2 C s + 50 -0.846427 4 C py 49 -0.766320 4 C px + + Vector 57 Occ=0.000000D+00 E= 6.857017D-01 + MO Center= 2.0D-01, 1.2D+00, -2.3D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.751129 1 C px 78 -1.206669 9 H s + 98 -1.155947 11 N s 50 -1.113540 4 C py + 9 0.899596 1 C pz 126 0.827864 13 O s + 3 0.805339 1 C s 4 -0.669623 1 C px + 49 0.542926 4 C px 51 0.533340 4 C pz + + Vector 58 Occ=0.000000D+00 E= 7.223823D-01 + MO Center= 8.0D-01, 5.2D-01, -2.0D+00, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.872983 3 C px 31 -1.474074 3 C s + 73 -1.437485 8 H s 58 1.265738 5 H s + 17 1.189327 2 C s 50 1.095803 4 C py + 45 1.075693 4 C s 49 1.077227 4 C px + 8 1.024516 1 C py 98 -0.977620 11 N s + + Vector 59 Occ=0.000000D+00 E= 7.710406D-01 + MO Center= 1.3D+00, 2.0D-01, -1.6D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.760068 4 C py 78 2.235237 9 H s + 35 1.410606 3 C px 31 -1.202736 3 C s + 36 0.838294 3 C py 89 -0.787986 10 N py + 73 -0.675005 8 H s 47 -0.634792 4 C py + 37 0.626735 3 C pz 51 -0.626651 4 C pz + + Vector 60 Occ=0.000000D+00 E= 7.846125D-01 + MO Center= 2.0D+00, 1.2D+00, -1.4D+00, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.401550 2 C s 35 1.921748 3 C px + 73 -1.930648 8 H s 36 -1.706953 3 C py + 37 1.334824 3 C pz 45 1.090526 4 C s + 21 1.032039 2 C px 49 -0.986120 4 C px + 3 0.964601 1 C s 112 -0.778975 12 N s + + Vector 61 Occ=0.000000D+00 E= 8.129164D-01 + MO Center= 2.1D+00, 3.2D+00, -1.6D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.249068 12 N pz 115 -0.853959 12 N pz + 21 0.672521 2 C px 23 -0.577762 2 C pz + 3 0.298001 1 C s 116 -0.277718 12 N px + 9 0.244504 1 C pz 31 -0.232783 3 C s + 8 0.228511 1 C py 20 0.219363 2 C pz + + Vector 62 Occ=0.000000D+00 E= 8.289993D-01 + MO Center= 1.7D+00, 3.1D+00, -1.7D+00, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -2.345593 4 C s 22 2.180203 2 C py + 21 1.928170 2 C px 35 -1.836641 3 C px + 17 1.789310 2 C s 117 1.745268 12 N py + 112 -1.407237 12 N s 63 -1.364659 6 H s + 36 -1.306723 3 C py 73 0.867763 8 H s + + Vector 63 Occ=0.000000D+00 E= 8.561227D-01 + MO Center= 5.6D-01, 9.7D-01, -2.1D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 1.009795 10 N pz 21 -0.823685 2 C px + 88 -0.703768 10 N px 87 -0.671711 10 N pz + 104 -0.566796 11 N pz 45 0.520445 4 C s + 36 0.477181 3 C py 85 0.471225 10 N px + 49 0.426909 4 C px 98 -0.402169 11 N s + + Vector 64 Occ=0.000000D+00 E= 8.631322D-01 + MO Center= 2.3D+00, 2.7D+00, -1.6D+00, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.174574 4 C s 21 -1.898997 2 C px + 68 1.454923 7 H s 36 1.216933 3 C py + 116 -1.207810 12 N px 23 -1.128571 2 C pz + 35 1.029854 3 C px 73 -0.871400 8 H s + 17 -0.855124 2 C s 3 -0.836448 1 C s + + Vector 65 Occ=0.000000D+00 E= 8.925944D-01 + MO Center= 2.6D-01, 1.6D+00, -2.4D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.119195 1 C s 31 -2.087342 3 C s + 17 2.038189 2 C s 7 1.488643 1 C px + 21 1.181051 2 C px 36 -1.067220 3 C py + 2 -1.030913 1 C s 89 -1.005382 10 N py + 45 -0.853422 4 C s 9 0.833180 1 C pz + + Vector 66 Occ=0.000000D+00 E= 9.189823D-01 + MO Center= 9.0D-01, 1.6D+00, -2.1D+00, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -2.914368 4 C s 3 2.888014 1 C s + 88 1.750250 10 N px 17 -1.209144 2 C s + 49 1.212085 4 C px 22 -1.196644 2 C py + 90 1.050680 10 N pz 89 -1.014287 10 N py + 117 -0.943210 12 N py 116 -0.860094 12 N px + + Vector 67 Occ=0.000000D+00 E= 9.362658D-01 + MO Center= 1.6D+00, 1.7D+00, -1.7D+00, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.685678 3 C py 21 -1.345023 2 C px + 45 1.337301 4 C s 22 1.001588 2 C py + 23 -0.908138 2 C pz 116 0.855300 12 N px + 51 0.796957 4 C pz 49 0.658512 4 C px + 31 0.646924 3 C s 68 -0.617768 7 H s + + Vector 68 Occ=0.000000D+00 E= 9.646302D-01 + MO Center= 9.4D-01, 1.8D+00, -1.9D+00, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.737437 2 C px 36 -1.893803 3 C py + 23 1.664353 2 C pz 102 1.658230 11 N px + 49 -1.294465 4 C px 8 1.267767 1 C py + 50 1.068310 4 C py 98 0.998322 11 N s + 3 0.946694 1 C s 45 -0.859793 4 C s + + Vector 69 Occ=0.000000D+00 E= 9.844240D-01 + MO Center= 1.5D+00, 1.7D+00, -1.7D+00, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -2.407195 2 C s 3 2.271401 1 C s + 36 2.243345 3 C py 45 1.750227 4 C s + 49 1.656487 4 C px 22 1.010571 2 C py + 102 0.966971 11 N px 51 0.925242 4 C pz + 89 -0.791247 10 N py 117 0.777767 12 N py + + Vector 70 Occ=0.000000D+00 E= 1.002571D+00 + MO Center= 9.7D-01, 2.0D+00, -2.0D+00, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.920185 1 C s 17 -1.882058 2 C s + 21 1.685243 2 C px 45 1.533775 4 C s + 104 1.259418 11 N pz 36 1.223497 3 C py + 22 1.108577 2 C py 117 0.946958 12 N py + 49 0.829249 4 C px 103 0.830932 11 N py + + Vector 71 Occ=0.000000D+00 E= 1.014784D+00 + MO Center= 1.1D+00, 1.6D+00, -2.0D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.776083 1 C s 104 -0.685815 11 N pz + 36 0.559223 3 C py 49 0.519542 4 C px + 23 0.508164 2 C pz 88 0.460890 10 N px + 117 0.461573 12 N py 51 0.411063 4 C pz + 9 0.392288 1 C pz 89 -0.367394 10 N py + + Vector 72 Occ=0.000000D+00 E= 1.021125D+00 + MO Center= 6.3D-01, 2.0D+00, -2.2D+00, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -3.531804 4 C s 17 3.327048 2 C s + 36 -2.121498 3 C py 8 -1.562208 1 C py + 22 -1.541591 2 C py 103 1.240025 11 N py + 102 -1.030476 11 N px 88 0.774632 10 N px + 44 0.742377 4 C s 3 0.734067 1 C s + + Vector 73 Occ=0.000000D+00 E= 1.077473D+00 + MO Center= 1.7D+00, 1.5D+00, -1.6D+00, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 4.910865 3 C s 45 -2.849010 4 C s + 17 -2.426195 2 C s 49 -1.230567 4 C px + 30 -1.160825 3 C s 102 1.131148 11 N px + 50 -0.870256 4 C py 73 -0.834850 8 H s + 44 0.717808 4 C s 8 0.687063 1 C py + + Vector 74 Occ=0.000000D+00 E= 1.109523D+00 + MO Center= 1.3D+00, 1.3D+00, -1.8D+00, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 2.050466 3 C px 45 2.053006 4 C s + 37 1.367689 3 C pz 50 1.357237 4 C py + 49 -1.244572 4 C px 88 -1.230673 10 N px + 51 -1.151348 4 C pz 3 -1.095605 1 C s + 17 0.969334 2 C s 21 -0.930547 2 C px + + Vector 75 Occ=0.000000D+00 E= 1.130788D+00 + MO Center= 9.7D-01, 1.1D+00, -1.9D+00, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.554075 4 C s 35 2.357800 3 C px + 17 2.172640 2 C s 31 -1.550167 3 C s + 3 -1.412130 1 C s 49 -1.338776 4 C px + 89 1.284387 10 N py 88 -1.236114 10 N px + 37 1.166716 3 C pz 22 -0.929216 2 C py + + Vector 76 Occ=0.000000D+00 E= 1.148505D+00 + MO Center= 8.5D-02, 1.2D+00, -2.4D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.348328 3 C s 45 -0.749136 4 C s + 132 -0.572060 13 O pz 22 0.514384 2 C py + 129 0.505898 13 O pz 21 -0.473980 2 C px + 130 0.471323 13 O px 7 -0.424912 1 C px + 88 0.384973 10 N px 89 0.379886 10 N py + + Vector 77 Occ=0.000000D+00 E= 1.171509D+00 + MO Center= 8.5D-01, 2.3D+00, -2.1D+00, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 0.696058 13 O pz 17 -0.570843 2 C s + 129 -0.424795 13 O pz 9 -0.416216 1 C pz + 36 0.396308 3 C py 130 -0.397347 13 O px + 66 0.351389 6 H pz 7 0.333330 1 C px + 3 0.324671 1 C s 31 0.325734 3 C s + + Vector 78 Occ=0.000000D+00 E= 1.192786D+00 + MO Center= 6.6D-02, 1.7D+00, -2.4D+00, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.877129 2 C py 31 1.735261 3 C s + 50 0.940876 4 C py 17 -0.832034 2 C s + 102 -0.790714 11 N px 103 -0.759090 11 N py + 131 -0.755738 13 O py 84 -0.737272 10 N s + 3 -0.661531 1 C s 21 -0.591246 2 C px + + Vector 79 Occ=0.000000D+00 E= 1.200803D+00 + MO Center= 1.0D+00, 2.5D+00, -2.1D+00, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.522004 4 C s 50 1.501746 4 C py + 35 1.117750 3 C px 31 -0.953368 3 C s + 37 0.636113 3 C pz 36 0.622928 3 C py + 104 -0.610678 11 N pz 103 -0.576910 11 N py + 102 -0.547894 11 N px 22 0.544637 2 C py + + Vector 80 Occ=0.000000D+00 E= 1.231273D+00 + MO Center= 6.7D-01, 1.0D+00, -2.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.136704 4 C py 35 2.692809 3 C px + 21 -2.513687 2 C px 31 -2.480080 3 C s + 17 2.404700 2 C s 8 -2.236017 1 C py + 102 -2.157865 11 N px 45 1.933469 4 C s + 36 1.651097 3 C py 3 -1.629934 1 C s + + Vector 81 Occ=0.000000D+00 E= 1.272602D+00 + MO Center= 7.5D-01, 1.7D+00, -2.0D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.118461 2 C px 22 -0.826753 2 C py + 116 -0.715201 12 N px 50 -0.674240 4 C py + 31 -0.609220 3 C s 104 0.592933 11 N pz + 7 0.557888 1 C px 88 -0.455733 10 N px + 12 0.438931 1 C d 0 35 -0.395583 3 C px + + Vector 82 Occ=0.000000D+00 E= 1.282066D+00 + MO Center= 3.0D-01, 1.6D+00, -2.3D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.639593 10 N py 50 -0.557120 4 C py + 3 -0.459903 1 C s 11 -0.441926 1 C d -1 + 13 0.422200 1 C d 1 14 0.376108 1 C d 2 + 104 0.356098 11 N pz 98 0.339664 11 N s + 12 -0.337232 1 C d 0 23 -0.302708 2 C pz + + Vector 83 Occ=0.000000D+00 E= 1.338786D+00 + MO Center= 8.4D-01, 1.3D+00, -2.0D+00, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 3.624766 3 C s 50 -2.504365 4 C py + 8 -2.253509 1 C py 3 -1.877715 1 C s + 102 -1.772028 11 N px 22 1.567974 2 C py + 89 1.559020 10 N py 45 -1.530923 4 C s + 88 1.417292 10 N px 103 -1.328155 11 N py + + Vector 84 Occ=0.000000D+00 E= 1.344403D+00 + MO Center= 1.2D+00, 2.2D+00, -2.1D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.133945 3 C px 7 1.127755 1 C px + 21 1.104792 2 C px 45 -1.081252 4 C s + 116 -0.972178 12 N px 3 0.798006 1 C s + 102 -0.688650 11 N px 9 0.648792 1 C pz + 50 -0.613082 4 C py 37 -0.575677 3 C pz + + Vector 85 Occ=0.000000D+00 E= 1.379657D+00 + MO Center= 1.2D+00, 1.9D+00, -1.9D+00, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 6.477582 3 C s 22 3.972070 2 C py + 45 -3.363652 4 C s 17 -2.930268 2 C s + 35 -2.366115 3 C px 21 -1.993650 2 C px + 50 -1.876741 4 C py 8 -1.828959 1 C py + 116 1.509067 12 N px 23 -1.476460 2 C pz + + Vector 86 Occ=0.000000D+00 E= 1.454331D+00 + MO Center= 1.2D+00, 1.7D+00, -1.9D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 5.859994 3 C s 17 -3.889160 2 C s + 22 2.709116 2 C py 35 -2.220081 3 C px + 21 -2.154092 2 C px 37 -1.566376 3 C pz + 98 -1.563099 11 N s 36 1.501498 3 C py + 112 1.421692 12 N s 23 -1.414504 2 C pz + + Vector 87 Occ=0.000000D+00 E= 1.483186D+00 + MO Center= 9.6D-01, 1.2D+00, -1.9D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 5.599078 3 C s 22 3.858782 2 C py + 84 3.535147 10 N s 45 -3.446409 4 C s + 112 -2.911526 12 N s 35 -2.821781 3 C px + 17 -2.707116 2 C s 98 1.704433 11 N s + 21 1.583330 2 C px 50 -1.541203 4 C py + + Vector 88 Occ=0.000000D+00 E= 1.526986D+00 + MO Center= 1.7D+00, 2.2D+00, -1.7D+00, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 5.276842 12 N s 17 -4.300255 2 C s + 84 3.046488 10 N s 22 -2.653869 2 C py + 98 1.908696 11 N s 3 -1.554367 1 C s + 21 -1.473372 2 C px 117 -1.392098 12 N py + 45 -1.333545 4 C s 49 1.102041 4 C px + + Vector 89 Occ=0.000000D+00 E= 1.565492D+00 + MO Center= 1.8D+00, 1.2D+00, -1.5D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 1.673052 12 N s 21 -1.297431 2 C px + 17 -1.070134 2 C s 35 1.003226 3 C px + 3 -0.974472 1 C s 8 -0.961871 1 C py + 45 0.812976 4 C s 36 0.803719 3 C py + 98 0.750547 11 N s 22 -0.744941 2 C py + + Vector 90 Occ=0.000000D+00 E= 1.584345D+00 + MO Center= 1.7D+00, 1.0D+00, -1.5D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.515507 2 C s 112 -2.496553 12 N s + 31 -2.010114 3 C s 21 1.654625 2 C px + 36 -1.447350 3 C py 8 1.348831 1 C py + 23 1.178587 2 C pz 3 1.088133 1 C s + 50 0.981233 4 C py 98 -0.874592 11 N s + + Vector 91 Occ=0.000000D+00 E= 1.640167D+00 + MO Center= 6.9D-01, 1.0D+00, -2.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.069713 11 N s 31 -1.491515 3 C s + 84 -1.436485 10 N s 45 1.269367 4 C s + 50 1.219525 4 C py 21 1.213196 2 C px + 8 -0.926665 1 C py 90 -0.928515 10 N pz + 89 -0.871360 10 N py 112 -0.596594 12 N s + + Vector 92 Occ=0.000000D+00 E= 1.665003D+00 + MO Center= 1.7D+00, 1.8D+00, -1.6D+00, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.046670 11 N s 36 1.600858 3 C py + 49 1.435849 4 C px 8 -1.256776 1 C py + 89 -1.063542 10 N py 17 -0.998720 2 C s + 117 0.922444 12 N py 22 0.886553 2 C py + 50 0.833408 4 C py 21 0.824105 2 C px + + Vector 93 Occ=0.000000D+00 E= 1.695899D+00 + MO Center= 1.3D+00, 1.3D+00, -1.8D+00, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 4.382713 10 N s 31 2.828237 3 C s + 21 -2.277574 2 C px 36 2.238628 3 C py + 98 -2.058763 11 N s 45 -1.951806 4 C s + 50 -1.929487 4 C py 49 1.614222 4 C px + 51 1.449256 4 C pz 3 -1.430878 1 C s + + Vector 94 Occ=0.000000D+00 E= 1.743089D+00 + MO Center= 2.1D+00, 2.2D+00, -1.5D+00, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.875495 11 N s 17 -0.953180 2 C s + 8 -0.573372 1 C py 97 -0.557345 11 N s + 116 0.532333 12 N px 118 0.513764 12 N pz + 89 -0.506626 10 N py 7 -0.499756 1 C px + 50 0.490698 4 C py 21 0.479881 2 C px + + Vector 95 Occ=0.000000D+00 E= 1.758850D+00 + MO Center= 2.0D+00, 1.9D+00, -1.5D+00, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.639102 11 N s 17 -1.092970 2 C s + 116 0.746718 12 N px 8 -0.647645 1 C py + 84 -0.650654 10 N s 76 -0.509754 8 H pz + 50 0.505955 4 C py 64 -0.507956 6 H px + 89 -0.486061 10 N py 81 -0.446103 9 H pz + + Vector 96 Occ=0.000000D+00 E= 1.768722D+00 + MO Center= 1.1D+00, 1.6D+00, -1.9D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.318276 1 C s 45 -1.245375 4 C s + 36 -1.238907 3 C py 126 -1.137872 13 O s + 17 0.953532 2 C s 98 -0.762952 11 N s + 49 -0.758450 4 C px 112 -0.691037 12 N s + 8 0.661000 1 C py 21 0.479902 2 C px + + Vector 97 Occ=0.000000D+00 E= 1.808276D+00 + MO Center= 1.9D+00, 2.1D+00, -1.6D+00, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.201933 3 C s 23 -0.709744 2 C pz + 17 -0.636741 2 C s 118 0.594214 12 N pz + 116 -0.560607 12 N px 71 -0.523171 7 H pz + 81 -0.516969 9 H pz 35 -0.488255 3 C px + 84 0.478606 10 N s 66 -0.463072 6 H pz + + Vector 98 Occ=0.000000D+00 E= 1.826349D+00 + MO Center= 8.1D-01, 1.1D+00, -2.0D+00, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.143597 1 C s 31 -1.511288 3 C s + 17 1.284677 2 C s 126 -1.195234 13 O s + 89 -0.911806 10 N py 22 -0.760459 2 C py + 117 0.692287 12 N py 84 -0.658184 10 N s + 102 0.627529 11 N px 103 0.558990 11 N py + + Vector 99 Occ=0.000000D+00 E= 1.840144D+00 + MO Center= 1.2D+00, 1.6D+00, -1.8D+00, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.039742 1 C s 98 -2.418718 11 N s + 36 2.037772 3 C py 45 1.997231 4 C s + 31 -1.715550 3 C s 35 1.389573 3 C px + 49 1.250343 4 C px 126 -1.100498 13 O s + 21 -1.062295 2 C px 50 0.852051 4 C py + + Vector 100 Occ=0.000000D+00 E= 1.855975D+00 + MO Center= 1.2D+00, 1.3D+00, -1.8D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.093033 2 C s 31 -2.131466 3 C s + 36 -2.070137 3 C py 84 -1.941559 10 N s + 21 1.861431 2 C px 98 1.505500 11 N s + 49 -1.236901 4 C px 112 -1.069402 12 N s + 88 -0.978626 10 N px 117 0.953591 12 N py + + Vector 101 Occ=0.000000D+00 E= 1.870587D+00 + MO Center= 1.2D+00, 1.3D+00, -1.8D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.906418 2 C py 17 1.862157 2 C s + 35 1.590620 3 C px 84 -1.371259 10 N s + 126 1.221491 13 O s 112 1.163103 12 N s + 31 -1.002740 3 C s 37 1.003733 3 C pz + 36 -0.828759 3 C py 49 -0.818773 4 C px + + Vector 102 Occ=0.000000D+00 E= 1.890252D+00 + MO Center= 1.4D+00, 1.4D+00, -1.8D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.087691 2 C s 98 1.968551 11 N s + 36 -1.796129 3 C py 21 1.559812 2 C px + 112 -1.175981 12 N s 31 -0.919349 3 C s + 23 0.897714 2 C pz 49 -0.798354 4 C px + 97 -0.748888 11 N s 45 -0.714480 4 C s + + Vector 103 Occ=0.000000D+00 E= 1.917643D+00 + MO Center= 4.5D-01, 1.6D+00, -2.3D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.688251 4 C s 31 -2.787160 3 C s + 50 2.631010 4 C py 98 -2.306397 11 N s + 17 2.192948 2 C s 35 2.139003 3 C px + 21 -2.066115 2 C px 36 1.754613 3 C py + 102 -1.512498 11 N px 84 -1.321456 10 N s + + Vector 104 Occ=0.000000D+00 E= 1.963221D+00 + MO Center= 2.1D+00, 2.5D+00, -1.5D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.367799 2 C s 116 1.817150 12 N px + 112 -1.712986 12 N s 22 1.463458 2 C py + 45 -0.965571 4 C s 36 -0.797907 3 C py + 117 0.781166 12 N py 98 -0.758682 11 N s + 88 0.683142 10 N px 118 0.646456 12 N pz + + Vector 105 Occ=0.000000D+00 E= 1.985649D+00 + MO Center= 1.2D+00, 1.8D+00, -1.9D+00, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.471527 4 C s 8 1.939660 1 C py + 88 -1.914646 10 N px 17 -1.598039 2 C s + 102 1.460621 11 N px 31 -1.408848 3 C s + 117 1.266645 12 N py 50 1.146399 4 C py + 21 1.139759 2 C px 90 -1.144463 10 N pz + + Vector 106 Occ=0.000000D+00 E= 2.048769D+00 + MO Center= 1.0D+00, 1.3D+00, -1.9D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.987114 11 N s 21 1.794978 2 C px + 31 -1.367383 3 C s 17 -1.269871 2 C s + 88 1.231768 10 N px 22 1.141877 2 C py + 112 -1.129244 12 N s 97 -0.853822 11 N s + 49 0.829569 4 C px 90 0.770921 10 N pz + + Vector 107 Occ=0.000000D+00 E= 2.061829D+00 + MO Center= 1.7D+00, 1.2D+00, -1.5D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -1.093850 12 N s 21 1.031033 2 C px + 22 0.927944 2 C py 84 0.805917 10 N s + 17 -0.655137 2 C s 40 0.654495 3 C d 0 + 117 0.640526 12 N py 98 0.619719 11 N s + 126 0.549458 13 O s 76 -0.538538 8 H pz + + Vector 108 Occ=0.000000D+00 E= 2.101459D+00 + MO Center= 1.2D+00, 1.4D+00, -1.8D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -5.391196 4 C s 31 5.280807 3 C s + 17 -2.774347 2 C s 3 2.477189 1 C s + 35 -2.478925 3 C px 50 -1.889150 4 C py + 88 1.740805 10 N px 126 -1.508167 13 O s + 37 -1.231016 3 C pz 22 1.131059 2 C py + + Vector 109 Occ=0.000000D+00 E= 2.153013D+00 + MO Center= 8.3D-01, 2.3D+00, -2.2D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 1.089722 13 O s 89 -0.720436 10 N py + 9 0.698195 1 C pz 49 0.631006 4 C px + 7 0.603527 1 C px 106 0.564410 11 N d -1 + 104 -0.489731 11 N pz 125 -0.443872 13 O s + 120 0.432318 12 N d -1 105 -0.406674 11 N d -2 + + Vector 110 Occ=0.000000D+00 E= 2.158681D+00 + MO Center= 4.2D-01, 1.0D+00, -2.2D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 2.174137 13 O s 89 -1.940855 10 N py + 7 1.757487 1 C px 3 1.454047 1 C s + 49 1.444081 4 C px 45 -1.412995 4 C s + 31 -1.264716 3 C s 88 1.134126 10 N px + 9 0.939750 1 C pz 90 0.925277 10 N pz + + Vector 111 Occ=0.000000D+00 E= 2.253648D+00 + MO Center= 7.3D-01, 1.5D+00, -2.1D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.657868 10 N px 45 -0.550125 4 C s + 112 0.470305 12 N s 93 -0.458804 10 N d 0 + 89 -0.443640 10 N py 92 0.394263 10 N d -1 + 108 0.394445 11 N d 1 8 -0.386111 1 C py + 107 -0.376432 11 N d 0 3 0.359980 1 C s + + Vector 112 Occ=0.000000D+00 E= 2.256184D+00 + MO Center= 5.5D-01, 2.5D-01, -2.0D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 1.715917 13 O s 84 1.564442 10 N s + 3 -1.381480 1 C s 8 1.384360 1 C py + 31 1.365666 3 C s 89 1.149780 10 N py + 98 -1.010169 11 N s 7 0.998590 1 C px + 83 -0.807541 10 N s 50 -0.742177 4 C py + + Vector 113 Occ=0.000000D+00 E= 2.341210D+00 + MO Center= 1.2D+00, 1.7D+00, -1.9D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 5.647134 3 C s 22 3.259442 2 C py + 17 -3.124728 2 C s 45 -2.232864 4 C s + 35 -2.115564 3 C px 126 1.279074 13 O s + 50 -1.266254 4 C py 112 -1.252370 12 N s + 37 -1.227067 3 C pz 7 1.028363 1 C px + + Vector 114 Occ=0.000000D+00 E= 2.392900D+00 + MO Center= 1.3D+00, 1.5D+00, -1.8D+00, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 5.037861 3 C s 17 -3.187330 2 C s + 22 2.683008 2 C py 45 -2.124557 4 C s + 35 -1.957330 3 C px 37 -1.207996 3 C pz + 50 -1.039587 4 C py 36 0.952674 3 C py + 21 -0.765940 2 C px 23 -0.748599 2 C pz + + Vector 115 Occ=0.000000D+00 E= 2.404868D+00 + MO Center= 1.3D+00, 2.3D+00, -1.9D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 1.290227 13 O s 84 -1.123254 10 N s + 17 -0.852725 2 C s 98 0.810073 11 N s + 125 -0.759312 13 O s 89 -0.752607 10 N py + 112 0.745425 12 N s 8 -0.729382 1 C py + 7 0.685382 1 C px 102 -0.613009 11 N px + + Vector 116 Occ=0.000000D+00 E= 2.429306D+00 + MO Center= 1.3D+00, 2.3D+00, -1.9D+00, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 1.718162 12 N s 22 -1.548076 2 C py + 31 -1.286817 3 C s 45 0.795045 4 C s + 35 0.780160 3 C px 117 -0.753466 12 N py + 21 -0.602997 2 C px 3 -0.572389 1 C s + 111 -0.570578 12 N s 121 -0.547539 12 N d 0 + + Vector 117 Occ=0.000000D+00 E= 2.507878D+00 + MO Center= 1.5D+00, 2.2D+00, -1.8D+00, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.525249 2 C s 112 -2.018569 12 N s + 84 -1.362728 10 N s 21 1.355937 2 C px + 117 1.009138 12 N py 36 -0.866370 3 C py + 7 0.797792 1 C px 111 0.736607 12 N s + 126 0.716255 13 O s 31 -0.635917 3 C s + + Vector 118 Occ=0.000000D+00 E= 2.540101D+00 + MO Center= 1.5D+00, 2.7D+00, -1.9D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.547527 2 C s 112 -2.307362 12 N s + 98 -1.665202 11 N s 117 1.463450 12 N py + 31 -1.266165 3 C s 21 1.227768 2 C px + 3 1.150468 1 C s 36 -0.994783 3 C py + 7 0.926699 1 C px 84 -0.812164 10 N s + + Vector 119 Occ=0.000000D+00 E= 2.575790D+00 + MO Center= 1.5D+00, 2.1D+00, -1.8D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 4.077260 3 C s 22 2.632957 2 C py + 98 2.559779 11 N s 112 -2.388829 12 N s + 45 -2.346033 4 C s 35 -1.351034 3 C px + 17 -1.341550 2 C s 103 -1.250298 11 N py + 84 1.171670 10 N s 116 0.971912 12 N px + + Vector 120 Occ=0.000000D+00 E= 2.596346D+00 + MO Center= 1.4D+00, 1.8D+00, -1.8D+00, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 3.624431 3 C s 17 -2.853837 2 C s + 112 2.690710 12 N s 45 -2.108038 4 C s + 98 -1.440204 11 N s 117 -1.416656 12 N py + 21 -1.339697 2 C px 50 -1.205430 4 C py + 111 -1.082960 12 N s 84 -1.025723 10 N s + + Vector 121 Occ=0.000000D+00 E= 2.618103D+00 + MO Center= 1.3D+00, 2.7D+00, -2.0D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.883921 3 C s 17 -0.580345 2 C s + 122 0.528591 12 N d 1 98 0.486410 11 N s + 26 0.460981 2 C d 0 121 -0.444635 12 N d 0 + 120 0.423444 12 N d -1 45 -0.408683 4 C s + 66 -0.402465 6 H pz 108 -0.387095 11 N d 1 + + Vector 122 Occ=0.000000D+00 E= 2.643949D+00 + MO Center= 6.7D-01, 1.5D+00, -2.1D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.289022 11 N s 84 -2.562850 10 N s + 21 2.166608 2 C px 31 -1.871967 3 C s + 45 1.756288 4 C s 112 -1.421880 12 N s + 102 1.096836 11 N px 23 1.075576 2 C pz + 49 -1.075298 4 C px 97 -1.008522 11 N s + + Vector 123 Occ=0.000000D+00 E= 2.695988D+00 + MO Center= 1.7D+00, 1.1D+00, -1.5D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.219920 4 C s 84 -2.016903 10 N s + 36 1.228849 3 C py 31 -1.201765 3 C s + 8 -1.072327 1 C py 77 -0.996001 9 H s + 89 -0.964481 10 N py 47 -0.907535 4 C py + 80 -0.861675 9 H py 35 0.832137 3 C px + + Vector 124 Occ=0.000000D+00 E= 2.723213D+00 + MO Center= 4.7D-01, 1.1D+00, -2.2D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.628862 2 C px 102 1.175114 11 N px + 98 1.133341 11 N s 88 -1.100226 10 N px + 57 -1.040433 5 H s 8 0.998451 1 C py + 23 0.860685 2 C pz 36 -0.822815 3 C py + 7 0.795339 1 C px 112 -0.775930 12 N s + + Vector 125 Occ=0.000000D+00 E= 2.758732D+00 + MO Center= 1.7D+00, 2.5D+00, -1.8D+00, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.428832 4 C s 84 -1.253940 10 N s + 112 -1.164955 12 N s 17 0.974189 2 C s + 31 -0.858332 3 C s 98 -0.806014 11 N s + 3 0.756705 1 C s 119 -0.719797 12 N d -2 + 67 0.715676 7 H s 35 0.710595 3 C px + + Vector 126 Occ=0.000000D+00 E= 2.821135D+00 + MO Center= 1.3D+00, 2.6D+00, -1.9D+00, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 1.524293 12 N s 45 -1.346837 4 C s + 3 -1.337821 1 C s 84 1.217631 10 N s + 98 1.070388 11 N s 62 -1.019833 6 H s + 31 0.753745 3 C s 116 -0.757118 12 N px + 102 -0.727160 11 N px 103 -0.642695 11 N py + + Vector 127 Occ=0.000000D+00 E= 2.849696D+00 + MO Center= -2.5D-02, 1.9D+00, -2.6D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.327449 11 N px 84 1.259707 10 N s + 8 1.027140 1 C py 31 -1.025758 3 C s + 21 0.805550 2 C px 57 -0.646773 5 H s + 104 0.629666 11 N pz 67 -0.582910 7 H s + 62 0.559192 6 H s 116 0.551944 12 N px + + Vector 128 Occ=0.000000D+00 E= 2.876389D+00 + MO Center= -7.8D-01, 1.6D+00, -2.9D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 134 0.785641 13 O d -1 84 -0.585422 10 N s + 45 0.479846 4 C s 11 -0.441854 1 C d -1 + 133 -0.381130 13 O d -2 102 -0.342971 11 N px + 93 0.316208 10 N d 0 108 0.302496 11 N d 1 + 8 -0.247501 1 C py 57 0.229164 5 H s + + Vector 129 Occ=0.000000D+00 E= 2.927435D+00 + MO Center= 1.2D+00, 7.4D-01, -1.7D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 1.827166 10 N s 36 1.065798 3 C py + 21 -0.874070 2 C px 56 0.841330 4 C d 2 + 38 0.786796 3 C d -2 98 -0.740190 11 N s + 52 -0.733454 4 C d -2 95 -0.734798 10 N d 2 + 49 0.724091 4 C px 3 -0.716271 1 C s + + Vector 130 Occ=0.000000D+00 E= 3.054187D+00 + MO Center= 8.7D-01, 1.3D+00, -2.0D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 1.570164 10 N s 77 1.026989 9 H s + 98 0.997029 11 N s 57 -0.868160 5 H s + 17 -0.863241 2 C s 3 -0.801004 1 C s + 44 -0.748035 4 C s 45 -0.743937 4 C s + 80 0.657702 9 H py 24 0.606869 2 C d -2 + + Vector 131 Occ=0.000000D+00 E= 3.118627D+00 + MO Center= 1.1D+00, 9.4D-01, -1.8D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.780339 3 C s 72 -1.435591 8 H s + 17 -1.215061 2 C s 45 -1.219001 4 C s + 57 0.993267 5 H s 42 0.959690 3 C d 2 + 41 -0.801325 3 C d 1 74 0.791406 8 H px + 56 0.776625 4 C d 2 77 0.740143 9 H s + + Vector 132 Occ=0.000000D+00 E= 3.194564D+00 + MO Center= -1.0D+00, 1.5D+00, -3.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.759679 13 O d 0 136 -0.565010 13 O d 1 + 12 0.452966 1 C d 0 137 -0.432953 13 O d 2 + 13 -0.374712 1 C d 1 132 0.318665 13 O pz + 57 0.278760 5 H s 14 -0.259696 1 C d 2 + 92 -0.241669 10 N d -1 84 -0.238509 10 N s + + Vector 133 Occ=0.000000D+00 E= 3.402797D+00 + MO Center= 2.3D+00, 3.6D+00, -1.6D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 3.496453 12 N s 17 -2.401373 2 C s + 62 -2.243263 6 H s 67 -1.582197 7 H s + 36 1.357402 3 C py 65 1.317134 6 H py + 111 1.103517 12 N s 119 -1.082851 12 N d -2 + 21 -1.021479 2 C px 69 0.983522 7 H px + + Vector 134 Occ=0.000000D+00 E= 3.535632D+00 + MO Center= -9.0D-01, 1.6D+00, -3.0D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 1.899108 13 O s 3 -1.207588 1 C s + 130 0.894454 13 O px 136 -0.820859 13 O d 1 + 2 -0.813061 1 C s 67 -0.699410 7 H s + 137 0.700786 13 O d 2 4 0.627639 1 C px + 125 -0.578236 13 O s 112 0.568645 12 N s + + Vector 135 Occ=0.000000D+00 E= 3.543862D+00 + MO Center= 1.6D-01, 2.2D+00, -2.5D+00, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.501044 7 H s 31 -1.236721 3 C s + 17 1.090110 2 C s 112 -0.923119 12 N s + 123 -0.796377 12 N d 2 69 -0.766888 7 H px + 133 -0.737807 13 O d -2 8 0.719117 1 C py + 116 -0.700137 12 N px 10 -0.674016 1 C d -2 + + Vector 136 Occ=0.000000D+00 E= 3.594006D+00 + MO Center= 9.0D-01, 2.4D+00, -2.1D+00, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.653847 7 H s 31 -1.370212 3 C s + 123 -1.067522 12 N d 2 116 -0.898460 12 N px + 21 0.890541 2 C px 62 -0.871688 6 H s + 69 -0.814005 7 H px 28 -0.737681 2 C d 2 + 22 -0.732762 2 C py 112 -0.652156 12 N s + + Vector 137 Occ=0.000000D+00 E= 3.743970D+00 + MO Center= 1.2D+00, 1.2D+00, -1.8D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.988511 3 C s 72 -1.448399 8 H s + 45 -1.345752 4 C s 77 1.330623 9 H s + 42 1.320944 3 C d 2 56 1.082465 4 C d 2 + 84 0.986009 10 N s 41 -0.932054 3 C d 1 + 57 -0.897256 5 H s 91 0.895735 10 N d -2 + + + center of mass + -------------- + x = 1.64275509 y = 3.20926620 z = -3.85862890 + + moments of inertia (a.u.) + ------------------ + 703.584852544337 -195.428163345923 -301.728037005946 + -195.428163345923 788.387966102855 -20.658375111604 + -301.728037005946 -20.658375111604 1182.264404209355 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000 + + 1 1 0 0 2.256531 -49.102701 -49.102701 100.461934 + 1 0 1 0 -0.774702 -93.185605 -93.185605 185.596509 + 1 0 0 1 1.145943 111.187383 111.187383 -221.228823 + + 2 2 0 0 -28.383911 -271.443343 -271.443343 514.502774 + 2 1 1 0 10.323552 -210.403036 -210.403036 431.129623 + 2 1 0 1 -8.449715 106.754404 106.754404 -221.958523 + 2 0 2 0 -29.409896 -468.351919 -468.351919 907.293943 + 2 0 1 1 7.594222 352.332999 352.332999 -697.071775 + 2 0 0 2 -44.523904 -485.580253 -485.580253 926.636602 + + + Parallel integral file used 871 records with 0 large values + + + Task times cpu: 28.3s wall: 28.3s + + + NWChem Input Module + ------------------- + + + + NWChem Real-Time TDDFT Module + ----------------------------- + + + Cytosine CD fitting + CAM-B3LYP + + + int_init: cando_txs set to always be F + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H user specified 3 5 2s1p + C user specified 6 14 3s2p1d + N user specified 6 14 3s2p1d + O user specified 6 14 3s2p1d + + + + The DFT is already converged + + Total DFT energy = -394.714441178850 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 13 + No. of electrons : 58 + Alpha electrons : 29 + Beta electrons : 29 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 137 + number of shells: 63 + A Charge density fitting basis will be used. + CD basis - number of functions: 427 + number of shells: 142 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-09 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + VWN V Correlation Functional 0.190 local + Lee-Yang-Parr Correlation Functional 0.810 + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 11.0 434 + H 0.35 45 13.0 434 + N 0.65 49 12.0 434 + O 0.60 49 13.0 434 + Grid pruning is: on + Number of quadrature shells: 617 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + ************************* + * Closed-shell RT-TDDFT * + ************************* + + + 3 Center 2 Electron Integral Information + ---------------------------------------- + Maximum number of 3-center 2e- integrals is: 8014363. + This is reduced with Schwarz screening to: 4679066. + Incore requires a per proc buffer size of: 2077356. + + + Geometry Atoms Basis func. Nuc. charge Nuc. dip. + mom. + ------------------------------------------------------------------------------- + ---------- + *system 13 (100% ) 137 (100% ) 58.00 100.46 185.60 -221.23 + [prof] Fock core initialization took 1 ms. + +=============== Geometry Initialization =============== + Active geometry: "system" + No linear dependencies + Number of atomic orbitals = 137 + Number of molecular orbitals = 137 +======================================================= + + + + System parameters + ----------------- + No. atoms : 13 + Wavefunction type : restricted + No. alpha electrons : 29 + No. beta electrons : 29 + Total no. electrons : 58 + System charge : 0 + + + 2e integrals + ------------ + tol2e for real part of Fock matrix: 1.0000E-10 + tol2e for imag part of Fock matrix: 1.0000E-12 + + + Propagation parameters + ---------------------- + End time (tmax) : 1.0000E+00 au = 2.4189E-02 fs + Time step (dt) : 2.0000E-01 au = 4.8378E-03 fs + No. time steps (nt) : 5 + Progagation method : 2nd order Magnus w/ self-consistent interpolation + Exponentiation method : Adaptive contractive power series + + + Tolerances + ---------- + Zero / comparison / check tolerance : 1.0000E-08 + Series convergence tolerance : 1.0000E-10 + Interpolation convergence tolerance : 1.0000E-07 + Reqd no. zero terms in series : 3 + Reqd no. zero terms in interpolation : 1 + + + Output and checking parameters + ------------------------------ + Quantites to print : messages, dipole, field, energy, + No. print points : 5 (once every 1 time steps) + No. checks : 5 (once every 1 time steps) + No. restart points : None + Checking level : 3 (full--not implemented yet) + Profiling : Yes + + + Dipole and quadrupole matrices + ------------------------------ + Center of mass = ( 1.6428E+00, 3.2093E+00, -3.8586E+00) + norm[D_x] = 6.1131E+00 + norm[D_y] = 8.3085E+00 + norm[D_z] = 5.9750E+00 + norm[Q_xx] = 3.9419E+01 + norm[Q_xy] = 4.1466E+01 + norm[Q_xz] = 1.5333E+01 + norm[Q_yy] = 7.1080E+01 + norm[Q_yz] = 2.7486E+01 + norm[Q_zz] = 3.8424E+01 + + + Applied fields + -------------- + (none specified) + + + Excitation rules + ---------------- + (none specified--system will not be excited) + + + Closed shell propagation + ------------------------ + +****************************** WARNING ****************************** + Starting movecs not specified--trying SCF output: + ./cytosine.movecs +********************************************************************* + + File name : ./cytosine.movecs + Job title : Cytosine CD fitting + CAM-B3LYP + Basis set name : ao basis + SCF type : dft + Atomic orbitals : 137 + Molecular orbitals : 137 + + Vector Occupation Eigenvalue [au] + -------------------------------------------- + 1 2.00 -1.91432980E+01 + 2 2.00 -1.44560333E+01 + 3 2.00 -1.44104250E+01 + 4 2.00 -1.43728590E+01 + 5 2.00 -1.03649178E+01 + 6 2.00 -1.03551113E+01 + 7 2.00 -1.03310728E+01 + 8 2.00 -1.02652043E+01 + 9 2.00 -1.11805486E+00 + 10 2.00 -1.06871393E+00 + 11 2.00 -1.03371209E+00 + 12 2.00 -9.61671955E-01 + 13 2.00 -8.81099301E-01 + 14 2.00 -7.63602750E-01 + 15 2.00 -7.40023822E-01 + 16 2.00 -6.73336659E-01 + 17 2.00 -6.53981890E-01 + 18 2.00 -6.14174549E-01 + 19 2.00 -5.88327573E-01 + 20 2.00 -5.31123198E-01 + 21 2.00 -5.27218051E-01 + 22 2.00 -5.12525925E-01 + 23 2.00 -4.55985167E-01 + 24 2.00 -4.49594143E-01 + 25 2.00 -4.04619504E-01 + 26 2.00 -3.26990562E-01 + 27 2.00 -3.17572035E-01 + 28 2.00 -2.98909482E-01 + 29 2.00 -2.80044352E-01 + 30 0.00 1.01979914E-02 + 31 0.00 7.58809532E-02 + 32 0.00 9.11990178E-02 + 33 0.00 1.13079219E-01 + 34 0.00 1.40405386E-01 + 35 0.00 1.65591510E-01 + 36 0.00 1.94008947E-01 + 37 0.00 2.10613015E-01 + 38 0.00 2.70121330E-01 + 39 0.00 2.92985020E-01 + 40 0.00 3.50308285E-01 + 41 0.00 3.56779976E-01 + 42 0.00 3.76415140E-01 + 43 0.00 3.98959964E-01 + 44 0.00 4.21443521E-01 + 45 0.00 4.83638890E-01 + 46 0.00 4.87464022E-01 + 47 0.00 5.01907003E-01 + 48 0.00 5.23918173E-01 + 49 0.00 5.63040484E-01 + 50 0.00 5.70226261E-01 + 51 0.00 5.81801175E-01 + 52 0.00 5.92730256E-01 + 53 0.00 6.12501351E-01 + 54 0.00 6.49539542E-01 + 55 0.00 6.60021144E-01 + 56 0.00 6.65146040E-01 + 57 0.00 6.85701697E-01 + 58 0.00 7.22382305E-01 + 59 0.00 7.71040620E-01 + 60 0.00 7.84612467E-01 + 61 0.00 8.12916380E-01 + 62 0.00 8.28999350E-01 + 63 0.00 8.56122689E-01 + 64 0.00 8.63132213E-01 + 65 0.00 8.92594354E-01 + 66 0.00 9.18982331E-01 + 67 0.00 9.36265841E-01 + 68 0.00 9.64630170E-01 + 69 0.00 9.84424034E-01 + 70 0.00 1.00257080E+00 + 71 0.00 1.01478351E+00 + 72 0.00 1.02112544E+00 + 73 0.00 1.07747278E+00 + 74 0.00 1.10952291E+00 + 75 0.00 1.13078760E+00 + 76 0.00 1.14850500E+00 + 77 0.00 1.17150860E+00 + 78 0.00 1.19278603E+00 + 79 0.00 1.20080322E+00 + 80 0.00 1.23127324E+00 + 81 0.00 1.27260219E+00 + 82 0.00 1.28206613E+00 + 83 0.00 1.33878645E+00 + 84 0.00 1.34440342E+00 + 85 0.00 1.37965665E+00 + 86 0.00 1.45433069E+00 + 87 0.00 1.48318572E+00 + 88 0.00 1.52698587E+00 + 89 0.00 1.56549248E+00 + 90 0.00 1.58434520E+00 + 91 0.00 1.64016670E+00 + 92 0.00 1.66500275E+00 + 93 0.00 1.69589909E+00 + 94 0.00 1.74308852E+00 + 95 0.00 1.75884977E+00 + 96 0.00 1.76872162E+00 + 97 0.00 1.80827579E+00 + 98 0.00 1.82634869E+00 + 99 0.00 1.84014406E+00 + 100 0.00 1.85597499E+00 + 101 0.00 1.87058749E+00 + 102 0.00 1.89025166E+00 + 103 0.00 1.91764253E+00 + 104 0.00 1.96322102E+00 + 105 0.00 1.98564892E+00 + 106 0.00 2.04876914E+00 + 107 0.00 2.06182921E+00 + 108 0.00 2.10145854E+00 + 109 0.00 2.15301299E+00 + 110 0.00 2.15868095E+00 + 111 0.00 2.25364793E+00 + 112 0.00 2.25618400E+00 + 113 0.00 2.34120980E+00 + 114 0.00 2.39289988E+00 + 115 0.00 2.40486778E+00 + 116 0.00 2.42930559E+00 + 117 0.00 2.50787806E+00 + 118 0.00 2.54010137E+00 + 119 0.00 2.57578974E+00 + 120 0.00 2.59634596E+00 + 121 0.00 2.61810313E+00 + 122 0.00 2.64394919E+00 + 123 0.00 2.69598832E+00 + 124 0.00 2.72321285E+00 + 125 0.00 2.75873195E+00 + 126 0.00 2.82113502E+00 + 127 0.00 2.84969614E+00 + 128 0.00 2.87638947E+00 + 129 0.00 2.92743480E+00 + 130 0.00 3.05418674E+00 + 131 0.00 3.11862692E+00 + 132 0.00 3.19456358E+00 + 133 0.00 3.40279664E+00 + 134 0.00 3.53563230E+00 + 135 0.00 3.54386232E+00 + 136 0.00 3.59400611E+00 + 137 0.00 3.74396997E+00 + + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 12 ms. + + Integral file = ./cytosine.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 58141 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.780D+06 #integrals = 3.804D+07 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + [prof] Fock CS CAM exch took 8559 ms. + + Grid_pts file = ./cytosine.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 49 Max. recs in file = 307846 + + [prof] Fock CS dft xc took 964 ms. + [prof] Fock CS d2z took 2 ms. + [prof] Fock CS total build took 9539 ms. +: 0.00000 ### Propagation started ### + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 10 ms. + [prof] Fock CS CAM exch took 239 ms. + [prof] Fock CS dft xc took 789 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1041 ms. + [prof] Fields and excitation potential took 3 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 10 ms. + [prof] Fock CS CAM exch took 243 ms. + [prof] Fock CS dft xc took 794 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1049 ms. + [prof] Fields and excitation potential took 3 ms. +: 0.00000 ### Checks passed ### + [prof] Checks took 1059 ms. +: 0.00000 ### No applied E-field ### +: 0.00000 3.607823845298E+002 # Enuc +: 0.00000 -1.250676383883E+003 # Ecore +: 0.00000 5.482348928748E+002 # Ecoul +: 0.00000 -5.305533470061E+001 # Exc(1) +: 0.00000 0.000000000000E+000 # Exc(2) +: 0.00000 -3.947144411790E+002 # Etot +: 0.00000 -6.821210263297E-013 # Eadded +: 0.00000 2.256531280011E+000 -7.747015149381E-001 1.145942924279E+000 # Dipole moment [system] + [prof] Properties took 2 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 14 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 10 ms. + [prof] Fock CS CAM exch took 445 ms. + [prof] Fock CS dft xc took 760 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1218 ms. + [prof] Fields and excitation potential took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 14 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 11 ms. + [prof] Fock CS CAM exch took 443 ms. + [prof] Fock CS dft xc took 815 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1273 ms. + [prof] Fields and excitation potential took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 14 ms. +: 0.00000 1.386646353296E-011 # Magnus interpol (matrix 1 of 1) +: 0.00000 2 # Magnus total interpolations + [prof] Magnus propagation converged after 2 interpolations; took 2566 ms. + [prof] Complete time step took 3628 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 10 ms. + [prof] Fock CS CAM exch took 451 ms. + [prof] Fock CS dft xc took 766 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1230 ms. + [prof] Fields and excitation potential took 3 ms. +: 0.20000 ### Checks passed ### + [prof] Checks took 1242 ms. +: 0.20000 ### No applied E-field ### +: 0.20000 3.607823845298E+002 # Enuc +: 0.20000 -1.250676383879E+003 # Ecore +: 0.20000 5.482348928699E+002 # Ecoul +: 0.20000 -5.305533470005E+001 # Exc(1) +: 0.20000 0.000000000000E+000 # Exc(2) +: 0.20000 -3.947144411790E+002 # Etot +: 0.20000 -5.570655048359E-012 # Eadded +: 0.20000 2.256531279730E+000 -7.747015142868E-001 1.145942923969E+000 # Dipole moment [system] + [prof] Properties took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 16 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 12 ms. + [prof] Fock CS CAM exch took 441 ms. + [prof] Fock CS dft xc took 806 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1262 ms. + [prof] Fields and excitation potential took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 13 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 27 ms. + [prof] Fock CS CAM exch took 452 ms. + [prof] Fock CS dft xc took 811 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1293 ms. + [prof] Fields and excitation potential took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 15 ms. +: 0.20000 1.887601186468E-011 # Magnus interpol (matrix 1 of 1) +: 0.20000 2 # Magnus total interpolations + [prof] Magnus propagation converged after 2 interpolations; took 2636 ms. + [prof] Complete time step took 3882 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 10 ms. + [prof] Fock CS CAM exch took 444 ms. + [prof] Fock CS dft xc took 783 ms. + [prof] Fock CS d2z took 2 ms. + [prof] Fock CS total build took 1241 ms. + [prof] Fields and excitation potential took 3 ms. +: 0.40000 ### Checks passed ### + [prof] Checks took 1253 ms. +: 0.40000 ### No applied E-field ### +: 0.40000 3.607823845298E+002 # Enuc +: 0.40000 -1.250676383872E+003 # Ecore +: 0.40000 5.482348928620E+002 # Ecoul +: 0.40000 -5.305533469906E+001 # Exc(1) +: 0.40000 0.000000000000E+000 # Exc(2) +: 0.40000 -3.947144411790E+002 # Etot +: 0.40000 -4.433786671143E-012 # Eadded +: 0.40000 2.256531278943E+000 -7.747015122348E-001 1.145942923024E+000 # Dipole moment [system] + [prof] Properties took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 16 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 21 ms. + [prof] Fock CS CAM exch took 487 ms. + [prof] Fock CS dft xc took 998 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1511 ms. + [prof] Fields and excitation potential took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 20 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 23 ms. + [prof] Fock CS CAM exch took 570 ms. + [prof] Fock CS dft xc took 884 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1480 ms. + [prof] Fields and excitation potential took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 14 ms. +: 0.40000 2.898126183482E-012 # Magnus interpol (matrix 1 of 1) +: 0.40000 2 # Magnus total interpolations + [prof] Magnus propagation converged after 2 interpolations; took 3084 ms. + [prof] Complete time step took 4341 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 14 ms. + [prof] Fock CS CAM exch took 410 ms. + [prof] Fock CS dft xc took 794 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1220 ms. + [prof] Fields and excitation potential took 3 ms. +: 0.60000 ### Checks passed ### + [prof] Checks took 1229 ms. +: 0.60000 ### No applied E-field ### +: 0.60000 3.607823845298E+002 # Enuc +: 0.60000 -1.250676383867E+003 # Ecore +: 0.60000 5.482348928562E+002 # Ecoul +: 0.60000 -5.305533469801E+001 # Exc(1) +: 0.60000 0.000000000000E+000 # Exc(2) +: 0.60000 -3.947144411790E+002 # Etot +: 0.60000 -6.934897101019E-012 # Eadded +: 0.60000 2.256531277436E+000 -7.747015099085E-001 1.145942921440E+000 # Dipole moment [system] + [prof] Properties took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 12 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 12 ms. + [prof] Fock CS CAM exch took 333 ms. + [prof] Fock CS dft xc took 758 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1106 ms. + [prof] Fields and excitation potential took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 12 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 10 ms. + [prof] Fock CS CAM exch took 372 ms. + [prof] Fock CS dft xc took 753 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1137 ms. + [prof] Fields and excitation potential took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 13 ms. +: 0.60000 2.842925894697E-011 # Magnus interpol (matrix 1 of 1) +: 0.60000 2 # Magnus total interpolations + [prof] Magnus propagation converged after 2 interpolations; took 2313 ms. + [prof] Complete time step took 3545 ms. +: 0.80000 ### Propagation finished ### + +------------------------------------------------------------ +EAF file 0: "./cytosine.aoints.0" size=228589568 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 436 24 0 10440 10440 + data(b): 2.29e+08 1.26e+07 0.00e+00 5.47e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + Parallel integral file used 872 records with 0 large values + + + Task times cpu: 26.6s wall: 26.6s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +heap block 'gridpts', handle 80, address 0x7ff056a04ea8: + type of elements: double precision + number of elements: 33554432 + address of client space: 0x7ff056a04f00 + index for client space: 17583194380179 + total number of bytes: 268435552 +stack block 'at list', handle 99, address 0x7ff0792fffe8: + type of elements: integer + number of elements: 13 + address of client space: 0x7ff079300040 + index for client space: 17583266860469 + total number of bytes: 232 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 1 stack block +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 1 1 + maximum number of blocks 25 57 + current total bytes 268435552 232 + maximum total bytes 637128648 35469416 + maximum total K-bytes 637129 35470 + maximum total M-bytes 638 36 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 55.0s wall: 55.0s diff --git a/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw b/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw new file mode 100644 index 0000000000..4f654d51c5 --- /dev/null +++ b/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw @@ -0,0 +1,115 @@ +## +## Real-time TDDFT QA +## rt_tddft_tcne_spinkick +## +## This tests open shell propagation and spin-dependent excitation +## rules. Here we excite the alpha spin with a positive kick, and the +## beta spin with a negative kick. +## +## Suggested checks: +## nw_rtparse -xdipole -salpha -pz -c myrun.out tcne.out +## nw_rtparse -xdipole -sbeta -pz -c myrun.out tcne.out +## nw_rtparse -xenergy -c myrun.out tcne.out +## nw_rtparse -xS2 -c myrun.out tcne.out +## + +title "Tetracyanoethylene anion" + +echo + +start tcne +echo + + +## +## optimized with cc-pvdz/B3LYP +## +geometry "system" units angstroms noautosym nocenter noautoz + C -1.77576486 0.66496556 0.00004199 + N -2.94676621 0.71379797 0.00004388 + C -0.36046718 0.62491168 0.00003506 + C 0.36049301 -0.62492429 -0.00004895 + C 1.77579907 -0.66504145 -0.00006082 + N 2.94680364 -0.71382258 -0.00006592 + C -0.31262746 -1.87038951 -0.00011201 + N -0.85519492 -2.90926164 -0.00016331 + C 0.31276207 1.87031662 0.00010870 + N 0.85498782 2.90938919 0.00016857 +end + +set geometry "system" + + +## +## C, N: 6-31G +## +basis +C S + 3047.5249000 0.0018347 + 457.3695100 0.0140373 + 103.9486900 0.0688426 + 29.2101550 0.2321844 + 9.2866630 0.4679413 + 3.1639270 0.3623120 +C SP + 7.8682724 -0.1193324 0.0689991 + 1.8812885 -0.1608542 0.3164240 + 0.5442493 1.1434564 0.7443083 +C SP + 0.1687144 1.0000000 1.0000000 +N S + 4173.5110000 0.0018348 + 627.4579000 0.0139950 + 142.9021000 0.0685870 + 40.2343300 0.2322410 + 12.8202100 0.4690700 + 4.3904370 0.3604550 +N SP + 11.6263580 -0.1149610 0.0675800 + 2.7162800 -0.1691180 0.3239070 + 0.7722180 1.1458520 0.7408950 +N SP + 0.2120313 1.0000000 1.0000000 +end + +charge -1 + +dft + mult 2 + odft + xc b3lyp +end +task dft energy + + +## +## Excite alpha and beta spins with different kick excitations. Also +## do full checking. +## +rt_tddft + tmax 5.0 + dt 0.2 + + nrestarts 0 + nchecks * + checklvl 3 + + field "ka" + type delta + polarization z + max 0.001 + spin alpha + end + + field "kb" + type delta + polarization z + max -0.001 + spin beta + end + + excite "system" with "ka" + excite "system" with "kb" +end +task dft rt_tddft + diff --git a/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.out b/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.out new file mode 100644 index 0000000000..b5a0d83a74 --- /dev/null +++ b/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.out @@ -0,0 +1,3321 @@ + argument 1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw + NWChem w/ OpenMP: maximum threads = 1 + + + +============================== echo of input deck ============================== +## +## Real-time TDDFT QA +## rt_tddft_tcne_spinkick +## +## This tests open shell propagation and spin-dependent excitation +## rules. Here we excite the alpha spin with a positive kick, and the +## beta spin with a negative kick. +## +## Suggested checks: +## nw_rtparse -xdipole -salpha -pz -c myrun.out tcne.out +## nw_rtparse -xdipole -sbeta -pz -c myrun.out tcne.out +## nw_rtparse -xenergy -c myrun.out tcne.out +## nw_rtparse -xS2 -c myrun.out tcne.out +## + +title "Tetracyanoethylene anion" + +echo + +start tcne +echo + + +## +## optimized with cc-pvdz/B3LYP +## +geometry "system" units angstroms noautosym nocenter noautoz + C -1.77576486 0.66496556 0.00004199 + N -2.94676621 0.71379797 0.00004388 + C -0.36046718 0.62491168 0.00003506 + C 0.36049301 -0.62492429 -0.00004895 + C 1.77579907 -0.66504145 -0.00006082 + N 2.94680364 -0.71382258 -0.00006592 + C -0.31262746 -1.87038951 -0.00011201 + N -0.85519492 -2.90926164 -0.00016331 + C 0.31276207 1.87031662 0.00010870 + N 0.85498782 2.90938919 0.00016857 +end + +set geometry "system" + + +## +## C, N: 6-31G +## +basis +C S + 3047.5249000 0.0018347 + 457.3695100 0.0140373 + 103.9486900 0.0688426 + 29.2101550 0.2321844 + 9.2866630 0.4679413 + 3.1639270 0.3623120 +C SP + 7.8682724 -0.1193324 0.0689991 + 1.8812885 -0.1608542 0.3164240 + 0.5442493 1.1434564 0.7443083 +C SP + 0.1687144 1.0000000 1.0000000 +N S + 4173.5110000 0.0018348 + 627.4579000 0.0139950 + 142.9021000 0.0685870 + 40.2343300 0.2322410 + 12.8202100 0.4690700 + 4.3904370 0.3604550 +N SP + 11.6263580 -0.1149610 0.0675800 + 2.7162800 -0.1691180 0.3239070 + 0.7722180 1.1458520 0.7408950 +N SP + 0.2120313 1.0000000 1.0000000 +end + +charge -1 + +dft + mult 2 + odft + xc b3lyp +end +task dft energy + + +## +## Excite alpha and beta spins with different kick excitations. Also +## do full checking. +## +rt_tddft + tmax 5.0 + dt 0.2 + + nrestarts 0 + nchecks * + checklvl 3 + + field "ka" + type delta + polarization z + max 0.001 + spin alpha + end + + field "kb" + type delta + polarization z + max -0.001 + spin beta + end + + excite "system" with "ka" + excite "system" with "kb" +end +task dft rt_tddft + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = WE40672 + program = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem + date = Thu Dec 15 12:29:04 2022 + + compiled = Thu_Dec_15_11:12:09_2022 + source = /Users/edo/nwchem/nwchem-edoapra-master + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-4232-g9621f8a386 + ga revision = 5.8.1 + use scalapack = T + input = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw + prefix = tcne. + data base = ./tcne.db + status = startup + nproc = 2 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Tetracyanoethylene anion + ------------------------ + + Scaling coordinates for geometry "system" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "system" -> "" + ----------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -1.77576486 0.66496556 0.00004199 + 2 N 7.0000 -2.94676621 0.71379797 0.00004388 + 3 C 6.0000 -0.36046718 0.62491168 0.00003506 + 4 C 6.0000 0.36049301 -0.62492429 -0.00004895 + 5 C 6.0000 1.77579907 -0.66504145 -0.00006082 + 6 N 7.0000 2.94680364 -0.71382258 -0.00006592 + 7 C 6.0000 -0.31262746 -1.87038951 -0.00011201 + 8 N 7.0000 -0.85519492 -2.90926164 -0.00016331 + 9 C 6.0000 0.31276207 1.87031662 0.00010870 + 10 N 7.0000 0.85498782 2.90938919 0.00016857 + + Atomic Mass + ----------- + + C 12.000000 + N 14.003070 + + + Effective nuclear repulsion energy (a.u.) 372.1695025761 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000373977 -0.0004681985 -0.0006304882 + + + XYZ format geometry + ------------------- + 10 + system + C -1.77576486 0.66496556 0.00004199 + N -2.94676621 0.71379797 0.00004388 + C -0.36046718 0.62491168 0.00003506 + C 0.36049301 -0.62492429 -0.00004895 + C 1.77579907 -0.66504145 -0.00006082 + N 2.94680364 -0.71382258 -0.00006592 + C -0.31262746 -1.87038951 -0.00011201 + N -0.85519492 -2.90926164 -0.00016331 + C 0.31276207 1.87031662 0.00010870 + N 0.85498782 2.90938919 0.00016857 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 N | 1 C | 2.21479 | 1.17202 + 3 C | 1 C | 2.67560 | 1.41586 + 4 C | 3 C | 2.72663 | 1.44287 + 5 C | 4 C | 2.67561 | 1.41587 + 6 N | 5 C | 2.21480 | 1.17202 + 7 C | 4 C | 2.67533 | 1.41572 + 8 N | 7 C | 2.21480 | 1.17202 + 9 C | 3 C | 2.67533 | 1.41572 + 10 N | 9 C | 2.21484 | 1.17204 + ------------------------------------------------------------------------------ + number of included internuclear distances: 9 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 N | 1 C | 3 C | 179.23 + 1 C | 3 C | 4 C | 121.60 + 1 C | 3 C | 9 C | 116.77 + 4 C | 3 C | 9 C | 121.63 + 3 C | 4 C | 5 C | 121.60 + 3 C | 4 C | 7 C | 121.63 + 5 C | 4 C | 7 C | 116.77 + 4 C | 5 C | 6 N | 179.24 + 4 C | 7 C | 8 N | 179.19 + 3 C | 9 C | 10 N | 179.16 + ------------------------------------------------------------------------------ + number of included internuclear angles: 10 + ============================================================================== + + + + Basis "ao basis" -> "" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.04752490E+03 0.001835 + 1 S 4.57369510E+02 0.014037 + 1 S 1.03948690E+02 0.068843 + 1 S 2.92101550E+01 0.232184 + 1 S 9.28666300E+00 0.467941 + 1 S 3.16392700E+00 0.362312 + + 2 S 7.86827240E+00 -0.119332 + 2 S 1.88128850E+00 -0.160854 + 2 S 5.44249300E-01 1.143456 + + 3 P 7.86827240E+00 0.068999 + 3 P 1.88128850E+00 0.316424 + 3 P 5.44249300E-01 0.744308 + + 4 S 1.68714400E-01 1.000000 + + 5 P 1.68714400E-01 1.000000 + + N (Nitrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 4.17351100E+03 0.001835 + 1 S 6.27457900E+02 0.013995 + 1 S 1.42902100E+02 0.068587 + 1 S 4.02343300E+01 0.232241 + 1 S 1.28202100E+01 0.469070 + 1 S 4.39043700E+00 0.360455 + + 2 S 1.16263580E+01 -0.114961 + 2 S 2.71628000E+00 -0.169118 + 2 S 7.72218000E-01 1.145852 + + 3 P 1.16263580E+01 0.067580 + 3 P 2.71628000E+00 0.323907 + 3 P 7.72218000E-01 0.740895 + + 4 S 2.12031300E-01 1.000000 + + 5 P 2.12031300E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C user specified 5 9 3s2p + N user specified 5 9 3s2p + + + + NWChem DFT Module + ----------------- + + + Tetracyanoethylene anion + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C user specified 5 9 3s2p + N user specified 5 9 3s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 10 + No. of electrons : 65 + Alpha electrons : 33 + Beta electrons : 32 + Charge : -1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 90 + number of shells: 50 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 11.0 434 + N 0.65 49 13.0 434 + Grid pruning is: on + Number of quadrature shells: 490 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -443.13647787 + + Renormalizing density from 64.00 to 65 + + Non-variational initial energy + ------------------------------ + + Total energy = -452.235668 + 1-e energy = -1358.711267 + 2-e energy = 534.306096 + HOMO = 0.112393 + LUMO = 0.246090 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./tcne.movecs + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 + + Integral file = ./tcne.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 133 Max. records in file = 58793 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.333D+05 #integrals = 3.737D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./tcne.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 40 Max. recs in file = 313540 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 218 + Stack Space remaining (MW): 26.21 26213292 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -446.8562481235 -8.19D+02 4.11D-02 1.10D+00 1.4 + 3.92D-02 1.10D+00 + d= 0,ls=0.0,diis 2 -443.0832972596 3.77D+00 3.41D-02 9.12D+00 1.9 + 3.27D-02 8.55D+00 + d= 0,ls=0.0,diis 3 -447.4712927300 -4.39D+00 2.85D-03 3.00D-02 2.4 + 2.94D-03 3.23D-02 + d= 0,ls=0.0,diis 4 -447.4848441166 -1.36D-02 8.88D-04 6.19D-03 2.9 + 7.63D-04 4.77D-03 + d= 0,ls=0.0,diis 5 -447.4872892694 -2.45D-03 1.54D-04 2.10D-04 3.5 + 1.58D-04 2.22D-04 + Resetting Diis + d= 0,ls=0.0,diis 6 -447.4874142254 -1.25D-04 1.19D-04 6.30D-05 4.0 + 7.85D-05 6.69D-06 + d= 0,ls=0.0,diis 7 -447.4874628160 -4.86D-05 2.80D-05 1.33D-06 4.5 + 3.54D-05 2.91D-06 + d= 0,ls=0.0,diis 8 -447.4874684459 -5.63D-06 2.67D-05 2.78D-06 5.0 + 9.71D-06 2.44D-07 + d= 0,ls=0.0,diis 9 -447.4874694164 -9.70D-07 2.04D-05 9.74D-07 5.7 + 3.71D-05 3.87D-06 + d= 0,ls=0.0,diis 10 -447.4874719003 -2.48D-06 1.01D-05 4.11D-07 6.2 + 6.55D-06 2.87D-07 + d= 0,ls=0.0,diis 11 -447.4874721256 -2.25D-07 2.28D-06 4.23D-08 6.8 + 2.64D-06 4.80D-08 + + + Total DFT energy = -447.487472125552 + One electron energy = -1351.704249482510 + Coulomb energy = 592.206146435694 + Exchange-Corr. energy = -60.158871654874 + Nuclear repulsion energy = 372.169502576138 + + Numeric. integr. density = 64.999999675724 + + Total iterative time = 6.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.421760D+01 + MO Center= 1.8D+00, 1.2D+00, 5.6D-05, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 -0.714969 10 N s 46 0.679351 6 N s + 10 0.123830 2 N s 64 -0.055321 8 N s + 87 0.039779 10 N s 51 -0.038010 6 N s + 43 0.030968 5 C px 80 -0.028497 9 C py + 83 -0.025008 10 N s + + Vector 2 Occ=1.000000D+00 E=-1.421759D+01 + MO Center= -2.5D+00, 3.6D-01, 2.2D-05, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.926934 2 N s 64 -0.275624 8 N s + 46 -0.233054 6 N s 15 -0.048731 2 N s + 82 -0.039578 10 N s 7 -0.037649 1 C px + 11 0.032144 2 N s + + Vector 3 Occ=1.000000D+00 E=-1.421758D+01 + MO Center= 1.7D+00, 9.7D-01, 4.5D-05, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 0.687144 10 N s 46 0.681682 6 N s + 64 -0.180022 8 N s 10 0.147222 2 N s + 51 -0.031602 6 N s 87 -0.031713 10 N s + + Vector 4 Occ=1.000000D+00 E=-1.421755D+01 + MO Center= -1.0D+00, -2.5D+00, -1.4D-04, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.937856 8 N s 10 0.307891 2 N s + 46 0.102411 6 N s 82 0.078080 10 N s + 69 -0.046165 8 N s 65 0.032216 8 N s + 62 -0.029927 7 C py + + Vector 5 Occ=1.000000D+00 E=-1.012490D+01 + MO Center= 6.3D-03, -1.1D-02, -7.7D-06, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.709667 4 C s 19 0.697466 3 C s + + Vector 6 Occ=1.000000D+00 E=-1.012463D+01 + MO Center= -6.2D-03, 1.1D-02, -6.2D-06, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.709774 3 C s 28 -0.697575 4 C s + 24 -0.034027 3 C s 33 0.033696 4 C s + 20 0.027489 3 C s 29 -0.027064 4 C s + + Vector 7 Occ=1.000000D+00 E=-1.010833D+01 + MO Center= -4.3D-02, -2.7D-01, -2.1D-05, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.558645 7 C s 1 -0.503577 1 C s + 37 -0.504241 5 C s 73 0.413493 9 C s + 34 -0.035303 4 C px 25 0.034251 3 C px + 7 0.028269 1 C px 62 -0.028360 7 C py + 43 -0.028173 5 C px 60 -0.027615 7 C s + + Vector 8 Occ=1.000000D+00 E=-1.010830D+01 + MO Center= -1.5D-01, 9.0D-02, -1.4D-06, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.657114 1 C s 37 -0.588231 5 C s + 73 -0.339351 9 C s 55 0.312578 7 C s + 7 -0.026691 1 C px 2 0.025192 1 C s + + Vector 9 Occ=1.000000D+00 E=-1.010829D+01 + MO Center= 1.7D-01, 7.4D-02, -5.3D-08, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -0.646398 9 C s 55 0.591284 7 C s + 37 0.390265 5 C s 1 -0.265495 1 C s + 33 0.034136 4 C s 24 -0.033065 3 C s + + Vector 10 Occ=1.000000D+00 E=-1.010821D+01 + MO Center= 2.3D-02, 1.0D-01, 6.5D-07, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.535133 9 C s 37 0.487597 5 C s + 1 0.484206 1 C s 55 0.480548 7 C s + + Vector 11 Occ=1.000000D+00 E=-8.107453D-01 + MO Center= 1.2D-04, -9.1D-05, -5.0D-06, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.167228 2 N s 47 0.167250 6 N s + 65 0.167112 8 N s 83 0.167107 10 N s + 15 0.163005 2 N s 51 0.163025 6 N s + 69 0.162878 8 N s 87 0.162890 10 N s + 2 0.157286 1 C s 38 0.157306 5 C s + + Vector 12 Occ=1.000000D+00 E=-8.022360D-01 + MO Center= 2.4D-04, 3.2D-04, -4.8D-06, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.182825 2 N s 47 -0.182850 6 N s + 65 -0.182399 8 N s 83 0.182459 10 N s + 15 0.177566 2 N s 51 -0.177588 6 N s + 69 -0.177174 8 N s 87 0.177227 10 N s + 2 0.151492 1 C s 38 -0.151508 5 C s + + Vector 13 Occ=1.000000D+00 E=-7.980624D-01 + MO Center= 2.0D-04, -4.7D-04, -4.8D-06, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.187907 2 N s 47 -0.187956 6 N s + 65 0.188343 8 N s 83 -0.188288 10 N s + 15 0.183821 2 N s 51 -0.183867 6 N s + 69 0.184268 8 N s 87 -0.184217 10 N s + 2 0.140645 1 C s 38 -0.140677 5 C s + + Vector 14 Occ=1.000000D+00 E=-7.959810D-01 + MO Center= -5.9D-04, 2.7D-04, -4.7D-06, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.190444 2 N s 47 0.190352 6 N s + 65 -0.190498 8 N s 83 -0.190518 10 N s + 15 0.170224 2 N s 51 0.170141 6 N s + 69 -0.170209 8 N s 87 -0.170216 10 N s + 2 0.142437 1 C s 38 0.142363 5 C s + + Vector 15 Occ=1.000000D+00 E=-7.144729D-01 + MO Center= 3.7D-05, -6.2D-05, -6.1D-06, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.273786 3 C s 29 0.273795 4 C s + 24 0.153056 3 C s 33 0.153060 4 C s + 3 0.152287 1 C px 39 -0.152293 5 C px + 58 0.136616 7 C py 76 -0.136613 9 C py + 19 -0.135632 3 C s 28 -0.135636 4 C s + + Vector 16 Occ=1.000000D+00 E=-6.177535D-01 + MO Center= 2.7D-05, -4.6D-05, -6.1D-06, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.233317 3 C s 29 -0.233298 4 C s + 3 0.172899 1 C px 24 0.172492 3 C s + 33 -0.172468 4 C s 39 0.172897 5 C px + 58 -0.142788 7 C py 76 -0.142786 9 C py + 22 0.126488 3 C py 31 0.126520 4 C py + + Vector 17 Occ=1.000000D+00 E=-4.893359D-01 + MO Center= -6.0D-05, 1.2D-04, -6.3D-06, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.253540 3 C px 30 0.253490 4 C px + 3 -0.167003 1 C px 39 -0.166966 5 C px + 58 -0.167131 7 C py 76 -0.167151 9 C py + 22 0.146255 3 C py 31 0.146252 4 C py + 2 -0.127263 1 C s 38 0.127236 5 C s + + Vector 18 Occ=1.000000D+00 E=-4.119654D-01 + MO Center= -2.4D-06, 4.7D-05, -6.5D-06, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.332073 3 C py 31 -0.332054 4 C py + 21 -0.178995 3 C px 30 0.179005 4 C px + 57 0.130662 7 C px 75 -0.130667 9 C px + 60 0.100376 7 C s 78 0.100390 9 C s + 3 0.092373 1 C px 39 -0.092368 5 C px + + Vector 19 Occ=1.000000D+00 E=-4.110288D-01 + MO Center= 1.3D-04, -1.6D-04, -6.3D-06, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.254625 3 C px 30 0.254662 4 C px + 6 0.236688 1 C s 42 0.236706 5 C s + 60 -0.229757 7 C s 78 -0.229737 9 C s + 3 0.188893 1 C px 39 -0.188920 5 C px + 58 -0.175428 7 C py 76 0.175393 9 C py + + Vector 20 Occ=1.000000D+00 E=-3.038171D-01 + MO Center= 4.0D-05, -5.7D-05, -5.8D-06, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.272789 3 C pz 32 0.272798 4 C pz + 5 0.180293 1 C pz 41 0.180299 5 C pz + 59 0.180327 7 C pz 77 0.180315 9 C pz + 27 0.131931 3 C pz 36 0.131938 4 C pz + 14 0.123812 2 N pz 50 0.123818 6 N pz + + Vector 21 Occ=1.000000D+00 E=-2.568349D-01 + MO Center= 1.8D-05, 6.1D-05, -5.3D-06, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.213452 1 C pz 41 -0.213449 5 C pz + 59 -0.213497 7 C pz 77 0.213501 9 C pz + 14 0.191729 2 N pz 50 -0.191731 6 N pz + 68 -0.191762 8 N pz 86 0.191780 10 N pz + 23 0.155466 3 C pz 32 -0.155455 4 C pz + + Vector 22 Occ=1.000000D+00 E=-2.434323D-01 + MO Center= 3.2D-04, 6.3D-03, -3.7D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.227874 8 N py 85 -0.228783 10 N py + 12 0.205597 2 N px 15 -0.204441 2 N s + 48 -0.205461 6 N px 51 -0.204276 6 N s + 69 -0.203929 8 N s 87 -0.204726 10 N s + 24 -0.153428 3 C s 33 -0.152939 4 C s + + Vector 23 Occ=1.000000D+00 E=-2.396074D-01 + MO Center= 5.0D-03, -3.1D-03, -4.3D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.234513 2 N px 48 0.235336 6 N px + 67 -0.226819 8 N py 85 -0.226550 10 N py + 24 -0.221033 3 C s 33 0.221480 4 C s + 15 -0.187068 2 N s 51 0.187763 6 N s + 69 0.186396 8 N s 87 -0.186111 10 N s + + Vector 24 Occ=1.000000D+00 E=-2.382266D-01 + MO Center= -3.6D-03, -7.3D-05, -3.9D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.232418 2 N px 48 0.231850 6 N px + 67 0.176278 8 N py 85 0.176119 10 N py + 69 -0.164558 8 N s 15 -0.163482 2 N s + 87 0.164285 10 N s 51 0.163033 6 N s + 66 0.162433 8 N px 84 0.162451 10 N px + + Vector 25 Occ=1.000000D+00 E=-2.318114D-01 + MO Center= -1.9D-03, -2.7D-03, -3.8D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.243683 2 N px 48 -0.243539 6 N px + 67 -0.200134 8 N py 85 0.199853 10 N py + 15 -0.169900 2 N s 51 -0.169771 6 N s + 69 0.170039 8 N s 87 0.169663 10 N s + 25 0.164803 3 C px 34 -0.164747 4 C px + + Vector 26 Occ=1.000000D+00 E=-2.271835D-01 + MO Center= 5.4D-04, -4.6D-04, -4.9D-06, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.215803 1 C py 13 0.216468 2 N py + 40 0.215894 5 C py 49 0.216566 6 N py + 66 -0.213723 8 N px 84 -0.213710 10 N px + 57 -0.170029 7 C px 75 -0.169982 9 C px + 8 0.136856 1 C py 44 0.136893 5 C py + + Vector 27 Occ=1.000000D+00 E=-2.258882D-01 + MO Center= -1.6D-04, 3.9D-04, -4.8D-06, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.235842 2 N pz 50 -0.235798 6 N pz + 68 0.235722 8 N pz 86 -0.235793 10 N pz + 5 0.206131 1 C pz 41 -0.206085 5 C pz + 59 0.206039 7 C pz 77 -0.206083 9 C pz + 18 0.133000 2 N pz 54 -0.132976 6 N pz + + Vector 28 Occ=1.000000D+00 E=-2.212945D-01 + MO Center= 1.9D-04, -3.7D-04, -5.5D-06, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.240639 2 N pz 50 0.240694 6 N pz + 68 -0.240653 8 N pz 86 -0.240604 10 N pz + 5 0.206783 1 C pz 41 0.206823 5 C pz + 59 -0.206804 7 C pz 77 -0.206743 9 C pz + 18 0.139539 2 N pz 54 0.139571 6 N pz + + Vector 29 Occ=1.000000D+00 E=-2.147208D-01 + MO Center= -8.4D-05, 8.4D-04, -4.9D-06, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.225889 2 N py 49 0.225830 6 N py + 57 0.208564 7 C px 75 0.208680 9 C px + 4 0.190247 1 C py 40 0.190184 5 C py + 67 -0.170222 8 N py 85 -0.170077 10 N py + 66 0.162545 8 N px 84 0.162927 10 N px + + Vector 30 Occ=1.000000D+00 E=-2.135460D-01 + MO Center= -9.1D-04, 2.5D-04, -4.9D-06, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.228148 8 N px 84 -0.228149 10 N px + 13 0.191211 2 N py 49 -0.191006 6 N py + 4 0.166647 1 C py 40 -0.166456 5 C py + 58 -0.166939 7 C py 76 0.166975 9 C py + 22 -0.145040 3 C py 31 0.145032 4 C py + + Vector 31 Occ=1.000000D+00 E=-2.030036D-01 + MO Center= 4.2D-04, -9.4D-04, -4.8D-06, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -0.260341 3 C px 34 0.260328 4 C px + 13 0.245219 2 N py 49 -0.245327 6 N py + 4 0.204348 1 C py 40 -0.204426 5 C py + 57 -0.203526 7 C px 75 0.203396 9 C px + 62 0.200933 7 C py 80 -0.200777 9 C py + + Vector 32 Occ=1.000000D+00 E=-1.441318D-01 + MO Center= -6.0D-05, 1.1D-05, -5.7D-06, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.288642 3 C pz 32 0.288639 4 C pz + 14 -0.237232 2 N pz 50 -0.237221 6 N pz + 68 -0.237276 8 N pz 86 -0.237279 10 N pz + 27 0.216953 3 C pz 36 0.216953 4 C pz + 18 -0.162767 2 N pz 54 -0.162762 6 N pz + + Vector 33 Occ=1.000000D+00 E=-4.134454D-02 + MO Center= -1.5D-06, -1.8D-05, -5.7D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.355293 3 C pz 36 -0.355292 4 C pz + 23 0.338386 3 C pz 32 -0.338392 4 C pz + 14 -0.224111 2 N pz 50 0.224114 6 N pz + 68 0.224212 8 N pz 86 -0.224208 10 N pz + 18 -0.189102 2 N pz 54 0.189108 6 N pz + + Vector 34 Occ=0.000000D+00 E= 1.256628D-01 + MO Center= -6.5D-03, 1.1D-02, -4.6D-06, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.629241 3 C py 35 0.627807 4 C py + 33 0.428672 4 C s 24 -0.424046 3 C s + 25 -0.362484 3 C px 34 -0.361833 4 C px + 80 0.274094 9 C py 62 0.272443 7 C py + 17 -0.244998 2 N py 53 -0.242755 6 N py + + Vector 35 Occ=0.000000D+00 E= 1.275077D-01 + MO Center= 7.1D-03, -1.1D-02, -6.0D-06, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.514635 3 C s 33 0.510548 4 C s + 6 -0.381298 1 C s 42 -0.381775 5 C s + 60 -0.381763 7 C s 78 -0.381365 9 C s + 53 0.260555 6 N py 17 -0.258302 2 N py + 49 0.241394 6 N py 13 -0.239210 2 N py + + Vector 36 Occ=0.000000D+00 E= 1.557115D-01 + MO Center= -3.5D-04, 8.9D-04, -6.2D-06, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.332775 1 C pz 45 -0.332642 5 C pz + 63 0.332473 7 C pz 81 -0.332689 9 C pz + 18 -0.299059 2 N pz 54 0.298923 6 N pz + 72 -0.298789 8 N pz 90 0.298969 10 N pz + 5 0.247514 1 C pz 41 -0.247388 5 C pz + + Vector 37 Occ=0.000000D+00 E= 1.638685D-01 + MO Center= -4.7D-04, -4.5D-04, -3.8D-06, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.372508 7 C px 79 0.372441 9 C px + 25 0.351695 3 C px 34 0.351740 4 C px + 7 0.349324 1 C px 43 0.349424 5 C px + 6 0.319567 1 C s 42 -0.319592 5 C s + 60 0.317986 7 C s 78 -0.317709 9 C s + + Vector 38 Occ=0.000000D+00 E= 1.737192D-01 + MO Center= 5.1D-04, -8.3D-04, -5.7D-06, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.317606 1 C pz 45 0.317806 5 C pz + 63 -0.317754 7 C pz 81 -0.317578 9 C pz + 18 -0.292014 2 N pz 54 -0.292186 6 N pz + 72 0.292144 8 N pz 90 0.291970 10 N pz + 5 0.281652 1 C pz 41 0.281810 5 C pz + + Vector 39 Occ=0.000000D+00 E= 2.149534D-01 + MO Center= 8.9D-05, 8.5D-05, -4.7D-06, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.318511 1 C py 40 -0.318552 5 C py + 61 -0.312712 7 C px 79 0.313124 9 C px + 8 0.302657 1 C py 44 -0.302547 5 C py + 57 -0.301677 7 C px 75 0.301722 9 C px + 17 -0.287106 2 N py 53 0.287058 6 N py + + Vector 40 Occ=0.000000D+00 E= 2.270215D-01 + MO Center= -8.5D-05, -1.7D-04, -6.5D-06, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.393913 1 C pz 45 0.393903 5 C pz + 63 0.393999 7 C pz 81 0.393935 9 C pz + 18 -0.282952 2 N pz 54 -0.282934 6 N pz + 72 -0.283004 8 N pz 90 -0.282942 10 N pz + 27 -0.279850 3 C pz 36 -0.279885 4 C pz + + Vector 41 Occ=0.000000D+00 E= 2.916516D-01 + MO Center= 6.8D-04, -1.1D-03, -4.8D-06, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.463657 1 C s 42 1.465140 5 C s + 60 1.464397 7 C s 78 1.463124 9 C s + 15 -1.214403 2 N s 51 -1.215273 6 N s + 69 -1.216470 8 N s 87 -1.215300 10 N s + 7 -0.786450 1 C px 43 0.786838 5 C px + + Vector 42 Occ=0.000000D+00 E= 3.040320D-01 + MO Center= -5.7D-04, 1.3D-03, -3.3D-05, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 -1.324720 7 C s 78 1.326204 9 C s + 6 1.308791 1 C s 42 -1.307470 5 C s + 69 1.203182 8 N s 87 -1.204808 10 N s + 15 -1.188112 2 N s 51 1.187199 6 N s + 7 -0.845358 1 C px 43 -0.844875 5 C px + + Vector 43 Occ=0.000000D+00 E= 3.091145D-01 + MO Center= -2.5D-04, 2.1D-04, -5.9D-06, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -1.295916 2 N s 51 1.295488 6 N s + 6 1.288519 1 C s 42 -1.288267 5 C s + 69 -1.279630 8 N s 87 1.279953 10 N s + 60 1.270901 7 C s 78 -1.270953 9 C s + 7 -1.012912 1 C px 43 -1.012515 5 C px + + Vector 44 Occ=0.000000D+00 E= 3.162421D-01 + MO Center= -5.8D-05, 1.9D-05, 2.2D-05, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.553326 3 C pz 36 -0.553310 4 C pz + 23 0.423221 3 C pz 32 -0.423194 4 C pz + 9 -0.415661 1 C pz 45 0.415626 5 C pz + 63 0.415809 7 C pz 81 -0.415811 9 C pz + 5 -0.262325 1 C pz 41 0.262296 5 C pz + + Vector 45 Occ=0.000000D+00 E= 4.191110D-01 + MO Center= 1.6D-05, -3.7D-04, -3.6D-06, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.579290 1 C px 43 -2.579484 5 C px + 62 -2.330516 7 C py 80 2.330349 9 C py + 15 2.300189 2 N s 51 2.300387 6 N s + 69 -2.303777 8 N s 87 -2.303172 10 N s + 25 1.924088 3 C px 34 -1.923765 4 C px + + Vector 46 Occ=0.000000D+00 E= 4.907123D-01 + MO Center= -7.0D-05, -7.5D-06, -6.3D-06, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.769284 1 C px 43 2.768267 5 C px + 62 2.563024 7 C py 80 2.563705 9 C py + 69 2.174604 8 N s 87 -2.175151 10 N s + 15 2.162309 2 N s 51 -2.161690 6 N s + 25 1.941544 3 C px 34 1.940386 4 C px + + Vector 47 Occ=0.000000D+00 E= 4.959077D-01 + MO Center= 1.7D-04, -1.5D-04, -4.8D-06, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 5.017836 3 C s 33 -5.019396 4 C s + 7 -2.124740 1 C px 43 -2.126025 5 C px + 62 2.060029 7 C py 80 2.060186 9 C py + 15 -1.872526 2 N s 51 1.873294 6 N s + 69 1.859182 8 N s 87 -1.859214 10 N s + + Vector 48 Occ=0.000000D+00 E= 5.199373D-01 + MO Center= -2.1D-06, 3.8D-04, -7.1D-06, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 4.853688 3 C s 33 4.851756 4 C s + 7 -2.837833 1 C px 43 2.837612 5 C px + 62 -2.291160 7 C py 80 2.291966 9 C py + 15 -2.261245 2 N s 51 -2.260997 6 N s + 69 -2.256938 8 N s 87 -2.257316 10 N s + + Vector 49 Occ=0.000000D+00 E= 6.016507D-01 + MO Center= -5.9D-05, 1.4D-04, -3.0D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 5.416602 3 C px 34 -5.415099 4 C px + 7 4.414396 1 C px 43 -4.413264 5 C px + 62 -4.170928 7 C py 80 4.172200 9 C py + 26 3.126053 3 C py 35 -3.126054 4 C py + 69 -2.552168 8 N s 87 -2.553289 10 N s + + Vector 50 Occ=0.000000D+00 E= 6.058368D-01 + MO Center= 3.4D-05, -6.5D-05, -3.6D-06, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.423491 1 C pz 41 0.423494 5 C pz + 59 0.423479 7 C pz 77 0.423465 9 C pz + 23 0.403680 3 C pz 32 0.403694 4 C pz + 9 -0.371194 1 C pz 45 -0.371185 5 C pz + 63 -0.371225 7 C pz 81 -0.371211 9 C pz + + Vector 51 Occ=0.000000D+00 E= 6.140547D-01 + MO Center= 7.5D-05, -3.4D-04, -2.9D-06, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.479336 3 C py 35 3.480425 4 C py + 7 -2.990226 1 C px 43 -2.991113 5 C px + 62 2.320247 7 C py 80 2.318420 9 C py + 15 -2.120907 2 N s 51 2.121647 6 N s + 69 2.122745 8 N s 87 -2.120642 10 N s + + Vector 52 Occ=0.000000D+00 E= 6.422923D-01 + MO Center= -2.0D-05, -7.8D-05, -4.9D-06, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.678917 7 C py 80 -0.678489 9 C py + 24 -0.573741 3 C s 33 -0.574084 4 C s + 15 0.547528 2 N s 51 0.547499 6 N s + 69 0.548559 8 N s 87 0.548123 10 N s + 7 0.506060 1 C px 43 -0.506041 5 C px + + Vector 53 Occ=0.000000D+00 E= 6.753134D-01 + MO Center= 1.9D-05, -3.9D-05, -7.6D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.529877 1 C pz 45 -0.529877 5 C pz + 63 -0.529589 7 C pz 81 0.529534 9 C pz + 5 -0.471882 1 C pz 41 0.471881 5 C pz + 59 0.471628 7 C pz 77 -0.471596 9 C pz + 23 -0.236665 3 C pz 32 0.236614 4 C pz + + Vector 54 Occ=0.000000D+00 E= 6.831411D-01 + MO Center= 6.3D-05, -3.3D-05, -5.5D-06, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.590792 1 C pz 45 -0.590812 5 C pz + 63 0.591020 7 C pz 81 -0.591041 9 C pz + 5 -0.495263 1 C pz 41 0.495271 5 C pz + 59 -0.495468 7 C pz 77 0.495496 9 C pz + 14 -0.137405 2 N pz 50 0.137417 6 N pz + + Vector 55 Occ=0.000000D+00 E= 6.995131D-01 + MO Center= 1.3D-04, -2.6D-04, -5.0D-06, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 1.590791 7 C py 80 1.590833 9 C py + 7 1.476173 1 C px 43 1.475587 5 C px + 15 1.224043 2 N s 51 -1.223818 6 N s + 69 1.223148 8 N s 87 -1.223091 10 N s + 25 0.848999 3 C px 34 0.848303 4 C px + + Vector 56 Occ=0.000000D+00 E= 7.247813D-01 + MO Center= -1.7D-04, 6.5D-04, -4.8D-06, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.115278 3 C s 33 1.114000 4 C s + 7 1.038587 1 C px 43 1.037197 5 C px + 61 -0.949031 7 C px 79 -0.949587 9 C px + 15 0.897436 2 N s 51 -0.896444 6 N s + 69 -0.897915 8 N s 87 0.898805 10 N s + + Vector 57 Occ=0.000000D+00 E= 7.404414D-01 + MO Center= 7.9D-04, -6.7D-04, -8.3D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.557417 3 C s 33 -1.557811 4 C s + 7 1.510081 1 C px 43 -1.511091 5 C px + 62 1.263206 7 C py 80 -1.263191 9 C py + 15 1.060430 2 N s 51 1.061430 6 N s + 69 1.061524 8 N s 87 1.060938 10 N s + + Vector 58 Occ=0.000000D+00 E= 7.613719D-01 + MO Center= 3.8D-05, 4.7D-05, -8.0D-06, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.521892 1 C pz 45 0.521901 5 C pz + 63 -0.521966 7 C pz 81 -0.521949 9 C pz + 5 -0.422271 1 C pz 41 -0.422272 5 C pz + 59 0.422307 7 C pz 77 0.422317 9 C pz + 14 -0.275593 2 N pz 50 -0.275596 6 N pz + + Vector 59 Occ=0.000000D+00 E= 7.791527D-01 + MO Center= 4.5D-04, -7.8D-04, -4.5D-06, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.420845 3 C px 34 -1.421188 4 C px + 6 1.368644 1 C s 42 1.368985 5 C s + 60 -1.370005 7 C s 78 -1.369691 9 C s + 16 -0.859340 2 N px 52 0.859742 6 N px + 26 0.820765 3 C py 35 -0.820439 4 C py + + Vector 60 Occ=0.000000D+00 E= 7.922438D-01 + MO Center= -7.3D-05, 9.8D-04, -3.8D-06, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.723042 2 N px 52 0.722898 6 N px + 6 -0.632319 1 C s 42 0.631912 5 C s + 60 -0.630838 7 C s 78 0.631591 9 C s + 62 -0.599705 7 C py 71 0.597822 8 N py + 80 -0.600530 9 C py 89 0.598289 10 N py + + Vector 61 Occ=0.000000D+00 E= 7.967857D-01 + MO Center= -1.5D-03, 1.7D-03, -6.6D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.105742 3 C s 33 1.104914 4 C s + 7 -0.685791 1 C px 43 0.685440 5 C px + 16 0.676751 2 N px 52 -0.675499 6 N px + 71 0.594579 8 N py 89 -0.595140 10 N py + 62 -0.572891 7 C py 80 0.573721 9 C py + + Vector 62 Occ=0.000000D+00 E= 8.026539D-01 + MO Center= 3.5D-05, 5.8D-05, -2.2D-06, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.838952 3 C pz 36 0.839085 4 C pz + 23 -0.578203 3 C pz 32 -0.578249 4 C pz + 9 -0.484217 1 C pz 45 -0.484222 5 C pz + 63 -0.484164 7 C pz 81 -0.484084 9 C pz + 14 0.245566 2 N pz 50 0.245557 6 N pz + + Vector 63 Occ=0.000000D+00 E= 8.106115D-01 + MO Center= 1.6D-03, -1.5D-03, -3.7D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.719981 3 C s 33 -1.722017 4 C s + 7 -1.175493 1 C px 43 -1.177208 5 C px + 26 0.942894 3 C py 35 0.943652 4 C py + 62 0.913848 7 C py 80 0.912830 9 C py + 61 0.797189 7 C px 79 0.796672 9 C px + + Vector 64 Occ=0.000000D+00 E= 8.266454D-01 + MO Center= -9.8D-04, 8.3D-04, -5.9D-06, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.988781 1 C px 43 0.988018 5 C px + 62 0.762123 7 C py 80 0.761269 9 C py + 61 0.623414 7 C px 79 0.623309 9 C px + 15 0.566300 2 N s 51 -0.566043 6 N s + 69 0.561343 8 N s 87 -0.561034 10 N s + + Vector 65 Occ=0.000000D+00 E= 8.534126D-01 + MO Center= -3.8D-04, -1.2D-03, -4.9D-06, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.601773 1 C px 43 -0.602360 5 C px + 25 0.583525 3 C px 34 -0.582219 4 C px + 61 -0.487827 7 C px 79 0.485919 9 C px + 17 0.423221 2 N py 53 -0.423394 6 N py + 13 -0.420400 2 N py 49 0.420547 6 N py + + Vector 66 Occ=0.000000D+00 E= 8.687395D-01 + MO Center= 1.6D-04, 3.3D-04, -9.1D-06, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.583352 3 C s 33 -1.582672 4 C s + 26 -1.256838 3 C py 35 -1.257282 4 C py + 62 0.843104 7 C py 80 0.844025 9 C py + 7 -0.764866 1 C px 43 -0.764635 5 C px + 25 0.726456 3 C px 34 0.725998 4 C px + + Vector 67 Occ=0.000000D+00 E= 8.901550D-01 + MO Center= 3.5D-05, -2.1D-05, -7.8D-06, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.917390 3 C pz 36 -0.917404 4 C pz + 23 -0.441112 3 C pz 32 0.441121 4 C pz + 18 -0.435923 2 N pz 54 0.435963 6 N pz + 72 0.436238 8 N pz 90 -0.436253 10 N pz + 14 0.407579 2 N pz 50 -0.407603 6 N pz + + Vector 68 Occ=0.000000D+00 E= 9.224161D-01 + MO Center= 5.5D-04, -3.6D-04, -5.6D-06, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.517059 2 N py 53 -0.517575 6 N py + 70 0.447976 8 N px 88 -0.447748 10 N px + 13 -0.432123 2 N py 49 0.432434 6 N py + 26 -0.361311 3 C py 35 0.360380 4 C py + 66 -0.342364 8 N px 84 0.342177 10 N px + + Vector 69 Occ=0.000000D+00 E= 9.229735D-01 + MO Center= 1.9D-04, 6.3D-04, -3.1D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.691815 2 N pz 54 -0.691863 6 N pz + 72 0.691240 8 N pz 90 -0.691587 10 N pz + 14 -0.473067 2 N pz 50 0.473084 6 N pz + 68 -0.472667 8 N pz 86 0.472859 10 N pz + 9 -0.463859 1 C pz 45 0.463926 5 C pz + + Vector 70 Occ=0.000000D+00 E= 9.582677D-01 + MO Center= -3.7D-04, -5.0D-04, -5.1D-06, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.728923 1 C pz 18 -0.730638 2 N pz + 45 0.728938 5 C pz 54 -0.730560 6 N pz + 63 0.728778 7 C pz 72 -0.730444 8 N pz + 81 0.728430 9 C pz 90 -0.730113 10 N pz + 27 -0.663410 3 C pz 36 -0.663884 4 C pz + + Vector 71 Occ=0.000000D+00 E= 9.727330D-01 + MO Center= -5.1D-04, 3.4D-04, -4.5D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.973046 3 C py 35 2.973650 4 C py + 25 -1.714032 3 C px 34 -1.714978 4 C px + 61 1.270361 7 C px 79 1.270015 9 C px + 8 -1.077759 1 C py 44 -1.077460 5 C py + 6 -0.882053 1 C s 42 0.882863 5 C s + + Vector 72 Occ=0.000000D+00 E= 9.872304D-01 + MO Center= 1.7D-04, -4.1D-04, -5.4D-06, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.728637 1 C pz 45 0.728833 5 C pz + 63 -0.729132 7 C pz 81 -0.729004 9 C pz + 18 -0.706745 2 N pz 54 -0.706907 6 N pz + 72 0.707248 8 N pz 90 0.707059 10 N pz + 14 0.408612 2 N pz 50 0.408697 6 N pz + + Vector 73 Occ=0.000000D+00 E= 1.024696D+00 + MO Center= -8.6D-06, -7.3D-04, -4.5D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.030712 3 C px 34 1.031591 4 C px + 8 -0.901509 1 C py 44 -0.901309 5 C py + 62 0.804856 7 C py 80 0.805249 9 C py + 17 0.744012 2 N py 53 0.743906 6 N py + 70 0.638289 8 N px 88 0.638004 10 N px + + Vector 74 Occ=0.000000D+00 E= 1.052161D+00 + MO Center= 6.3D-04, 7.1D-04, -6.0D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.901284 3 C s 33 3.900042 4 C s + 26 2.280789 3 C py 35 -2.282683 4 C py + 6 -1.515152 1 C s 42 -1.515023 5 C s + 60 -1.509920 7 C s 78 -1.509329 9 C s + 25 -1.320646 3 C px 34 1.320776 4 C px + + Vector 75 Occ=0.000000D+00 E= 1.063785D+00 + MO Center= -1.6D-04, 2.6D-04, -3.1D-06, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 2.240893 3 C pz 36 -2.240623 4 C pz + 9 -1.195438 1 C pz 45 1.195197 5 C pz + 63 1.195672 7 C pz 81 -1.195891 9 C pz + 18 0.712267 2 N pz 54 -0.712093 6 N pz + 72 -0.712453 8 N pz 90 0.712602 10 N pz + + Vector 76 Occ=0.000000D+00 E= 1.081274D+00 + MO Center= -3.8D-04, 3.9D-04, -5.9D-06, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.368105 1 C s 42 1.367972 5 C s + 60 -1.373916 7 C s 78 -1.373878 9 C s + 25 0.978264 3 C px 34 -0.978483 4 C px + 7 0.696897 1 C px 43 -0.696923 5 C px + 62 -0.687928 7 C py 80 0.687573 9 C py + + Vector 77 Occ=0.000000D+00 E= 1.132085D+00 + MO Center= -1.1D-04, 2.2D-04, -5.4D-06, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.936789 3 C px 34 -1.935853 4 C px + 8 -1.475464 1 C py 44 1.474849 5 C py + 62 -1.256216 7 C py 80 1.256434 9 C py + 60 -1.214221 7 C s 78 -1.215874 9 C s + 6 1.199811 1 C s 42 1.198970 5 C s + + Vector 78 Occ=0.000000D+00 E= 1.152960D+00 + MO Center= 5.0D-03, 2.4D-03, -6.0D-06, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.175082 4 C px 25 1.164495 3 C px + 42 -1.068703 5 C s 6 1.047882 1 C s + 78 -1.049830 9 C s 60 1.033137 7 C s + 26 0.652862 3 C py 35 0.641105 4 C py + 21 -0.574605 3 C px 30 -0.575745 4 C px + + Vector 79 Occ=0.000000D+00 E= 1.154985D+00 + MO Center= -2.4D-03, -8.0D-03, -6.6D-06, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 4.922184 3 C s 33 4.910340 4 C s + 6 -1.995835 1 C s 42 -1.993897 5 C s + 60 -1.994477 7 C s 78 -1.977321 9 C s + 7 -1.528223 1 C px 43 1.527698 5 C px + 20 -1.449783 3 C s 29 -1.451453 4 C s + + Vector 80 Occ=0.000000D+00 E= 1.161270D+00 + MO Center= -2.1D-03, 4.1D-03, -2.7D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.876678 3 C py 35 2.867437 4 C py + 33 1.667357 4 C s 25 -1.650560 3 C px + 34 -1.643585 4 C px 24 -1.630614 3 C s + 78 -1.161158 9 C s 6 -1.145343 1 C s + 60 1.147080 7 C s 42 1.130020 5 C s + + Vector 81 Occ=0.000000D+00 E= 1.194618D+00 + MO Center= -7.1D-04, 8.8D-04, -6.0D-06, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.853840 3 C s 33 1.853125 4 C s + 62 -1.255742 7 C py 80 1.255632 9 C py + 7 -1.211341 1 C px 43 1.211473 5 C px + 15 -0.790137 2 N s 51 -0.789698 6 N s + 69 -0.789398 8 N s 87 -0.789333 10 N s + + Vector 82 Occ=0.000000D+00 E= 1.314342D+00 + MO Center= 7.8D-04, 2.9D-04, -9.3D-06, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 5.748042 3 C s 33 -5.748755 4 C s + 26 -5.199543 3 C py 35 -5.200310 4 C py + 25 2.995575 3 C px 34 2.994011 4 C px + 20 -1.374107 3 C s 29 1.374565 4 C s + 60 -1.270763 7 C s 78 1.272058 9 C s + + Vector 83 Occ=0.000000D+00 E= 1.357468D+00 + MO Center= -6.5D-04, -5.1D-04, -4.0D-06, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.790924 3 C px 34 -1.794726 4 C px + 26 1.039693 3 C py 35 -1.033824 4 C py + 2 0.711297 1 C s 38 0.711052 5 C s + 56 -0.710599 7 C s 74 -0.710366 9 C s + 21 -0.463487 3 C px 30 0.463884 4 C px + + Vector 84 Occ=0.000000D+00 E= 1.484991D+00 + MO Center= 1.7D-04, -2.6D-04, -7.2D-06, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.529789 1 C s 42 -3.530835 5 C s + 60 3.527878 7 C s 78 -3.526379 9 C s + 25 2.555617 3 C px 34 2.557014 4 C px + 7 2.066917 1 C px 43 2.067559 5 C px + 62 1.860889 7 C py 80 1.859984 9 C py + + Vector 85 Occ=0.000000D+00 E= 1.613326D+00 + MO Center= -3.1D-04, 2.3D-04, -6.6D-06, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 7.635987 3 C s 33 -7.638124 4 C s + 6 -3.849744 1 C s 42 3.846149 5 C s + 60 3.848006 7 C s 78 -3.845881 9 C s + 7 -2.156140 1 C px 43 -2.155277 5 C px + 62 2.050752 7 C py 80 2.046487 9 C py + + Vector 86 Occ=0.000000D+00 E= 1.684840D+00 + MO Center= 1.5D-04, 3.1D-04, -9.8D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 11.670780 3 C px 34 -11.669552 4 C px + 6 8.447514 1 C s 42 8.447219 5 C s + 60 -8.456543 7 C s 78 -8.458216 9 C s + 26 6.737298 3 C py 35 -6.737853 4 C py + 7 5.194012 1 C px 43 -5.194950 5 C px + + Vector 87 Occ=0.000000D+00 E= 1.761835D+00 + MO Center= 1.6D-04, -2.6D-04, -4.2D-06, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.967112 2 N s 51 4.967533 6 N s + 69 4.972666 8 N s 87 4.972622 10 N s + 24 -4.300913 3 C s 33 -4.294760 4 C s + 7 3.839937 1 C px 43 -3.839457 5 C px + 62 3.405863 7 C py 80 -3.407803 9 C py + + Vector 88 Occ=0.000000D+00 E= 1.884450D+00 + MO Center= 5.7D-04, -1.1D-03, -5.0D-06, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 5.749750 1 C px 43 5.751002 5 C px + 15 5.719196 2 N s 51 -5.722366 6 N s + 69 5.701156 8 N s 87 -5.697592 10 N s + 62 5.234685 7 C py 80 5.233777 9 C py + 25 3.311023 3 C px 34 3.307938 4 C px + + Vector 89 Occ=0.000000D+00 E= 1.968167D+00 + MO Center= 4.0D-04, 1.6D-05, -4.9D-06, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 8.825737 3 C s 33 -8.827736 4 C s + 7 -6.922424 1 C px 43 -6.925328 5 C px + 15 -6.529475 2 N s 51 6.531440 6 N s + 69 6.550632 8 N s 87 -6.550973 10 N s + 62 5.994734 7 C py 80 5.996443 9 C py + + Vector 90 Occ=0.000000D+00 E= 1.979654D+00 + MO Center= -9.9D-04, 9.4D-04, -4.5D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 7.673029 1 C px 43 -7.666898 5 C px + 25 7.240842 3 C px 34 -7.234629 4 C px + 62 -6.887165 7 C py 80 6.891707 9 C py + 15 6.751876 2 N s 51 6.746098 6 N s + 69 -6.746150 8 N s 87 -6.749495 10 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.421431D+01 + MO Center= 1.9D+00, 9.4D-01, 4.2D-05, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.721440 6 N s 82 -0.668647 10 N s + 10 0.140093 2 N s 64 -0.063129 8 N s + 51 -0.039689 6 N s 87 0.037401 10 N s + 43 0.032084 5 C px 80 -0.027025 9 C py + 47 0.025016 6 N s + + Vector 2 Occ=1.000000D+00 E=-1.421430D+01 + MO Center= -2.4D+00, 4.1D-01, 2.5D-05, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.931281 2 N s 46 -0.246646 6 N s + 64 -0.246449 8 N s 15 -0.048533 2 N s + 82 -0.047735 10 N s 7 -0.037407 1 C px + 11 0.032028 2 N s + + Vector 3 Occ=1.000000D+00 E=-1.421429D+01 + MO Center= 1.6D+00, 1.2D+00, 6.1D-05, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 0.732313 10 N s 46 0.632770 6 N s + 64 -0.169184 8 N s 10 0.160372 2 N s + 87 -0.034017 10 N s 51 -0.028698 6 N s + + Vector 4 Occ=1.000000D+00 E=-1.421426D+01 + MO Center= -9.8D-01, -2.6D+00, -1.4D-04, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.947496 8 N s 10 0.280115 2 N s + 46 0.096881 6 N s 82 0.073782 10 N s + 69 -0.046512 8 N s 65 0.032305 8 N s + 62 -0.030233 7 C py + + Vector 5 Occ=1.000000D+00 E=-1.012022D+01 + MO Center= 5.2D-03, -9.0D-03, -7.5D-06, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.708568 4 C s 19 0.698461 3 C s + + Vector 6 Occ=1.000000D+00 E=-1.011991D+01 + MO Center= -5.2D-03, 9.0D-03, -6.3D-06, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.708681 3 C s 28 -0.698576 4 C s + 24 -0.034235 3 C s 33 0.033961 4 C s + 20 0.027096 3 C s 29 -0.026749 4 C s + + Vector 7 Occ=1.000000D+00 E=-1.010947D+01 + MO Center= -2.8D-02, -2.7D-01, -2.2D-05, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.558848 7 C s 37 -0.506761 5 C s + 1 -0.498142 1 C s 73 0.416669 9 C s + 34 -0.035440 4 C px 25 0.034228 3 C px + 43 -0.028377 5 C px 62 -0.028398 7 C py + 7 0.028148 1 C px 60 -0.027647 7 C s + + Vector 8 Occ=1.000000D+00 E=-1.010945D+01 + MO Center= -1.7D-01, 1.2D-01, 1.1D-06, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.630231 1 C s 37 -0.547578 5 C s + 73 -0.401127 9 C s 55 0.364307 7 C s + 7 -0.025708 1 C px + + Vector 9 Occ=1.000000D+00 E=-1.010943D+01 + MO Center= 1.7D-01, 4.9D-02, -2.2D-06, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -0.609740 9 C s 55 0.561390 7 C s + 37 0.441240 5 C s 1 -0.328936 1 C s + 33 0.035315 4 C s 24 -0.034318 3 C s + + Vector 10 Occ=1.000000D+00 E=-1.010935D+01 + MO Center= 2.1D-02, 1.0D-01, 5.1D-07, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.532751 9 C s 1 0.486401 1 C s + 37 0.488653 5 C s 55 0.479513 7 C s + + Vector 11 Occ=1.000000D+00 E=-8.056048D-01 + MO Center= 9.6D-05, -9.0D-05, -5.0D-06, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.165970 2 N s 47 0.165988 6 N s + 65 0.165796 8 N s 83 0.165791 10 N s + 2 0.160277 1 C s 15 0.160206 2 N s + 38 0.160293 5 C s 51 0.160222 6 N s + 56 0.160160 7 C s 69 0.160021 8 N s + + Vector 12 Occ=1.000000D+00 E=-7.974581D-01 + MO Center= 1.9D-04, 2.7D-04, -4.9D-06, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.180121 2 N s 47 -0.180140 6 N s + 65 -0.179495 8 N s 83 0.179545 10 N s + 15 0.173251 2 N s 51 -0.173267 6 N s + 69 -0.172672 8 N s 87 0.172717 10 N s + 2 0.154623 1 C s 38 -0.154636 5 C s + + Vector 13 Occ=1.000000D+00 E=-7.933701D-01 + MO Center= 1.8D-04, -3.9D-04, -4.8D-06, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.184854 2 N s 47 -0.184896 6 N s + 65 0.185472 8 N s 83 -0.185428 10 N s + 15 0.177054 2 N s 51 -0.177093 6 N s + 69 0.177671 8 N s 87 -0.177632 10 N s + 2 0.144075 1 C s 38 -0.144105 5 C s + + Vector 14 Occ=1.000000D+00 E=-7.911513D-01 + MO Center= -4.9D-04, 2.3D-04, -4.8D-06, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.187512 2 N s 47 0.187436 6 N s + 65 -0.187620 8 N s 83 -0.187638 10 N s + 15 0.164461 2 N s 51 0.164395 6 N s + 69 -0.164500 8 N s 87 -0.164506 10 N s + 2 0.145728 1 C s 38 0.145664 5 C s + + Vector 15 Occ=1.000000D+00 E=-7.030480D-01 + MO Center= 3.7D-05, -5.5D-05, -6.1D-06, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.273241 3 C s 29 0.273248 4 C s + 3 0.154972 1 C px 39 -0.154978 5 C px + 58 0.139128 7 C py 76 -0.139126 9 C py + 19 -0.135117 3 C s 28 -0.135120 4 C s + 24 0.125448 3 C s 33 0.125444 4 C s + + Vector 16 Occ=1.000000D+00 E=-6.064942D-01 + MO Center= 3.2D-05, -5.6D-05, -6.1D-06, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.231931 3 C s 29 -0.231914 4 C s + 3 0.177737 1 C px 39 0.177736 5 C px + 58 -0.146565 7 C py 76 -0.146562 9 C py + 22 0.126507 3 C py 31 0.126541 4 C py + 24 0.118540 3 C s 33 -0.118511 4 C s + + Vector 17 Occ=1.000000D+00 E=-4.862252D-01 + MO Center= -6.3D-05, 1.2D-04, -6.3D-06, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.250300 3 C px 30 0.250249 4 C px + 3 -0.170259 1 C px 39 -0.170220 5 C px + 58 -0.170356 7 C py 76 -0.170378 9 C py + 22 0.144385 3 C py 31 0.144382 4 C py + 2 -0.127839 1 C s 38 0.127812 5 C s + + Vector 18 Occ=1.000000D+00 E=-4.087935D-01 + MO Center= -3.2D-06, 5.5D-05, -6.4D-06, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.335876 3 C py 31 -0.335858 4 C py + 21 -0.164981 3 C px 30 0.164988 4 C px + 57 0.136574 7 C px 75 -0.136580 9 C px + 60 0.115366 7 C s 78 0.115380 9 C s + 56 0.099273 7 C s 74 0.099277 9 C s + + Vector 19 Occ=1.000000D+00 E=-4.083952D-01 + MO Center= 1.3D-04, -1.7D-04, -6.3D-06, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.260457 3 C px 30 0.260495 4 C px + 6 0.249175 1 C s 42 0.249192 5 C s + 60 -0.232576 7 C s 78 -0.232555 9 C s + 3 0.197401 1 C px 39 -0.197430 5 C px + 58 -0.176478 7 C py 76 0.176440 9 C py + + Vector 20 Occ=1.000000D+00 E=-2.861833D-01 + MO Center= 3.3D-05, -4.8D-05, -5.6D-06, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.239631 3 C pz 32 0.239635 4 C pz + 5 0.194213 1 C pz 41 0.194218 5 C pz + 59 0.194235 7 C pz 77 0.194224 9 C pz + 14 0.128903 2 N pz 50 0.128907 6 N pz + 68 0.128894 8 N pz 86 0.128893 10 N pz + + Vector 21 Occ=1.000000D+00 E=-2.432194D-01 + MO Center= 1.3D-05, 3.6D-05, -5.2D-06, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.223068 1 C pz 41 -0.223066 5 C pz + 59 -0.223058 7 C pz 77 0.223058 9 C pz + 14 0.187462 2 N pz 50 -0.187462 6 N pz + 68 -0.187417 8 N pz 86 0.187431 10 N pz + 9 0.131256 1 C pz 45 -0.131257 5 C pz + + Vector 22 Occ=1.000000D+00 E=-2.386298D-01 + MO Center= 1.9D-04, 5.6D-03, -3.8D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.224351 8 N py 85 -0.225162 10 N py + 15 -0.198872 2 N s 51 -0.198733 6 N s + 69 -0.198391 8 N s 87 -0.199089 10 N s + 12 0.196678 2 N px 48 -0.196573 6 N px + 24 -0.150292 3 C s 33 -0.149883 4 C s + + Vector 23 Occ=1.000000D+00 E=-2.341239D-01 + MO Center= 4.7D-03, -2.7D-03, -4.5D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -0.229975 8 N py 85 -0.229761 10 N py + 12 0.226159 2 N px 48 0.226908 6 N px + 24 -0.211203 3 C s 33 0.211610 4 C s + 15 -0.176952 2 N s 51 0.177578 6 N s + 69 0.175232 8 N s 87 -0.175014 10 N s + + Vector 24 Occ=1.000000D+00 E=-2.331379D-01 + MO Center= -3.0D-03, 4.0D-05, -4.0D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.225743 2 N px 48 0.225248 6 N px + 66 0.169304 8 N px 84 0.169342 10 N px + 67 0.166161 8 N py 85 0.166032 10 N py + 69 -0.156245 8 N s 87 0.155993 10 N s + 15 -0.154174 2 N s 51 0.153793 6 N s + + Vector 25 Occ=1.000000D+00 E=-2.264338D-01 + MO Center= -1.7D-03, -2.3D-03, -3.9D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.241570 2 N px 48 -0.241408 6 N px + 67 -0.196352 8 N py 85 0.196100 10 N py + 15 -0.165891 2 N s 51 -0.165754 6 N s + 69 0.166027 8 N s 87 0.165710 10 N s + 25 0.162650 3 C px 34 -0.162591 4 C px + + Vector 26 Occ=1.000000D+00 E=-2.253449D-01 + MO Center= 2.9D-04, -5.7D-04, -4.7D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 -0.217468 8 N px 84 -0.217400 10 N px + 4 0.213875 1 C py 40 0.213938 5 C py + 13 0.205406 2 N py 49 0.205478 6 N py + 57 -0.161283 7 C px 75 -0.161255 9 C px + 58 0.148687 7 C py 76 0.148590 9 C py + + Vector 27 Occ=1.000000D+00 E=-2.154681D-01 + MO Center= -1.6D-04, 3.4D-04, -4.0D-06, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.220647 2 N pz 50 -0.220606 6 N pz + 68 0.220581 8 N pz 86 -0.220639 10 N pz + 5 0.219106 1 C pz 41 -0.219061 5 C pz + 59 0.219092 7 C pz 77 -0.219133 9 C pz + 9 0.131861 1 C pz 45 -0.131838 5 C pz + + Vector 28 Occ=1.000000D+00 E=-2.125196D-01 + MO Center= -6.2D-04, 4.5D-04, -5.7D-06, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.218584 2 N py 49 0.218413 6 N py + 57 0.211676 7 C px 75 0.211743 9 C px + 4 0.189606 1 C py 40 0.189439 5 C py + 67 -0.178048 8 N py 85 -0.177886 10 N py + 66 0.149601 8 N px 84 0.149893 10 N px + + Vector 29 Occ=1.000000D+00 E=-2.107809D-01 + MO Center= -4.5D-04, 5.0D-04, -4.9D-06, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.225018 8 N px 84 -0.225089 10 N px + 13 0.181299 2 N py 49 -0.181209 6 N py + 58 -0.170587 7 C py 76 0.170632 9 C py + 4 0.163796 1 C py 40 -0.163697 5 C py + 22 -0.146401 3 C py 31 0.146408 4 C py + + Vector 30 Occ=1.000000D+00 E=-2.097797D-01 + MO Center= 1.8D-04, -3.3D-04, -5.2D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.225342 2 N pz 50 0.225387 6 N pz + 68 -0.225324 8 N pz 86 -0.225284 10 N pz + 5 0.220884 1 C pz 41 0.220925 5 C pz + 59 -0.220919 7 C pz 77 -0.220862 9 C pz + 18 0.130899 2 N pz 54 0.130925 6 N pz + + Vector 31 Occ=1.000000D+00 E=-2.007735D-01 + MO Center= 4.6D-04, -9.7D-04, -4.9D-06, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -0.263534 3 C px 34 0.263523 4 C px + 13 0.240880 2 N py 49 -0.240990 6 N py + 4 0.207785 1 C py 40 -0.207869 5 C py + 57 -0.208232 7 C px 75 0.208097 9 C px + 62 0.205264 7 C py 80 -0.205098 9 C py + + Vector 32 Occ=1.000000D+00 E=-1.131867D-01 + MO Center= -4.3D-05, 3.7D-05, -5.9D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296247 3 C pz 32 0.296242 4 C pz + 27 0.242754 3 C pz 36 0.242753 4 C pz + 14 -0.221770 2 N pz 50 -0.221760 6 N pz + 68 -0.221815 8 N pz 86 -0.221824 10 N pz + 18 -0.157948 2 N pz 54 -0.157942 6 N pz + + Vector 33 Occ=0.000000D+00 E= 3.084400D-02 + MO Center= 2.7D-05, -1.6D-05, -5.6D-06, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.339487 3 C pz 36 -0.339491 4 C pz + 23 0.308894 3 C pz 32 -0.308904 4 C pz + 14 -0.223932 2 N pz 50 0.223941 6 N pz + 68 0.224019 8 N pz 86 -0.224019 10 N pz + 18 -0.206742 2 N pz 54 0.206754 6 N pz + + Vector 34 Occ=0.000000D+00 E= 1.288437D-01 + MO Center= -9.1D-03, 1.6D-02, -4.2D-06, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.617346 3 C py 35 0.615499 4 C py + 33 0.391930 4 C s 24 -0.385810 3 C s + 25 -0.355592 3 C px 34 -0.354710 4 C px + 80 0.277707 9 C py 62 0.275461 7 C py + 17 -0.249947 2 N py 53 -0.246788 6 N py + + Vector 35 Occ=0.000000D+00 E= 1.302066D-01 + MO Center= 9.8D-03, -1.6D-02, -6.2D-06, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.497935 3 C s 33 0.492897 4 C s + 6 -0.370801 1 C s 42 -0.371655 5 C s + 60 -0.371655 7 C s 78 -0.370871 9 C s + 53 0.265270 6 N py 17 -0.262142 2 N py + 49 0.243990 6 N py 13 -0.240978 2 N py + + Vector 36 Occ=0.000000D+00 E= 1.648613D-01 + MO Center= -4.8D-04, -4.6D-04, -9.1D-06, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.368186 7 C px 79 0.368115 9 C px + 25 0.352028 3 C px 34 0.352085 4 C px + 7 0.345603 1 C px 43 0.345711 5 C px + 6 0.321582 1 C s 42 -0.321615 5 C s + 60 0.320045 7 C s 78 -0.319772 9 C s + + Vector 37 Occ=0.000000D+00 E= 1.677671D-01 + MO Center= -3.8D-04, 9.5D-04, -7.7D-07, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.326321 1 C pz 45 -0.326183 5 C pz + 63 0.326001 7 C pz 81 -0.326222 9 C pz + 18 -0.311116 2 N pz 54 0.310967 6 N pz + 72 -0.310845 8 N pz 90 0.311042 10 N pz + 14 -0.241603 2 N pz 50 0.241483 6 N pz + + Vector 38 Occ=0.000000D+00 E= 1.862943D-01 + MO Center= 5.2D-04, -9.0D-04, -5.7D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.310135 1 C pz 45 0.310338 5 C pz + 63 -0.310223 7 C pz 81 -0.310039 9 C pz + 18 -0.304172 2 N pz 54 -0.304358 6 N pz + 72 0.304287 8 N pz 90 0.304094 10 N pz + 5 0.274216 1 C pz 41 0.274375 5 C pz + + Vector 39 Occ=0.000000D+00 E= 2.152904D-01 + MO Center= 6.7D-05, 8.7D-05, -4.6D-06, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316783 1 C py 40 -0.316820 5 C py + 61 -0.312761 7 C px 79 0.313165 9 C px + 8 0.299539 1 C py 44 -0.299426 5 C py + 57 -0.299911 7 C px 75 0.299955 9 C px + 17 -0.290121 2 N py 53 0.290070 6 N py + + Vector 40 Occ=0.000000D+00 E= 2.396196D-01 + MO Center= -1.1D-04, -1.5D-04, -6.6D-06, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.391413 1 C pz 45 0.391397 5 C pz + 63 0.391537 7 C pz 81 0.391478 9 C pz + 18 -0.294451 2 N pz 72 -0.294557 8 N pz + 27 -0.293083 3 C pz 36 -0.293111 4 C pz + 54 -0.294426 6 N pz 90 -0.294497 10 N pz + + Vector 41 Occ=0.000000D+00 E= 2.953275D-01 + MO Center= 6.4D-04, -1.0D-03, -4.7D-06, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.473617 1 C s 42 1.475004 5 C s + 60 1.474142 7 C s 78 1.473041 9 C s + 15 -1.252507 2 N s 51 -1.253338 6 N s + 69 -1.254487 8 N s 87 -1.253422 10 N s + 7 -0.826765 1 C px 43 0.827149 5 C px + + Vector 42 Occ=0.000000D+00 E= 3.097203D-01 + MO Center= -4.8D-04, 1.2D-03, -1.6D-05, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 -1.358312 7 C s 78 1.359646 9 C s + 6 1.299356 1 C s 42 -1.298159 5 C s + 69 1.294047 8 N s 87 -1.295598 10 N s + 15 -1.235517 2 N s 51 1.234724 6 N s + 7 -0.905196 1 C px 43 -0.904801 5 C px + + Vector 43 Occ=0.000000D+00 E= 3.110944D-01 + MO Center= -2.9D-04, 1.8D-04, -6.0D-06, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -1.326492 2 N s 51 1.326006 6 N s + 6 1.315999 1 C s 42 -1.315685 5 C s + 69 -1.267192 8 N s 87 1.267448 10 N s + 60 1.253968 7 C s 78 -1.253950 9 C s + 7 -1.035904 1 C px 43 -1.035465 5 C px + + Vector 44 Occ=0.000000D+00 E= 3.415251D-01 + MO Center= -4.4D-05, 2.8D-06, 3.9D-06, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.607686 3 C pz 36 -0.607676 4 C pz + 23 0.434000 3 C pz 32 -0.433977 4 C pz + 9 -0.410565 1 C pz 45 0.410537 5 C pz + 63 0.410727 7 C pz 81 -0.410723 9 C pz + 5 -0.256498 1 C pz 41 0.256475 5 C pz + + Vector 45 Occ=0.000000D+00 E= 4.213065D-01 + MO Center= 1.7D-05, -3.9D-04, -3.6D-06, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.605343 1 C px 43 -2.605546 5 C px + 62 -2.355516 7 C py 80 2.355308 9 C py + 15 2.321456 2 N s 51 2.321662 6 N s + 69 -2.324955 8 N s 87 -2.324312 10 N s + 25 1.949419 3 C px 34 -1.949106 4 C px + + Vector 46 Occ=0.000000D+00 E= 4.906816D-01 + MO Center= -4.4D-05, 2.1D-05, -6.4D-06, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.760006 1 C px 43 2.759036 5 C px + 62 2.544233 7 C py 80 2.545031 9 C py + 15 2.155913 2 N s 51 -2.155331 6 N s + 69 2.159454 8 N s 87 -2.160118 10 N s + 25 1.936555 3 C px 34 1.935387 4 C px + + Vector 47 Occ=0.000000D+00 E= 5.066615D-01 + MO Center= 1.9D-04, -2.0D-04, -4.7D-06, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 5.011569 3 C s 33 -5.013394 4 C s + 7 -2.118446 1 C px 43 -2.119894 5 C px + 62 2.063127 7 C py 80 2.063147 9 C py + 15 -1.852607 2 N s 51 1.853507 6 N s + 69 1.849544 8 N s 87 -1.849440 10 N s + + Vector 48 Occ=0.000000D+00 E= 5.249945D-01 + MO Center= -4.7D-05, 4.0D-04, -7.2D-06, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 4.828086 3 C s 33 4.825887 4 C s + 7 -2.817890 1 C px 43 2.817463 5 C px + 62 -2.270218 7 C py 80 2.271069 9 C py + 15 -2.237701 2 N s 51 -2.237288 6 N s + 69 -2.233384 8 N s 87 -2.233809 10 N s + + Vector 49 Occ=0.000000D+00 E= 6.044990D-01 + MO Center= -6.8D-05, 1.3D-04, -3.0D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 5.416121 3 C px 34 -5.414599 4 C px + 7 4.405104 1 C px 43 -4.403929 5 C px + 62 -4.163635 7 C py 80 4.164857 9 C py + 26 3.125739 3 C py 35 -3.125790 4 C py + 6 2.549850 1 C s 15 2.539449 2 N s + + Vector 50 Occ=0.000000D+00 E= 6.106850D-01 + MO Center= 4.4D-05, -7.1D-05, -3.5D-06, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.430676 1 C pz 41 0.430684 5 C pz + 59 0.430668 7 C pz 77 0.430653 9 C pz + 9 -0.408460 1 C pz 45 -0.408458 5 C pz + 63 -0.408502 7 C pz 81 -0.408483 9 C pz + 23 0.383952 3 C pz 32 0.383965 4 C pz + + Vector 51 Occ=0.000000D+00 E= 6.185993D-01 + MO Center= 8.8D-05, -3.3D-04, -3.0D-06, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.506900 3 C py 35 3.507948 4 C py + 7 -2.964906 1 C px 43 -2.965878 5 C px + 62 2.292109 7 C py 80 2.290328 9 C py + 15 -2.097539 2 N s 51 2.098335 6 N s + 69 2.099367 8 N s 87 -2.097285 10 N s + + Vector 52 Occ=0.000000D+00 E= 6.414901D-01 + MO Center= -1.8D-05, -8.1D-05, -4.8D-06, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.716684 7 C py 80 -0.716256 9 C py + 24 -0.649652 3 C s 33 -0.649982 4 C s + 15 0.580786 2 N s 51 0.580766 6 N s + 69 0.582081 8 N s 87 0.581640 10 N s + 7 0.550240 1 C px 43 -0.550234 5 C px + + Vector 53 Occ=0.000000D+00 E= 6.771050D-01 + MO Center= 1.5D-05, -3.6D-05, -7.5D-06, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.564092 1 C pz 45 -0.564087 5 C pz + 63 -0.563511 7 C pz 81 0.563459 9 C pz + 5 -0.471103 1 C pz 41 0.471098 5 C pz + 59 0.470593 7 C pz 77 -0.470564 9 C pz + 23 -0.229356 3 C pz 32 0.229301 4 C pz + + Vector 54 Occ=0.000000D+00 E= 6.818562D-01 + MO Center= 5.5D-05, -3.0D-05, -5.4D-06, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.600564 1 C pz 45 -0.600580 5 C pz + 63 0.601114 7 C pz 81 -0.601134 9 C pz + 5 -0.496139 1 C pz 41 0.496143 5 C pz + 59 -0.496585 7 C pz 77 0.496612 9 C pz + 14 -0.131337 2 N pz 50 0.131347 6 N pz + + Vector 55 Occ=0.000000D+00 E= 6.997438D-01 + MO Center= 1.3D-04, -2.6D-04, -5.0D-06, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 1.620587 7 C py 80 1.620667 9 C py + 7 1.504931 1 C px 43 1.504349 5 C px + 15 1.245735 2 N s 51 -1.245514 6 N s + 69 1.244805 8 N s 87 -1.244782 10 N s + 25 0.873519 3 C px 34 0.872809 4 C px + + Vector 56 Occ=0.000000D+00 E= 7.250180D-01 + MO Center= -1.1D-04, 5.5D-04, -4.9D-06, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.170076 3 C s 33 -1.168945 4 C s + 7 -1.059864 1 C px 43 -1.058654 5 C px + 61 0.961232 7 C px 79 0.961694 9 C px + 15 -0.915110 2 N s 51 0.914249 6 N s + 69 0.915815 8 N s 87 -0.916572 10 N s + + Vector 57 Occ=0.000000D+00 E= 7.429419D-01 + MO Center= 7.2D-04, -5.7D-04, -8.0D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.624959 3 C s 33 -1.625254 4 C s + 7 1.530805 1 C px 43 -1.531688 5 C px + 62 1.277875 7 C py 80 -1.277923 9 C py + 15 1.070753 2 N s 51 1.071645 6 N s + 69 1.071717 8 N s 87 1.071221 10 N s + + Vector 58 Occ=0.000000D+00 E= 7.637409D-01 + MO Center= 4.5D-05, 3.3D-05, -8.2D-06, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.546143 1 C pz 45 0.546158 5 C pz + 63 -0.546209 7 C pz 81 -0.546191 9 C pz + 5 -0.429504 1 C pz 41 -0.429508 5 C pz + 59 0.429530 7 C pz 77 0.429540 9 C pz + 14 -0.266704 2 N pz 50 -0.266707 6 N pz + + Vector 59 Occ=0.000000D+00 E= 7.806686D-01 + MO Center= 4.5D-04, -7.5D-04, -4.3D-06, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.378103 3 C px 34 -1.378432 4 C px + 6 1.350000 1 C s 42 1.350334 5 C s + 60 -1.351259 7 C s 78 -1.350947 9 C s + 16 -0.865912 2 N px 52 0.866312 6 N px + 26 0.795998 3 C py 35 -0.795676 4 C py + + Vector 60 Occ=0.000000D+00 E= 7.934199D-01 + MO Center= 5.3D-05, 1.0D-03, -3.9D-06, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.728370 2 N px 52 0.728276 6 N px + 6 -0.631156 1 C s 42 0.630813 5 C s + 60 -0.629692 7 C s 78 0.630450 9 C s + 71 0.605011 8 N py 89 0.605510 10 N py + 62 -0.588709 7 C py 80 -0.589532 9 C py + + Vector 61 Occ=0.000000D+00 E= 7.979244D-01 + MO Center= -1.7D-03, 1.7D-03, -5.2D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.105634 3 C s 33 1.104775 4 C s + 7 -0.679576 1 C px 16 0.680768 2 N px + 43 0.679167 5 C px 52 -0.679453 6 N px + 71 0.597961 8 N py 89 -0.598498 10 N py + 62 -0.566294 7 C py 80 0.567091 9 C py + + Vector 62 Occ=0.000000D+00 E= 8.115028D-01 + MO Center= 1.5D-03, -1.5D-03, -4.2D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.703195 3 C s 33 -1.705281 4 C s + 7 -1.161389 1 C px 43 -1.163111 5 C px + 26 0.931280 3 C py 35 0.932075 4 C py + 62 0.901242 7 C py 80 0.900199 9 C py + 61 0.788646 7 C px 79 0.788113 9 C px + + Vector 63 Occ=0.000000D+00 E= 8.158456D-01 + MO Center= 3.0D-05, 6.8D-05, -4.1D-06, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.849473 3 C pz 36 0.849594 4 C pz + 23 -0.604236 3 C pz 32 -0.604280 4 C pz + 9 -0.474895 1 C pz 45 -0.474897 5 C pz + 63 -0.474891 7 C pz 81 -0.474817 9 C pz + 14 0.239999 2 N pz 50 0.239985 6 N pz + + Vector 64 Occ=0.000000D+00 E= 8.290480D-01 + MO Center= -9.8D-04, 8.5D-04, -5.8D-06, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.989854 1 C px 43 0.989084 5 C px + 62 0.762688 7 C py 80 0.761850 9 C py + 61 0.627333 7 C px 79 0.627255 9 C px + 15 0.573552 2 N s 51 -0.573289 6 N s + 69 0.568948 8 N s 87 -0.568642 10 N s + + Vector 65 Occ=0.000000D+00 E= 8.555723D-01 + MO Center= -3.1D-04, -1.2D-03, -4.9D-06, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.599247 1 C px 43 -0.599864 5 C px + 25 0.571420 3 C px 34 -0.570151 4 C px + 61 -0.496417 7 C px 79 0.494504 9 C px + 13 -0.419658 2 N py 49 0.419827 6 N py + 17 0.416486 2 N py 53 -0.416673 6 N py + + Vector 66 Occ=0.000000D+00 E= 8.735930D-01 + MO Center= 1.3D-04, 3.0D-04, -6.8D-06, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.629423 3 C s 33 -1.628802 4 C s + 26 -1.226858 3 C py 35 -1.227285 4 C py + 62 0.849790 7 C py 80 0.850694 9 C py + 7 -0.778550 1 C px 43 -0.778360 5 C px + 25 0.709118 3 C px 34 0.708635 4 C px + + Vector 67 Occ=0.000000D+00 E= 9.064697D-01 + MO Center= 5.7D-05, -3.5D-05, -9.9D-06, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.857289 3 C pz 36 -0.857311 4 C pz + 18 -0.450437 2 N pz 54 0.450486 6 N pz + 72 0.450513 8 N pz 90 -0.450525 10 N pz + 23 -0.436444 3 C pz 32 0.436460 4 C pz + 14 0.415153 2 N pz 50 -0.415186 6 N pz + + Vector 68 Occ=0.000000D+00 E= 9.255851D-01 + MO Center= 5.4D-04, -3.6D-04, -5.2D-06, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.519905 2 N py 53 -0.520418 6 N py + 70 0.449900 8 N px 88 -0.449672 10 N px + 13 -0.434335 2 N py 49 0.434644 6 N py + 26 -0.342907 3 C py 66 -0.344530 8 N px + 84 0.344342 10 N px 35 0.341942 4 C py + + Vector 69 Occ=0.000000D+00 E= 9.344341D-01 + MO Center= 1.8D-04, 6.8D-04, -3.3D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.688487 2 N pz 54 -0.688524 6 N pz + 72 0.688037 8 N pz 90 -0.688404 10 N pz + 14 -0.479124 2 N pz 50 0.479135 6 N pz + 68 -0.478856 8 N pz 86 0.479064 10 N pz + 9 -0.452460 1 C pz 45 0.452517 5 C pz + + Vector 70 Occ=0.000000D+00 E= 9.685731D-01 + MO Center= -4.1D-04, -4.7D-04, -5.2D-06, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.728970 2 N pz 54 -0.728870 6 N pz + 72 -0.728530 8 N pz 90 -0.728215 10 N pz + 9 0.714812 1 C pz 45 0.714803 5 C pz + 63 0.714404 7 C pz 81 0.714082 9 C pz + 27 -0.653777 3 C pz 36 -0.654218 4 C pz + + Vector 71 Occ=0.000000D+00 E= 9.761715D-01 + MO Center= -5.3D-04, 3.9D-04, -4.2D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.979949 3 C py 35 2.980454 4 C py + 25 -1.717981 3 C px 34 -1.718858 4 C px + 61 1.258137 7 C px 79 1.257848 9 C px + 8 -1.078890 1 C py 44 -1.078561 5 C py + 6 -0.861108 1 C s 42 0.861826 5 C s + + Vector 72 Occ=0.000000D+00 E= 9.954257D-01 + MO Center= 1.8D-04, -4.5D-04, -5.3D-06, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.711884 1 C pz 18 -0.709203 2 N pz + 45 0.712087 5 C pz 54 -0.709376 6 N pz + 63 -0.712590 7 C pz 72 0.709951 8 N pz + 81 -0.712458 9 C pz 90 0.709749 10 N pz + 14 0.419491 2 N pz 50 0.419585 6 N pz + + Vector 73 Occ=0.000000D+00 E= 1.026417D+00 + MO Center= 1.6D-05, -7.1D-04, -4.5D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.021902 3 C px 34 1.022707 4 C px + 8 -0.896414 1 C py 44 -0.896245 5 C py + 62 0.797140 7 C py 80 0.797498 9 C py + 17 0.744300 2 N py 53 0.744217 6 N py + 70 0.638688 8 N px 88 0.638429 10 N px + + Vector 74 Occ=0.000000D+00 E= 1.056591D+00 + MO Center= 6.6D-04, 6.6D-04, -5.9D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.809621 3 C s 33 3.808305 4 C s + 26 2.250904 3 C py 35 -2.252889 4 C py + 6 -1.470496 1 C s 42 -1.470383 5 C s + 60 -1.464810 7 C s 78 -1.464212 9 C s + 25 -1.303641 3 C px 34 1.303870 4 C px + + Vector 75 Occ=0.000000D+00 E= 1.076986D+00 + MO Center= -1.5D-04, 2.4D-04, -3.8D-06, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 2.254519 3 C pz 36 -2.254262 4 C pz + 9 -1.180659 1 C pz 45 1.180431 5 C pz + 63 1.180912 7 C pz 81 -1.181115 9 C pz + 18 0.699665 2 N pz 54 -0.699501 6 N pz + 72 -0.699873 8 N pz 90 0.700010 10 N pz + + Vector 76 Occ=0.000000D+00 E= 1.083381D+00 + MO Center= -3.8D-04, 3.8D-04, -6.0D-06, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.391339 1 C s 42 1.391197 5 C s + 60 -1.397431 7 C s 78 -1.397394 9 C s + 25 1.016796 3 C px 34 -1.017017 4 C px + 7 0.715993 1 C px 43 -0.716007 5 C px + 62 -0.712287 7 C py 80 0.711934 9 C py + + Vector 77 Occ=0.000000D+00 E= 1.131830D+00 + MO Center= -7.4D-05, 1.9D-04, -5.3D-06, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.910978 3 C px 34 -1.910105 4 C px + 8 -1.470214 1 C py 44 1.469723 5 C py + 62 -1.241622 7 C py 80 1.241805 9 C py + 60 -1.192488 7 C s 78 -1.193823 9 C s + 6 1.181712 1 C s 42 1.180957 5 C s + + Vector 78 Occ=0.000000D+00 E= 1.155665D+00 + MO Center= 1.2D-03, 3.4D-04, -6.0D-06, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.167827 3 C px 34 1.173278 4 C px + 42 -1.062495 5 C s 6 1.054267 1 C s + 60 1.041134 7 C s 78 -1.045770 9 C s + 26 0.652376 3 C py 35 0.648498 4 C py + 21 -0.576642 3 C px 30 -0.577117 4 C px + + Vector 79 Occ=0.000000D+00 E= 1.161566D+00 + MO Center= 2.7D-03, -8.1D-03, -6.6D-06, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 5.101116 3 C s 33 5.081878 4 C s + 6 -2.030325 1 C s 42 -2.039565 5 C s + 60 -2.035891 7 C s 78 -2.020669 9 C s + 7 -1.614702 1 C px 43 1.615410 5 C px + 20 -1.473825 3 C s 29 -1.476802 4 C s + + Vector 80 Occ=0.000000D+00 E= 1.165543D+00 + MO Center= -3.2D-03, 6.1D-03, -2.4D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.934563 3 C py 35 2.919972 4 C py + 33 1.765352 4 C s 24 -1.707404 3 C s + 25 -1.684969 3 C px 34 -1.675199 4 C px + 78 -1.166204 9 C s 6 -1.151806 1 C s + 60 1.143761 7 C s 42 1.128417 5 C s + + Vector 81 Occ=0.000000D+00 E= 1.196808D+00 + MO Center= -8.5D-04, 1.1D-03, -6.0D-06, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.578042 3 C s 33 1.576984 4 C s + 62 -1.188533 7 C py 80 1.188518 9 C py + 7 -1.129373 1 C px 43 1.129494 5 C px + 15 -0.778544 2 N s 51 -0.778007 6 N s + 69 -0.777841 8 N s 87 -0.777877 10 N s + + Vector 82 Occ=0.000000D+00 E= 1.322576D+00 + MO Center= 8.7D-04, 3.5D-04, -9.2D-06, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 5.582687 3 C s 33 -5.583361 4 C s + 26 -5.179432 3 C py 35 -5.180286 4 C py + 25 2.984001 3 C px 34 2.982338 4 C px + 20 -1.360268 3 C s 29 1.360719 4 C s + 60 -1.317675 7 C s 78 1.319006 9 C s + + Vector 83 Occ=0.000000D+00 E= 1.361755D+00 + MO Center= -7.5D-04, -5.6D-04, -3.9D-06, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.691663 3 C px 34 -1.695840 4 C px + 26 0.982839 3 C py 35 -0.976356 4 C py + 2 0.716707 1 C s 38 0.716408 5 C s + 56 -0.716034 7 C s 74 -0.715745 9 C s + 7 -0.479348 1 C px 43 0.478574 5 C px + + Vector 84 Occ=0.000000D+00 E= 1.486703D+00 + MO Center= 1.7D-04, -2.6D-04, -7.2D-06, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.528779 1 C s 42 -3.529825 5 C s + 60 3.526518 7 C s 78 -3.525008 9 C s + 25 2.568979 3 C px 34 2.570384 4 C px + 7 2.092154 1 C px 43 2.092801 5 C px + 62 1.883929 7 C py 80 1.883019 9 C py + + Vector 85 Occ=0.000000D+00 E= 1.619254D+00 + MO Center= -3.2D-04, 2.2D-04, -6.5D-06, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 7.746812 3 C s 33 -7.748969 4 C s + 6 -3.838021 1 C s 42 3.834229 5 C s + 60 3.836420 7 C s 78 -3.834101 9 C s + 7 -2.169306 1 C px 43 -2.168320 5 C px + 62 2.064041 7 C py 80 2.059636 9 C py + + Vector 86 Occ=0.000000D+00 E= 1.687603D+00 + MO Center= 1.6D-04, 3.1D-04, -9.9D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 11.734515 3 C px 34 -11.733263 4 C px + 6 8.460108 1 C s 42 8.459882 5 C s + 60 -8.469051 7 C s 78 -8.470820 9 C s + 26 6.774114 3 C py 35 -6.774650 4 C py + 7 5.242927 1 C px 43 -5.243892 5 C px + + Vector 87 Occ=0.000000D+00 E= 1.766569D+00 + MO Center= 1.6D-04, -2.6D-04, -4.3D-06, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.960559 2 N s 51 4.960963 6 N s + 69 4.966038 8 N s 87 4.966018 10 N s + 24 -4.283391 3 C s 33 -4.277148 4 C s + 7 3.830553 1 C px 43 -3.830044 5 C px + 62 3.397474 7 C py 80 -3.399441 9 C py + + Vector 88 Occ=0.000000D+00 E= 1.889005D+00 + MO Center= 5.6D-04, -1.1D-03, -4.9D-06, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 5.740193 1 C px 15 5.716955 2 N s + 43 5.741345 5 C px 51 -5.720047 6 N s + 69 5.698604 8 N s 87 -5.695109 10 N s + 62 5.225374 7 C py 80 5.224547 9 C py + 25 3.300885 3 C px 34 3.297685 4 C px + + Vector 89 Occ=0.000000D+00 E= 1.972316D+00 + MO Center= 4.0D-04, 1.7D-05, -4.9D-06, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 8.823974 3 C s 33 -8.825992 4 C s + 7 -6.914312 1 C px 43 -6.917251 5 C px + 15 -6.526876 2 N s 51 6.528875 6 N s + 69 6.548255 8 N s 87 -6.548614 10 N s + 62 5.987986 7 C py 80 5.989710 9 C py + + Vector 90 Occ=0.000000D+00 E= 1.983849D+00 + MO Center= -9.9D-04, 9.2D-04, -4.5D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 7.634950 1 C px 43 -7.628858 5 C px + 25 7.165422 3 C px 34 -7.159247 4 C px + 62 -6.851506 7 C py 80 6.855976 9 C py + 15 6.741576 2 N s 51 6.735828 6 N s + 69 -6.735914 8 N s 87 -6.739184 10 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 0.998 0.999 0.998 1.000 1.000 1.000 1.000 0.996 0.995 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.998 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 30 28 29 + overlap 0.999 0.998 0.993 0.998 1.000 0.993 0.999 0.999 0.998 0.998 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 37 36 38 39 40 + overlap 1.000 0.998 0.998 1.000 1.000 0.999 1.000 0.999 1.000 0.999 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 44 45 46 47 48 49 50 + overlap 1.000 0.999 1.000 0.997 1.000 1.000 0.999 1.000 1.000 0.999 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 55 56 57 58 59 60 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 63 62 64 65 66 67 68 69 70 + overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000 0.998 1.000 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 84 85 86 87 88 89 90 + overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7595 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.00000059 y = -0.00000731 z = -0.00000985 + + moments of inertia (a.u.) + ------------------ + 1268.663560520476 31.957982696149 0.008152599222 + 31.957982696149 1231.363876404571 -0.075071755988 + 0.008152599222 -0.075071755988 2500.027427946679 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -1.000000 -33.000000 -32.000000 64.000000 + + 1 1 0 0 -0.000099 -0.000024 -0.000037 -0.000037 + 1 0 1 0 -0.000321 0.000079 0.000069 -0.000468 + 1 0 0 1 0.000007 0.000324 0.000314 -0.000630 + + 2 2 0 0 -68.134624 -347.070259 -336.643086 615.578721 + 2 1 1 0 -2.795699 6.582318 6.605186 -15.983204 + 2 1 0 1 -0.000049 0.002036 0.001991 -0.004076 + 2 0 2 0 -64.914228 -354.781260 -344.366366 634.233398 + 2 0 1 1 -0.001379 -0.019710 -0.019199 0.037530 + 2 0 0 2 -41.429296 -21.536584 -19.892714 0.000002 + + + Parallel integral file used 87 records with 0 large values + + + Task times cpu: 6.7s wall: 6.7s + + + NWChem Input Module + ------------------- + + + + NWChem Real-Time TDDFT Module + ----------------------------- + + + Tetracyanoethylene anion + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C user specified 5 9 3s2p + N user specified 5 9 3s2p + + + + The DFT is already converged + + Total DFT energy = -447.487472125552 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 10 + No. of electrons : 65 + Alpha electrons : 33 + Beta electrons : 32 + Charge : -1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 90 + number of shells: 50 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 11.0 434 + N 0.65 49 13.0 434 + Grid pruning is: on + Number of quadrature shells: 490 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + *********************** + * Open-shell RT-TDDFT * + *********************** + + + + Geometry Atoms Basis func. Nuc. charge Nuc. dip. + mom. + ------------------------------------------------------------------------------- + ---------- + *system 10 (100% ) 90 (100% ) 64.00 -0.00 -0.00 -0.00 + +=============== Geometry Initialization =============== + Active geometry: "system" + No linear dependencies + Number of atomic orbitals = 90 + Number of molecular orbitals = 90 +======================================================= + + + + System parameters + ----------------- + No. atoms : 10 + Wavefunction type : spin polarized + No. alpha electrons : 33 + No. beta electrons : 32 + Total no. electrons : 65 + System charge : -1 + + + 2e integrals + ------------ + tol2e for real part of Fock matrix: 1.0000E-08 + tol2e for imag part of Fock matrix: 1.0000E-10 + + + Propagation parameters + ---------------------- + End time (tmax) : 5.0000E+00 au = 1.2094E-01 fs + Time step (dt) : 2.0000E-01 au = 4.8378E-03 fs + No. time steps (nt) : 25 + Progagation method : 2nd order Magnus w/ self-consistent interpolation + Exponentiation method : Adaptive contractive power series + + + Tolerances + ---------- + Zero / comparison / check tolerance : 1.0000E-08 + Series convergence tolerance : 1.0000E-10 + Interpolation convergence tolerance : 1.0000E-07 + Reqd no. zero terms in series : 3 + Reqd no. zero terms in interpolation : 1 + + + Output and checking parameters + ------------------------------ + Quantites to print : messages, dipole, field, energy, + No. print points : 25 (once every 1 time steps) + No. checks : 25 (once every 1 time steps) + No. restart points : None + Checking level : 3 (full--not implemented yet) + Profiling : No + + + Dipole and quadrupole matrices + ------------------------------ + Center of mass = (-5.9197E-07, -7.3102E-06, -9.8512E-06) + norm[D_x] = 5.5687E+00 + norm[D_y] = 5.4979E+00 + norm[D_z] = 1.2173E+00 + norm[Q_xx] = 3.4547E+01 + norm[Q_xy] = 8.8848E+00 + norm[Q_xz] = 6.0467E+00 + norm[Q_yy] = 3.3765E+01 + norm[Q_yz] = 5.9699E+00 + norm[Q_zz] = 4.4454E+00 + + + Applied fields + -------------- + + "ka" + Type : delta + Polarization : z + Field maximum : 1.0000E-03 au = 5.1421E-01 V/nm + + "kb" + Type : delta + Polarization : z + Field maximum : -1.0000E-03 au = -5.1421E-01 V/nm + + + Excitation rules + ---------------- + Excite geometry "system" with "ka" + Excite geometry "system" with "kb" + + + Open shell propagation + ---------------------- + + + Initial state: Imported open shell MO eigenvectors + -------------------------------------------------- + +****************************** WARNING ****************************** + Starting movecs not specified--trying SCF output: + ./tcne.movecs +********************************************************************* + + + Vector Occupation Eigenvalue [au] + -------------------------------------------- + 1 1.00 -1.42176035E+01 + 2 1.00 -1.42175904E+01 + 3 1.00 -1.42175805E+01 + 4 1.00 -1.42175506E+01 + 5 1.00 -1.01248957E+01 + 6 1.00 -1.01246298E+01 + 7 1.00 -1.01083257E+01 + 8 1.00 -1.01083010E+01 + 9 1.00 -1.01082917E+01 + 10 1.00 -1.01082059E+01 + 11 1.00 -8.10745349E-01 + 12 1.00 -8.02235965E-01 + 13 1.00 -7.98062421E-01 + 14 1.00 -7.95981014E-01 + 15 1.00 -7.14472874E-01 + 16 1.00 -6.17753499E-01 + 17 1.00 -4.89335855E-01 + 18 1.00 -4.11965403E-01 + 19 1.00 -4.11028817E-01 + 20 1.00 -3.03817091E-01 + 21 1.00 -2.56834943E-01 + 22 1.00 -2.43432278E-01 + 23 1.00 -2.39607356E-01 + 24 1.00 -2.38226632E-01 + 25 1.00 -2.31811419E-01 + 26 1.00 -2.27183541E-01 + 27 1.00 -2.25888164E-01 + 28 1.00 -2.21294452E-01 + 29 1.00 -2.14720837E-01 + 30 1.00 -2.13546045E-01 + 31 1.00 -2.03003569E-01 + 32 1.00 -1.44131815E-01 + 33 1.00 -4.13445354E-02 + 34 0.00 1.25662752E-01 + 35 0.00 1.27507660E-01 + 36 0.00 1.55711512E-01 + 37 0.00 1.63868521E-01 + 38 0.00 1.73719191E-01 + 39 0.00 2.14953374E-01 + 40 0.00 2.27021502E-01 + 41 0.00 2.91651583E-01 + 42 0.00 3.04032012E-01 + 43 0.00 3.09114471E-01 + 44 0.00 3.16242117E-01 + 45 0.00 4.19110958E-01 + 46 0.00 4.90712260E-01 + 47 0.00 4.95907673E-01 + 48 0.00 5.19937339E-01 + 49 0.00 6.01650656E-01 + 50 0.00 6.05836836E-01 + 51 0.00 6.14054702E-01 + 52 0.00 6.42292304E-01 + 53 0.00 6.75313434E-01 + 54 0.00 6.83141130E-01 + 55 0.00 6.99513061E-01 + 56 0.00 7.24781286E-01 + 57 0.00 7.40441364E-01 + 58 0.00 7.61371893E-01 + 59 0.00 7.79152746E-01 + 60 0.00 7.92243797E-01 + 61 0.00 7.96785735E-01 + 62 0.00 8.02653886E-01 + 63 0.00 8.10611475E-01 + 64 0.00 8.26645443E-01 + 65 0.00 8.53412578E-01 + 66 0.00 8.68739461E-01 + 67 0.00 8.90155028E-01 + 68 0.00 9.22416126E-01 + 69 0.00 9.22973465E-01 + 70 0.00 9.58267709E-01 + 71 0.00 9.72733047E-01 + 72 0.00 9.87230362E-01 + 73 0.00 1.02469619E+00 + 74 0.00 1.05216086E+00 + 75 0.00 1.06378519E+00 + 76 0.00 1.08127370E+00 + 77 0.00 1.13208482E+00 + 78 0.00 1.15296007E+00 + 79 0.00 1.15498549E+00 + 80 0.00 1.16126970E+00 + 81 0.00 1.19461843E+00 + 82 0.00 1.31434177E+00 + 83 0.00 1.35746834E+00 + 84 0.00 1.48499117E+00 + 85 0.00 1.61332647E+00 + 86 0.00 1.68484029E+00 + 87 0.00 1.76183478E+00 + 88 0.00 1.88445013E+00 + 89 0.00 1.96816720E+00 + 90 0.00 1.97965373E+00 + + + Vector Occupation Eigenvalue [au] + -------------------------------------------- + 1 1.00 -1.42143125E+01 + 2 1.00 -1.42143009E+01 + 3 1.00 -1.42142900E+01 + 4 1.00 -1.42142589E+01 + 5 1.00 -1.01202171E+01 + 6 1.00 -1.01199116E+01 + 7 1.00 -1.01094712E+01 + 8 1.00 -1.01094462E+01 + 9 1.00 -1.01094348E+01 + 10 1.00 -1.01093485E+01 + 11 1.00 -8.05604799E-01 + 12 1.00 -7.97458133E-01 + 13 1.00 -7.93370052E-01 + 14 1.00 -7.91151251E-01 + 15 1.00 -7.03048015E-01 + 16 1.00 -6.06494224E-01 + 17 1.00 -4.86225233E-01 + 18 1.00 -4.08793478E-01 + 19 1.00 -4.08395247E-01 + 20 1.00 -2.86183320E-01 + 21 1.00 -2.43219412E-01 + 22 1.00 -2.38629836E-01 + 23 1.00 -2.34123887E-01 + 24 1.00 -2.33137923E-01 + 25 1.00 -2.26433843E-01 + 26 1.00 -2.25344932E-01 + 27 1.00 -2.15468084E-01 + 28 1.00 -2.12519627E-01 + 29 1.00 -2.10780897E-01 + 30 1.00 -2.09779656E-01 + 31 1.00 -2.00773496E-01 + 32 1.00 -1.13186714E-01 + 33 0.00 3.08439989E-02 + 34 0.00 1.28843668E-01 + 35 0.00 1.30206590E-01 + 36 0.00 1.64861274E-01 + 37 0.00 1.67767084E-01 + 38 0.00 1.86294277E-01 + 39 0.00 2.15290373E-01 + 40 0.00 2.39619606E-01 + 41 0.00 2.95327497E-01 + 42 0.00 3.09720273E-01 + 43 0.00 3.11094362E-01 + 44 0.00 3.41525136E-01 + 45 0.00 4.21306483E-01 + 46 0.00 4.90681574E-01 + 47 0.00 5.06661480E-01 + 48 0.00 5.24994492E-01 + 49 0.00 6.04499026E-01 + 50 0.00 6.10684966E-01 + 51 0.00 6.18599311E-01 + 52 0.00 6.41490088E-01 + 53 0.00 6.77104958E-01 + 54 0.00 6.81856180E-01 + 55 0.00 6.99743826E-01 + 56 0.00 7.25017983E-01 + 57 0.00 7.42941887E-01 + 58 0.00 7.63740947E-01 + 59 0.00 7.80668624E-01 + 60 0.00 7.93419893E-01 + 61 0.00 7.97924429E-01 + 62 0.00 8.11502820E-01 + 63 0.00 8.15845567E-01 + 64 0.00 8.29047974E-01 + 65 0.00 8.55572347E-01 + 66 0.00 8.73592972E-01 + 67 0.00 9.06469683E-01 + 68 0.00 9.25585080E-01 + 69 0.00 9.34434142E-01 + 70 0.00 9.68573101E-01 + 71 0.00 9.76171513E-01 + 72 0.00 9.95425744E-01 + 73 0.00 1.02641742E+00 + 74 0.00 1.05659090E+00 + 75 0.00 1.07698624E+00 + 76 0.00 1.08338134E+00 + 77 0.00 1.13183018E+00 + 78 0.00 1.15566495E+00 + 79 0.00 1.16156558E+00 + 80 0.00 1.16554292E+00 + 81 0.00 1.19680839E+00 + 82 0.00 1.32257557E+00 + 83 0.00 1.36175536E+00 + 84 0.00 1.48670297E+00 + 85 0.00 1.61925429E+00 + 86 0.00 1.68760327E+00 + 87 0.00 1.76656930E+00 + 88 0.00 1.88900470E+00 + 89 0.00 1.97231560E+00 + 90 0.00 1.98384924E+00 + + + Integral file = ./tcne.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 133 Max. records in file = 58793 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.337D+05 #integrals = 4.269D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 1 moved= 2 time= 0.0 + + + Grid_pts file = ./tcne.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 40 Max. recs in file = 313540 + +: 0.00000 ### Propagation started ### +: 0.00000 ### Checks passed ### +: 0.00000 3.721695025761E+002 # Enuc +: 0.00000 -1.351704836019E+003 # Ecore +: 0.00000 5.922067433478E+002 # Ecoul +: 0.00000 -6.015888192777E+001 # Exc(1) +: 0.00000 0.000000000000E+000 # Exc(2) +: 0.00000 -4.474874720233E+002 # Etot +: 0.00000 9.094947017729E-013 # Eadded +: 0.00000 7.595146882667E-001 # +: 0.00000 -6.156579581251E-005 -3.896217538024E-004 -3.064719960983E-004 # Dipole moment [system] (alpha spin) +: 0.00000 -7.475402807522E-005 -3.991993212757E-004 -3.168585293220E-004 # Dipole moment [system] (beta spin) +: 0.00000 -9.892214659679E-005 -3.206225641446E-004 7.157653409520E-006 # Dipole moment [system] (total spin) +: 0.00000 0.000000000000E+000 0.000000000000E+000 1.000000000000E-003 # Applied E-field [system] (alpha spin) +: 0.00000 0.000000000000E+000 0.000000000000E+000 -1.000000000000E-003 # Applied E-field [system] (beta spin) +: 0.00000 4.036859735379E-011 # Magnus interpol (matrix 1 of 2) +: 0.00000 4.006506237886E-011 # Magnus interpol (matrix 2 of 2) +: 0.00000 2 # Magnus total interpolations +: 0.20000 ### Checks passed ### +: 0.20000 ### Estimated time remaining: 1 minute(s) 5 second(s) ### +: 0.20000 3.721695025761E+002 # Enuc +: 0.20000 -1.351704840200E+003 # Ecore +: 0.20000 5.922067491546E+002 # Ecoul +: 0.20000 -6.015888343925E+001 # Exc(1) +: 0.20000 0.000000000000E+000 # Exc(2) +: 0.20000 -4.474874719082E+002 # Etot +: 0.20000 1.151107653641E-007 # Eadded +: 0.20000 7.595148003243E-001 # +: 0.20000 -6.066248713132E-005 -3.883624492849E-004 -1.872063091806E-004 # Dipole moment [system] (alpha spin) +: 0.20000 -7.381220699720E-005 -3.979289775717E-004 -4.277812779573E-004 # Dipole moment [system] (beta spin) +: 0.20000 -9.707701677364E-005 -3.180929159310E-004 1.550059169198E-005 # Dipole moment [system] (total spin) +: 0.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 0.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 0.20000 1.698696738828E-011 # Magnus interpol (matrix 1 of 2) +: 0.20000 1.534872229314E-011 # Magnus interpol (matrix 2 of 2) +: 0.20000 2 # Magnus total interpolations +: 0.40000 ### Checks passed ### +: 0.40000 ### Estimated time remaining: 50 second(s) ### +: 0.40000 3.721695025761E+002 # Enuc +: 0.40000 -1.351704850553E+003 # Ecore +: 0.40000 5.922067616641E+002 # Ecoul +: 0.40000 -6.015888559530E+001 # Exc(1) +: 0.40000 0.000000000000E+000 # Exc(2) +: 0.40000 -4.474874719081E+002 # Etot +: 0.40000 1.151379365183E-007 # Eadded +: 0.40000 7.595147875480E-001 # +: 0.40000 -5.825089247047E-005 -3.849625629400E-004 8.551929973300E-007 # Dipole moment [system] (alpha spin) +: 0.40000 -7.128531354361E-005 -3.944939259712E-004 -5.971060913154E-004 # Dipole moment [system] (beta spin) +: 0.40000 -9.213852867695E-005 -3.112579779803E-004 3.423728051172E-005 # Dipole moment [system] (total spin) +: 0.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 0.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 0.40000 8.644085447429E-012 # Magnus interpol (matrix 1 of 2) +: 0.40000 1.175981534374E-011 # Magnus interpol (matrix 2 of 2) +: 0.40000 2 # Magnus total interpolations +: 0.60000 ### Checks passed ### +: 0.60000 ### Estimated time remaining: 44 second(s) ### +: 0.60000 3.721695025761E+002 # Enuc +: 0.60000 -1.351704867087E+003 # Ecore +: 0.60000 5.922067829308E+002 # Ecoul +: 0.60000 -6.015889032781E+001 # Exc(1) +: 0.60000 0.000000000000E+000 # Exc(2) +: 0.60000 -4.474874719081E+002 # Etot +: 0.60000 1.151333890448E-007 # Eadded +: 0.60000 7.595147684589E-001 # +: 0.60000 -5.443221862045E-005 -3.795578486727E-004 1.925064182487E-004 # Dipole moment [system] (alpha spin) +: 0.60000 -6.728070565920E-005 -3.890339100012E-004 -7.736648000047E-004 # Dipole moment [system] (beta spin) +: 0.60000 -8.431524700647E-005 -3.003932477696E-004 4.932979707376E-005 # Dipole moment [system] (total spin) +: 0.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 0.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 0.60000 1.740385613402E-012 # Magnus interpol (matrix 1 of 2) +: 0.60000 1.127653526112E-012 # Magnus interpol (matrix 2 of 2) +: 0.60000 2 # Magnus total interpolations +: 0.80000 ### Checks passed ### +: 0.80000 ### Estimated time remaining: 40 second(s) ### +: 0.80000 3.721695025761E+002 # Enuc +: 0.80000 -1.351704884559E+003 # Ecore +: 0.80000 5.922068045281E+002 # Ecoul +: 0.80000 -6.015889445320E+001 # Exc(1) +: 0.80000 0.000000000000E+000 # Exc(2) +: 0.80000 -4.474874719081E+002 # Etot +: 0.80000 1.151317974291E-007 # Eadded +: 0.80000 7.595147378189E-001 # +: 0.80000 -4.963338538921E-005 -3.728220098802E-004 3.772502523845E-004 # Dipole moment [system] (alpha spin) +: 0.80000 -6.223948852302E-005 -3.822371739162E-004 -9.466938874026E-004 # Dipole moment [system] (beta spin) +: 0.80000 -7.447519661774E-005 -2.868606728885E-004 6.104454381174E-005 # Dipole moment [system] (total spin) +: 0.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 0.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 0.80000 8.245071292379E-012 # Magnus interpol (matrix 1 of 2) +: 0.80000 5.125233570880E-012 # Magnus interpol (matrix 2 of 2) +: 0.80000 2 # Magnus total interpolations +: 1.00000 ### Checks passed ### +: 1.00000 ### Estimated time remaining: 37 second(s) ### +: 1.00000 3.721695025761E+002 # Enuc +: 1.00000 -1.351704902468E+003 # Ecore +: 1.00000 5.922068278339E+002 # Ecoul +: 1.00000 -6.015889985021E+001 # Exc(1) +: 1.00000 0.000000000000E+000 # Exc(2) +: 1.00000 -4.474874719081E+002 # Etot +: 1.00000 1.151278183897E-007 # Eadded +: 1.00000 7.595146924910E-001 # +: 1.00000 -4.424425028837E-005 -3.652407615879E-004 5.161211073927E-004 # Dipole moment [system] (alpha spin) +: 1.00000 -5.656635978646E-005 -3.746047421291E-004 -1.078277134292E-003 # Dipole moment [system] (beta spin) +: 1.00000 -6.341293273060E-005 -2.716469928199E-004 6.833215193089E-005 # Dipole moment [system] (total spin) +: 1.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 1.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 1.00000 1.403821503487E-011 # Magnus interpol (matrix 1 of 2) +: 1.00000 1.495359391868E-011 # Magnus interpol (matrix 2 of 2) +: 1.00000 2 # Magnus total interpolations +: 1.20000 ### Checks passed ### +: 1.20000 ### Estimated time remaining: 34 second(s) ### +: 1.20000 3.721695025761E+002 # Enuc +: 1.20000 -1.351704915785E+003 # Ecore +: 1.20000 5.922068448471E+002 # Ecoul +: 1.20000 -6.015890354682E+001 # Exc(1) +: 1.20000 0.000000000000E+000 # Exc(2) +: 1.20000 -4.474874719081E+002 # Etot +: 1.20000 1.151240667241E-007 # Eadded +: 1.20000 7.595146321749E-001 # +: 1.20000 -3.873007719513E-005 -3.574946103910E-004 6.173059987524E-004 # Dipole moment [system] (alpha spin) +: 1.20000 -5.074338350219E-005 -3.668360451696E-004 -1.176434700735E-003 # Dipole moment [system] (beta spin) +: 1.20000 -5.207578336375E-005 -2.561321446652E-004 7.135947684683E-005 # Dipole moment [system] (total spin) +: 1.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 1.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 1.20000 1.886246714378E-011 # Magnus interpol (matrix 1 of 2) +: 1.20000 1.588595921476E-011 # Magnus interpol (matrix 2 of 2) +: 1.20000 2 # Magnus total interpolations +: 1.40000 ### Checks passed ### +: 1.40000 ### Estimated time remaining: 32 second(s) ### +: 1.40000 3.721695025761E+002 # Enuc +: 1.40000 -1.351704923959E+003 # Ecore +: 1.40000 5.922068563333E+002 # Ecoul +: 1.40000 -6.015890685832E+001 # Exc(1) +: 1.40000 0.000000000000E+000 # Exc(2) +: 1.40000 -4.474874719081E+002 # Etot +: 1.40000 1.151238393504E-007 # Eadded +: 1.40000 7.595145549464E-001 # +: 1.40000 -3.327920767582E-005 -3.498989090591E-004 7.194157172512E-004 # Dipole moment [system] (alpha spin) +: 1.40000 -4.497641084633E-005 -3.592619015933E-004 -1.282272244719E-003 # Dipole moment [system] (beta spin) +: 1.40000 -4.085794117792E-005 -2.409622997366E-004 6.763165136193E-005 # Dipole moment [system] (total spin) +: 1.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 1.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 1.40000 1.915800851293E-011 # Magnus interpol (matrix 1 of 2) +: 1.40000 1.993205600570E-011 # Magnus interpol (matrix 2 of 2) +: 1.40000 2 # Magnus total interpolations +: 1.60000 ### Checks passed ### +: 1.60000 ### Estimated time remaining: 30 second(s) ### +: 1.60000 3.721695025761E+002 # Enuc +: 1.60000 -1.351704925610E+003 # Ecore +: 1.60000 5.922068594929E+002 # Ecoul +: 1.60000 -6.015890836711E+001 # Exc(1) +: 1.60000 0.000000000000E+000 # Exc(2) +: 1.60000 -4.474874719081E+002 # Etot +: 1.60000 1.151172455138E-007 # Eadded +: 1.60000 7.595144610000E-001 # +: 1.60000 -2.828830573343E-005 -3.429686267111E-004 7.485459404765E-004 # Dipole moment [system] (alpha spin) +: 1.60000 -3.967600428290E-005 -3.524107444477E-004 -1.319579528716E-003 # Dipole moment [system] (beta spin) +: 1.60000 -3.056663267920E-005 -2.271808602483E-004 5.945459059018E-005 # Dipole moment [system] (total spin) +: 1.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 1.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 1.60000 1.888977863018E-011 # Magnus interpol (matrix 1 of 2) +: 1.60000 1.716937703122E-011 # Magnus interpol (matrix 2 of 2) +: 1.60000 2 # Magnus total interpolations +: 1.80000 ### Checks passed ### +: 1.80000 ### Estimated time remaining: 28 second(s) ### +: 1.80000 3.721695025761E+002 # Enuc +: 1.80000 -1.351704920823E+003 # Ecore +: 1.80000 5.922068552180E+002 # Ecoul +: 1.80000 -6.015890887941E+001 # Exc(1) +: 1.80000 0.000000000000E+000 # Exc(2) +: 1.80000 -4.474874719081E+002 # Etot +: 1.80000 1.151174728875E-007 # Eadded +: 1.80000 7.595143538348E-001 # +: 1.80000 -2.363774961545E-005 -3.365416435157E-004 7.598515542922E-004 # Dipole moment [system] (alpha spin) +: 1.80000 -3.473373431184E-005 -3.461307626704E-004 -1.342832683366E-003 # Dipole moment [system] (beta spin) +: 1.80000 -2.097380661858E-005 -2.144738952374E-004 4.750704975601E-005 # Dipole moment [system] (total spin) +: 1.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 1.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 1.80000 1.267330684840E-011 # Magnus interpol (matrix 1 of 2) +: 1.80000 1.310440644886E-011 # Magnus interpol (matrix 2 of 2) +: 1.80000 2 # Magnus total interpolations +: 2.00000 ### Checks passed ### +: 2.00000 ### Estimated time remaining: 26 second(s) ### +: 2.00000 3.721695025761E+002 # Enuc +: 2.00000 -1.351704910823E+003 # Ecore +: 2.00000 5.922068442485E+002 # Ecoul +: 2.00000 -6.015890790937E+001 # Exc(1) +: 2.00000 0.000000000000E+000 # Exc(2) +: 2.00000 -4.474874719081E+002 # Etot +: 2.00000 1.151156538981E-007 # Eadded +: 2.00000 7.595142348750E-001 # +: 2.00000 -1.933440003832E-005 -3.306844838020E-004 7.594596492829E-004 # Dipole moment [system] (alpha spin) +: 2.00000 -3.016566988556E-005 -3.404926561110E-004 -1.359920070413E-003 # Dipole moment [system] (beta spin) +: 2.00000 -1.210239260097E-005 -2.029786289786E-004 3.002775769962E-005 # Dipole moment [system] (total spin) +: 2.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 2.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 2.00000 8.970379994366E-012 # Magnus interpol (matrix 1 of 2) +: 2.00000 8.247735827638E-012 # Magnus interpol (matrix 2 of 2) +: 2.00000 2 # Magnus total interpolations +: 2.20000 ### Checks passed ### +: 2.20000 ### Estimated time remaining: 24 second(s) ### +: 2.20000 3.721695025761E+002 # Enuc +: 2.20000 -1.351704897356E+003 # Ecore +: 2.20000 5.922068295540E+002 # Ecoul +: 2.20000 -6.015890668239E+001 # Exc(1) +: 2.20000 0.000000000000E+000 # Exc(2) +: 2.20000 -4.474874719082E+002 # Etot +: 2.20000 1.151109927378E-007 # Eadded +: 2.20000 7.595141062776E-001 # +: 2.20000 -1.519357655688E-005 -3.250570803885E-004 7.072263791503E-004 # Dipole moment [system] (alpha spin) +: 2.20000 -2.579053507468E-005 -3.351566930370E-004 -1.326337495503E-003 # Dipole moment [system] (beta spin) +: 2.20000 -3.586434329961E-006 -1.920152625043E-004 1.137706247679E-005 # Dipole moment [system] (total spin) +: 2.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 2.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 2.20000 1.580291453251E-012 # Magnus interpol (matrix 1 of 2) +: 2.20000 2.340572180515E-012 # Magnus interpol (matrix 2 of 2) +: 2.20000 2 # Magnus total interpolations +: 2.40000 ### Checks passed ### +: 2.40000 ### Estimated time remaining: 22 second(s) ### +: 2.40000 3.721695025761E+002 # Enuc +: 2.40000 -1.351704881767E+003 # Ecore +: 2.40000 5.922068120580E+002 # Ecoul +: 2.40000 -6.015890477480E+001 # Exc(1) +: 2.40000 0.000000000000E+000 # Exc(2) +: 2.40000 -4.474874719082E+002 # Etot +: 2.40000 1.151099695562E-007 # Eadded +: 2.40000 7.595139718114E-001 # +: 2.40000 -1.092220039745E-005 -3.192679992807E-004 6.462827977239E-004 # Dipole moment [system] (alpha spin) +: 2.40000 -2.131582361820E-005 -3.297284499819E-004 -1.286037041112E-003 # Dipole moment [system] (beta spin) +: 2.40000 5.159653264641E-006 -1.807979383557E-004 -9.266064558591E-006 # Dipole moment [system] (total spin) +: 2.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 2.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 2.40000 2.459255021847E-012 # Magnus interpol (matrix 1 of 2) +: 2.40000 2.841282764621E-012 # Magnus interpol (matrix 2 of 2) +: 2.40000 2 # Magnus total interpolations +: 2.60000 ### Checks passed ### +: 2.60000 ### Estimated time remaining: 20 second(s) ### +: 2.60000 3.721695025761E+002 # Enuc +: 2.60000 -1.351704865146E+003 # Ecore +: 2.60000 5.922067936893E+002 # Ecoul +: 2.60000 -6.015890302737E+001 # Exc(1) +: 2.60000 0.000000000000E+000 # Exc(2) +: 2.60000 -4.474874719082E+002 # Etot +: 2.60000 1.151051947090E-007 # Eadded +: 2.60000 7.595138339136E-001 # +: 2.60000 -6.250742812242E-006 -3.129415669170E-004 5.864736438098E-004 # Dipole moment [system] (alpha spin) +: 2.60000 -1.647230798163E-005 -3.238244666610E-004 -1.246972373422E-003 # Dipole moment [system] (beta spin) +: 2.60000 1.467462651483E-005 -1.685675226426E-004 -3.001055078204E-005 # Dipole moment [system] (total spin) +: 2.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 2.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 2.60000 7.642553256915E-012 # Magnus interpol (matrix 1 of 2) +: 2.60000 6.596945212323E-012 # Magnus interpol (matrix 2 of 2) +: 2.60000 2 # Magnus total interpolations +: 2.80000 ### Checks passed ### +: 2.80000 ### Estimated time remaining: 18 second(s) ### +: 2.80000 3.721695025761E+002 # Enuc +: 2.80000 -1.351704849247E+003 # Ecore +: 2.80000 5.922067765435E+002 # Ecoul +: 2.80000 -6.015890178123E+001 # Exc(1) +: 2.80000 0.000000000000E+000 # Exc(2) +: 2.80000 -4.474874719082E+002 # Etot +: 2.80000 1.151005335487E-007 # Eadded +: 2.80000 7.595136948535E-001 # +: 2.80000 -1.090148947114E-006 -3.058838125858E-004 4.937016192143E-004 # Dipole moment [system] (alpha spin) +: 2.80000 -1.116605798934E-005 -3.172411422074E-004 -1.174834111274E-003 # Dipole moment [system] (beta spin) +: 2.80000 2.514147038291E-005 -1.549264438694E-004 -5.064431322984E-005 # Dipole moment [system] (total spin) +: 2.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 2.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 2.80000 7.874367824456E-012 # Magnus interpol (matrix 1 of 2) +: 2.80000 7.920109013071E-012 # Magnus interpol (matrix 2 of 2) +: 2.80000 2 # Magnus total interpolations +: 3.00000 ### Checks passed ### +: 3.00000 ### Estimated time remaining: 16 second(s) ### +: 3.00000 3.721695025761E+002 # Enuc +: 3.00000 -1.351704832472E+003 # Ecore +: 3.00000 5.922067585455E+002 # Ecoul +: 3.00000 -6.015890055826E+001 # Exc(1) +: 3.00000 0.000000000000E+000 # Exc(2) +: 3.00000 -4.474874719082E+002 # Etot +: 3.00000 1.150990556198E-007 # Eadded +: 3.00000 7.595135575740E-001 # +: 3.00000 4.850879706808E-006 -2.976773025187E-004 4.045857125281E-004 # Dipole moment [system] (alpha spin) +: 3.00000 -5.102187857986E-006 -3.095526058141E-004 -1.103117723654E-003 # Dipole moment [system] (beta spin) +: 3.00000 3.714636915397E-005 -1.390313974241E-004 -6.804383229565E-005 # Dipole moment [system] (total spin) +: 3.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 3.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 3.00000 9.842793247117E-012 # Magnus interpol (matrix 1 of 2) +: 3.00000 9.056755345682E-012 # Magnus interpol (matrix 2 of 2) +: 3.00000 2 # Magnus total interpolations +: 3.20000 ### Checks passed ### +: 3.20000 ### Estimated time remaining: 15 second(s) ### +: 3.20000 3.721695025761E+002 # Enuc +: 3.20000 -1.351704816354E+003 # Ecore +: 3.20000 5.922067418471E+002 # Ecoul +: 3.20000 -6.015889997705E+001 # Exc(1) +: 3.20000 0.000000000000E+000 # Exc(2) +: 3.20000 -4.474874719082E+002 # Etot +: 3.20000 1.150993966803E-007 # Eadded +: 3.20000 7.595134239337E-001 # +: 3.20000 1.142627364636E-005 -2.885274029518E-004 3.309705407436E-004 # Dipole moment [system] (alpha spin) +: 3.20000 1.576190927111E-006 -3.009519891854E-004 -1.045466375012E-003 # Dipole moment [system] (beta spin) +: 3.20000 5.040014191060E-005 -1.212808811886E-004 -8.400765543866E-005 # Dipole moment [system] (total spin) +: 3.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 3.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 3.20000 7.050804384789E-012 # Magnus interpol (matrix 1 of 2) +: 3.20000 6.801448293459E-012 # Magnus interpol (matrix 2 of 2) +: 3.20000 2 # Magnus total interpolations +: 3.40000 ### Checks passed ### +: 3.40000 ### Estimated time remaining: 13 second(s) ### +: 3.40000 3.721695025761E+002 # Enuc +: 3.40000 -1.351704799001E+003 # Ecore +: 3.40000 5.922067239522E+002 # Ecoul +: 3.40000 -6.015889943562E+001 # Exc(1) +: 3.40000 0.000000000000E+000 # Exc(2) +: 3.40000 -4.474874719082E+002 # Etot +: 3.40000 1.150909838543E-007 # Eadded +: 3.40000 7.595132949460E-001 # +: 3.40000 1.856139733114E-005 -2.784671502214E-004 2.314165863782E-004 # Dipole moment [system] (alpha spin) +: 3.40000 8.799252283254E-006 -2.914622902601E-004 -9.588292207554E-004 # Dipole moment [system] (beta spin) +: 3.40000 6.475832689468E-005 -1.017309295506E-004 -9.692445554738E-005 # Dipole moment [system] (total spin) +: 3.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 3.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 3.40000 6.173728195336E-012 # Magnus interpol (matrix 1 of 2) +: 3.40000 5.616840326184E-012 # Magnus interpol (matrix 2 of 2) +: 3.40000 2 # Magnus total interpolations +: 3.60000 ### Checks passed ### +: 3.60000 ### Estimated time remaining: 11 second(s) ### +: 3.60000 3.721695025761E+002 # Enuc +: 3.60000 -1.351704781504E+003 # Ecore +: 3.60000 5.922067061529E+002 # Ecoul +: 3.60000 -6.015889913356E+001 # Exc(1) +: 3.60000 0.000000000000E+000 # Exc(2) +: 3.60000 -4.474874719082E+002 # Etot +: 3.60000 1.150879143097E-007 # Eadded +: 3.60000 7.595131714087E-001 # +: 3.60000 2.610914022405E-005 -2.677152951485E-004 1.535288354940E-004 # Dipole moment [system] (alpha spin) +: 3.60000 1.642288202852E-005 -2.812939517689E-004 -8.893241396265E-004 # Dipole moment [system] (beta spin) +: 3.60000 7.992969953996E-005 -8.081073598731E-005 -1.053071253026E-004 # Dipole moment [system] (total spin) +: 3.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 3.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 3.60000 2.530753384633E-012 # Magnus interpol (matrix 1 of 2) +: 3.60000 2.453592884422E-012 # Magnus interpol (matrix 2 of 2) +: 3.60000 2 # Magnus total interpolations +: 3.80000 ### Checks passed ### +: 3.80000 ### Estimated time remaining: 9 second(s) ### +: 3.80000 3.721695025761E+002 # Enuc +: 3.80000 -1.351704762584E+003 # Ecore +: 3.80000 5.922066865437E+002 # Ecoul +: 3.80000 -6.015889844417E+001 # Exc(1) +: 3.80000 0.000000000000E+000 # Exc(2) +: 3.80000 -4.474874719082E+002 # Etot +: 3.80000 1.150858679466E-007 # Eadded +: 3.80000 7.595130537141E-001 # +: 3.80000 3.373305723464E-005 -2.567283265771E-004 8.316846727230E-005 # Dipole moment [system] (alpha spin) +: 3.80000 2.411105332989E-005 -2.708945657766E-004 -8.249216586985E-004 # Dipole moment [system] (beta spin) +: 3.80000 9.524178785547E-005 -5.942438144224E-005 -1.112650125964E-004 # Dipole moment [system] (total spin) +: 3.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 3.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 3.80000 1.931899085150E-012 # Magnus interpol (matrix 1 of 2) +: 3.80000 1.305289210052E-012 # Magnus interpol (matrix 2 of 2) +: 3.80000 2 # Magnus total interpolations +: 4.00000 ### Checks passed ### +: 4.00000 ### Estimated time remaining: 7 second(s) ### +: 4.00000 3.721695025761E+002 # Enuc +: 4.00000 -1.351704745225E+003 # Ecore +: 4.00000 5.922066689538E+002 # Ecoul +: 4.00000 -6.015889821323E+001 # Exc(1) +: 4.00000 0.000000000000E+000 # Exc(2) +: 4.00000 -4.474874719082E+002 # Etot +: 4.00000 1.150852995124E-007 # Eadded +: 4.00000 7.595129423796E-001 # +: 4.00000 4.112701162207E-005 -2.459163902273E-004 6.651754789991E-006 # Dipole moment [system] (alpha spin) +: 4.00000 3.156099254831E-005 -2.606661317772E-004 -7.504429319698E-004 # Dipole moment [system] (beta spin) +: 4.00000 1.100856814862E-004 -3.838401106115E-005 -1.133029983500E-004 # Dipole moment [system] (total spin) +: 4.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 4.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 4.00000 1.008748640174E-012 # Magnus interpol (matrix 1 of 2) +: 4.00000 6.413758413260E-013 # Magnus interpol (matrix 2 of 2) +: 4.00000 2 # Magnus total interpolations +: 4.20000 ### Checks passed ### +: 4.20000 ### Estimated time remaining: 5 second(s) ### +: 4.20000 3.721695025761E+002 # Enuc +: 4.20000 -1.351704728504E+003 # Ecore +: 4.20000 5.922066515089E+002 # Ecoul +: 4.20000 -6.015889748938E+001 # Exc(1) +: 4.20000 0.000000000000E+000 # Exc(2) +: 4.20000 -4.474874719082E+002 # Etot +: 4.20000 1.150799562311E-007 # Eadded +: 4.20000 7.595128378964E-001 # +: 4.20000 4.816496931248E-005 -2.354560793760E-004 -5.703184017376E-005 # Dipole moment [system] (alpha spin) +: 4.20000 3.864554451205E-005 -2.507817018760E-004 -6.856167088750E-004 # Dipole moment [system] (beta spin) +: 4.20000 1.242081911474E-004 -1.803927034061E-005 -1.121603702189E-004 # Dipole moment [system] (total spin) +: 4.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 4.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 4.20000 3.912425938779E-013 # Magnus interpol (matrix 1 of 2) +: 4.20000 1.232458579636E-012 # Magnus interpol (matrix 2 of 2) +: 4.20000 2 # Magnus total interpolations +: 4.40000 ### Checks passed ### +: 4.40000 ### Estimated time remaining: 4 second(s) ### +: 4.40000 3.721695025761E+002 # Enuc +: 4.40000 -1.351704715865E+003 # Ecore +: 4.40000 5.922066386102E+002 # Ecoul +: 4.40000 -6.015889722960E+001 # Exc(1) +: 4.40000 0.000000000000E+000 # Exc(2) +: 4.40000 -4.474874719082E+002 # Etot +: 4.40000 1.150810930994E-007 # Eadded +: 4.40000 7.595127415816E-001 # +: 4.40000 5.444501640106E-005 -2.259300430385E-004 -1.036603148696E-004 # Dipole moment [system] (alpha spin) +: 4.40000 4.496227223960E-005 -2.418166030926E-004 -6.337915106900E-004 # Dipole moment [system] (beta spin) +: 4.40000 1.368049659636E-004 4.518647749308E-007 -1.069636467298E-004 # Dipole moment [system] (total spin) +: 4.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 4.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 4.40000 1.308619879126E-012 # Magnus interpol (matrix 1 of 2) +: 4.40000 8.362199821477E-013 # Magnus interpol (matrix 2 of 2) +: 4.40000 2 # Magnus total interpolations +: 4.60000 ### Checks passed ### +: 4.60000 ### Estimated time remaining: 2 second(s) ### +: 4.60000 3.721695025761E+002 # Enuc +: 4.60000 -1.351704707748E+003 # Ecore +: 4.60000 5.922066304144E+002 # Ecoul +: 4.60000 -6.015889715082E+001 # Exc(1) +: 4.60000 0.000000000000E+000 # Exc(2) +: 4.60000 -4.474874719082E+002 # Etot +: 4.60000 1.150767729996E-007 # Eadded +: 4.60000 7.595126551440E-001 # +: 4.60000 5.996078005133E-005 -2.173469848490E-004 -1.617860843762E-004 # Dipole moment [system] (alpha spin) +: 4.60000 5.050496465309E-005 -2.337751011163E-004 -5.697356552105E-004 # Dipole moment [system] (beta spin) +: 4.60000 1.478634220593E-004 1.707642494608E-005 -1.010335607568E-004 # Dipole moment [system] (total spin) +: 4.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 4.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 4.60000 2.715605518233E-013 # Magnus interpol (matrix 1 of 2) +: 4.60000 8.752998326145E-013 # Magnus interpol (matrix 2 of 2) +: 4.60000 2 # Magnus total interpolations +: 4.80000 ### Propagation finished ### + + Parallel integral file used 98 records with 0 large values + + + Task times cpu: 43.7s wall: 43.7s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +heap block 'gridpts', handle 69, address 0x7fa36698d798: + type of elements: double precision + number of elements: 33554432 + address of client space: 0x7fa36698d800 + index for client space: 17541906963635 + total number of bytes: 268435568 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 1 0 + maximum number of blocks 22 53 + current total bytes 268435568 0 + maximum total bytes 342153560 22517672 + maximum total K-bytes 342154 22518 + maximum total M-bytes 343 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 50.7s wall: 50.7s From 077113ca1ea47ff587b94f8a7a3c78d253d239a3 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 15 Dec 2022 15:56:30 -0800 Subject: [PATCH 132/134] update --- QA/tests/ch5n_nbo/ch5n_nbo.out | 1079 ++++++++++++++++---------------- 1 file changed, 546 insertions(+), 533 deletions(-) diff --git a/QA/tests/ch5n_nbo/ch5n_nbo.out b/QA/tests/ch5n_nbo/ch5n_nbo.out index 8a1e543624..ef3227d19c 100644 --- a/QA/tests/ch5n_nbo/ch5n_nbo.out +++ b/QA/tests/ch5n_nbo/ch5n_nbo.out @@ -1,6 +1,6 @@ - argument 1 = /Users/edo/nwchem/nwchem/QA/tests/ch5n_nbo/ch5n_nbo.nw + argument 1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/ch5n_nbo/ch5n_nbo.nw NWChem w/ OpenMP: maximum threads = 1 - + ============================== echo of input deck ============================== @@ -46,26 +46,26 @@ task scf property - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2020 + + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -82,20 +82,20 @@ task scf property --------------- hostname = WE40672 - program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Thu Jan 20 09:41:42 2022 + program = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem + date = Thu Dec 15 15:55:45 2022 - compiled = Thu_Jan_20_09:41:26_2022 - source = /Users/edo/nwchem/nwchem-myfork - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-3041-g46a87fae1d + compiled = Thu_Dec_15_11:12:09_2022 + source = /Users/edo/nwchem/nwchem-edoapra-master + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-4232-g9621f8a386 ga revision = 5.8.1 - use scalapack = F - input = /Users/edo/nwchem/nwchem/QA/tests/ch5n_nbo/ch5n_nbo.nw + use scalapack = T + input = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/ch5n_nbo/ch5n_nbo.nw prefix = methylamine. data base = ./methylamine.db status = startup - nproc = 2 + nproc = 1 time left = -1s @@ -113,17 +113,17 @@ task scf property Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Methylamine...rhf/3-21g//Pople-Gordon standard geometry ------------------------------------------------------- Basis "ao basis" -> "" (cartesian) @@ -135,17 +135,17 @@ task scf property 1 S 1.72256000E+02 0.061767 1 S 2.59109000E+01 0.358794 1 S 5.53335000E+00 0.700713 - + 2 S 3.66498000E+00 -0.395897 2 S 7.70545000E-01 1.215840 - + 3 P 3.66498000E+00 0.236460 3 P 7.70545000E-01 0.860619 - + 4 S 1.95857000E-01 1.000000 - + 5 P 1.95857000E-01 1.000000 - + N (Nitrogen) ------------ Exponent Coefficients @@ -153,26 +153,26 @@ task scf property 1 S 2.42766000E+02 0.059866 1 S 3.64851000E+01 0.352955 1 S 7.81449000E+00 0.706513 - + 2 S 5.42522000E+00 -0.413301 2 S 1.14915000E+00 1.224420 - + 3 P 5.42522000E+00 0.237972 3 P 1.14915000E+00 0.858953 - + 4 S 2.83205000E-01 1.000000 - + 5 P 2.83205000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 5.44717800E+00 0.156285 1 S 8.24547000E-01 0.904691 - + 2 S 1.83192000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -190,20 +190,20 @@ task scf property Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.05290211 0.71185194 0.00000000 @@ -213,14 +213,14 @@ task scf property 5 H 1.0000 0.56673311 1.07518494 -0.88998100 6 H 1.0000 -0.42321689 -1.09481506 0.82466200 7 H 1.0000 -0.42321689 -1.09481506 -0.82466200 - + Atomic Mass ----------- - + C 12.000000 N 14.003070 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 42.0501640369 @@ -229,14 +229,14 @@ task scf property X Y Z ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 0.0000000000 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.47000 @@ -260,8 +260,8 @@ task scf property 19 Torsion 4 1 2 7 -180.00000 20 Torsion 5 1 2 6 180.00000 21 Torsion 5 1 2 7 -60.00002 - - + + XYZ format geometry ------------------- 7 @@ -273,7 +273,7 @@ task scf property H 0.56673311 1.07518494 -0.88998100 H -0.42321689 -1.09481506 0.82466200 H -0.42321689 -1.09481506 -0.82466200 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -313,11 +313,11 @@ task scf property NWChem SCF Module ----------------- - - + + Methylamine...rhf/3-21g//Pople-Gordon standard geometry - - + + ao basis = "ao basis" functions = 28 @@ -342,14 +342,14 @@ task scf property - Forming initial guess at 0.0s - + Forming initial guess at 0.1s + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -93.95811521 - + Non-variational initial energy ------------------------------ @@ -358,7 +358,7 @@ task scf property 2-e energy = 71.724848 HOMO = -0.284461 LUMO = 0.165748 - + Starting SCF solution at 0.1s @@ -373,326 +373,29 @@ task scf property ---------------------------------------------- + Integral file = ./methylamine.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 5 Max. records in file = 117219 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.187D+04 #integrals = 7.148D+04 #direct = 0.0% #cached =100.0% + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -94.6569799642 5.76D-01 1.61D-01 0.1 - 2 -94.6769419394 2.08D-01 9.60D-02 0.1 - 3 -94.6794315982 7.27D-03 4.02D-03 0.2 - 4 -94.6794442175 4.80D-05 1.69D-05 0.2 + 1 -94.6569803630 5.76D-01 1.61D-01 0.2 + 2 -94.6769427089 2.08D-01 9.60D-02 0.2 + 3 -94.6794323073 7.27D-03 4.02D-03 0.2 + 4 -94.6794449266 4.80D-05 1.69D-05 0.2 Final RHF results ------------------ - Total SCF energy = -94.679444217463 - One-electron energy = -210.716791899971 - Two-electron energy = 73.987183645572 - Nuclear repulsion energy = 42.050164036937 - - Time for solution = 0.2s - - - Final eigenvalues - ----------------- - - 1 - 1 -15.4458 - 2 -11.1826 - 3 -1.1640 - 4 -0.8920 - 5 -0.6590 - 6 -0.5928 - 7 -0.5492 - 8 -0.5171 - 9 -0.3687 - 10 0.2663 - 11 0.3293 - 12 0.3359 - 13 0.3571 - 14 0.3821 - 15 0.4500 - 16 0.9476 - 17 0.9779 - 18 0.9873 - 19 1.2592 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.118262D+01 - MO Center= 5.3D-02, 7.1D-01, 1.2D-17, r^2= 2.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.987262 1 C s - - Vector 3 Occ=2.000000D+00 E=-1.163995D+00 - MO Center= -9.1D-02, -4.6D-01, -9.9D-16, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.597567 2 N s 6 0.208632 1 C s - 10 -0.198832 2 N s 11 0.176693 2 N s - - Vector 4 Occ=2.000000D+00 E=-8.920202D-01 - MO Center= -6.2D-04, 4.5D-01, -2.2D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.573813 1 C s 15 -0.334534 2 N s - 1 -0.180646 1 C s 2 0.174168 1 C s - - Vector 5 Occ=2.000000D+00 E=-6.589709D-01 - MO Center= -3.1D-02, -4.0D-01, 5.0D-15, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.323151 2 N pz 18 0.278358 2 N pz - 5 0.203085 1 C pz 25 0.187028 6 H s - 27 -0.187028 7 H s 9 0.172893 1 C pz - - Vector 6 Occ=2.000000D+00 E=-5.928086D-01 - MO Center= -2.0D-01, 4.5D-01, 8.2D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.312416 1 C px 7 0.242702 1 C px - 19 -0.234274 3 H s 20 -0.215917 3 H s - 12 0.192309 2 N px 16 0.189106 2 N px - - Vector 7 Occ=2.000000D+00 E=-5.492395D-01 - MO Center= 9.9D-02, 7.8D-02, 1.1D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.318201 2 N py 13 -0.316324 2 N py - 4 0.295968 1 C py 8 0.209281 1 C py - 3 0.165729 1 C px 7 0.155347 1 C px - - Vector 8 Occ=2.000000D+00 E=-5.170762D-01 - MO Center= 1.7D-01, 3.8D-01, 9.0D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.325108 1 C pz 9 0.275670 1 C pz - 14 -0.205748 2 N pz 18 -0.205257 2 N pz - 21 0.201916 4 H s 23 -0.201916 5 H s - 22 0.194877 4 H s 24 -0.194877 5 H s - - Vector 9 Occ=2.000000D+00 E=-3.687330D-01 - MO Center= 1.1D-01, -5.2D-01, -2.7D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.543111 2 N px 12 0.412271 2 N px - 15 0.262843 2 N s 20 0.210201 3 H s - 17 -0.204476 2 N py - - Vector 10 Occ=0.000000D+00 E= 2.663262D-01 - MO Center= -3.6D-01, -2.3D-01, -1.0D-13, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.174255 1 C s 15 1.178750 2 N s - 26 -0.743073 6 H s 28 -0.743073 7 H s - 20 -0.735768 3 H s 8 0.581689 1 C py - 22 -0.572895 4 H s 24 -0.572895 5 H s - 16 -0.324418 2 N px - - Vector 11 Occ=0.000000D+00 E= 3.293298D-01 - MO Center= 5.1D-02, 4.3D-01, -1.8D-12, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.025203 1 C s 15 -1.039044 2 N s - 22 -1.042909 4 H s 24 -1.042909 5 H s - 20 -0.708402 3 H s 26 0.607270 6 H s - 28 0.607270 7 H s 16 0.233517 2 N px - 8 0.198994 1 C py 7 0.174491 1 C px - - Vector 12 Occ=0.000000D+00 E= 3.359297D-01 - MO Center= 2.6D-01, 3.7D-01, 1.4D-12, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 -1.231543 4 H s 24 1.231543 5 H s - 9 1.165735 1 C pz 26 -0.711954 6 H s - 28 0.711954 7 H s 18 0.408873 2 N pz - 5 0.253926 1 C pz - - Vector 13 Occ=0.000000D+00 E= 3.570777D-01 - MO Center= -5.2D-01, 1.0D+00, 2.9D-13, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.779084 3 H s 7 1.442407 1 C px - 22 -0.775480 4 H s 24 -0.775480 5 H s - 3 0.308292 1 C px 16 -0.279779 2 N px - 6 -0.266419 1 C s 15 0.245125 2 N s - - Vector 14 Occ=0.000000D+00 E= 3.821131D-01 - MO Center= -2.1D-01, -4.3D-01, 2.1D-13, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.058718 6 H s 28 -1.058718 7 H s - 18 -0.955791 2 N pz 9 0.903276 1 C pz - 22 -0.852884 4 H s 24 0.852884 5 H s - 14 -0.261729 2 N pz - - Vector 15 Occ=0.000000D+00 E= 4.500279D-01 - MO Center= 2.0D-02, 2.6D-01, 3.9D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.467767 1 C py 17 1.185691 2 N py - 6 -0.952927 1 C s 15 0.655987 2 N s - 26 0.513206 6 H s 28 0.513206 7 H s - 13 0.304274 2 N py 16 0.263856 2 N px - 4 0.207185 1 C py 20 -0.196480 3 H s - - Vector 16 Occ=0.000000D+00 E= 9.475548D-01 - MO Center= -4.5D-02, 4.9D-01, 7.8D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.191373 1 C pz 5 -0.669229 1 C pz - 21 -0.530542 4 H s 23 0.530542 5 H s - 25 -0.316782 6 H s 27 0.316782 7 H s - - Vector 17 Occ=0.000000D+00 E= 9.778730D-01 - MO Center= 1.4D-01, 6.4D-01, -6.2D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.205748 1 C px 19 0.645234 3 H s - 3 -0.616986 1 C px 8 -0.602120 1 C py - 4 0.482282 1 C py 15 -0.290395 2 N s - 21 -0.182479 4 H s 23 -0.182479 5 H s - 25 0.174575 6 H s 27 0.174575 7 H s - - Vector 18 Occ=0.000000D+00 E= 9.873209D-01 - MO Center= 7.5D-02, 7.9D-01, -8.5D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.113158 1 C py 4 -0.924761 1 C py - 7 0.747237 1 C px 3 -0.371464 1 C px - 15 0.319230 2 N s 21 -0.309584 4 H s - 23 -0.309584 5 H s - - Vector 19 Occ=0.000000D+00 E= 1.259218D+00 - MO Center= 4.8D-02, 3.0D-02, 3.6D-13, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.512384 1 C pz 22 -0.945063 4 H s - 24 0.945063 5 H s 5 -0.815072 1 C pz - 25 0.672610 6 H s 27 -0.672610 7 H s - 18 -0.661805 2 N pz 26 -0.459388 6 H s - 28 0.459388 7 H s 21 0.305528 4 H s - - - center of mass - -------------- - x = 0.04154841 y = -0.06271122 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 82.041366847001 -3.638323981209 0.000000000000 - -3.638323981209 17.823512633679 0.000000000000 - 0.000000000000 0.000000000000 78.671997791295 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.39 1.99 0.36 1.59 1.06 1.39 - 2 N 7 7.77 1.99 0.36 1.82 1.35 2.26 - 3 H 1 0.83 0.48 0.35 - 4 H 1 0.79 0.48 0.32 - 5 H 1 0.79 0.48 0.32 - 6 H 1 0.71 0.46 0.25 - 7 H 1 0.71 0.46 0.25 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -0.000000 0.000000 18.000000 - - 1 1 0 0 -0.639217 0.000000 -0.000000 - 1 0 1 0 0.237259 0.000000 0.000000 - 1 0 0 1 -0.000000 0.000000 0.000000 - - 2 2 0 0 -10.994107 0.000000 7.096194 - 2 1 1 0 1.787395 0.000000 3.722922 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -10.586842 0.000000 46.171099 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -9.210443 0.000000 10.514167 - - - Task times cpu: 0.2s wall: 0.2s - - - NWChem Input Module - ------------------- - - - NWChem Property Module - ---------------------- - - - Methylamine...rhf/3-21g//Pople-Gordon standard geometry - - NWChem SCF Module - ----------------- - - - Methylamine...rhf/3-21g//Pople-Gordon standard geometry - - - - ao basis = "ao basis" - functions = 28 - atoms = 7 - closed shells = 9 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./methylamine.movecs - output vectors = ./methylamine.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - N 3-21g 5 9 3s2p - H 3-21g 2 2 2s - - - - Forming initial guess at 0.3s - - - Loading old vectors from job with title : - -Methylamine...rhf/3-21g//Pople-Gordon standard geometry - - - Starting SCF solution at 0.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -94.6794442175 4.80D-05 1.58D-05 0.3 - - - Final RHF results - ------------------ - - Total SCF energy = -94.679444217463 - One-electron energy = -210.716791899971 - Two-electron energy = 73.987183645572 + Total SCF energy = -94.679444926574 + One-electron energy = -210.716788537227 + Two-electron energy = 73.987179573716 Nuclear repulsion energy = 42.050164036937 Time for solution = 0.0s @@ -721,165 +424,165 @@ Methylamine...rhf/3-21g//Pople-Gordon standard geometry 17 0.9779 18 0.9873 19 1.2592 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.118262D+01 - MO Center= 5.3D-02, 7.1D-01, 9.3D-18, r^2= 2.8D-02 + MO Center= 5.3D-02, 7.1D-01, -1.0D-17, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.987262 1 C s - + Vector 3 Occ=2.000000D+00 E=-1.163995D+00 - MO Center= -9.1D-02, -4.6D-01, 1.7D-16, r^2= 9.2D-01 + MO Center= -9.1D-02, -4.6D-01, 2.5D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.597567 2 N s 6 0.208632 1 C s + 15 0.597567 2 N s 6 0.208631 1 C s 10 -0.198832 2 N s 11 0.176693 2 N s - - Vector 4 Occ=2.000000D+00 E=-8.920202D-01 - MO Center= -6.2D-04, 4.5D-01, -9.9D-16, r^2= 1.7D+00 + + Vector 4 Occ=2.000000D+00 E=-8.920205D-01 + MO Center= -6.2D-04, 4.5D-01, 2.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.573813 1 C s 15 -0.334534 2 N s - 1 -0.180646 1 C s 2 0.174168 1 C s - - Vector 5 Occ=2.000000D+00 E=-6.589709D-01 - MO Center= -3.1D-02, -4.0D-01, 4.2D-15, r^2= 1.6D+00 + 6 0.573814 1 C s 15 -0.334534 2 N s + 1 -0.180647 1 C s 2 0.174168 1 C s + + Vector 5 Occ=2.000000D+00 E=-6.589713D-01 + MO Center= -3.1D-02, -4.0D-01, -1.8D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.323151 2 N pz 18 0.278358 2 N pz 5 0.203085 1 C pz 25 0.187028 6 H s 27 -0.187028 7 H s 9 0.172893 1 C pz - - Vector 6 Occ=2.000000D+00 E=-5.928086D-01 - MO Center= -2.0D-01, 4.5D-01, 7.6D-16, r^2= 1.5D+00 + + Vector 6 Occ=2.000000D+00 E=-5.928089D-01 + MO Center= -2.0D-01, 4.5D-01, 1.0D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.312416 1 C px 7 0.242702 1 C px - 19 -0.234274 3 H s 20 -0.215917 3 H s + 3 0.312415 1 C px 7 0.242701 1 C px + 19 -0.234275 3 H s 20 -0.215917 3 H s 12 0.192309 2 N px 16 0.189106 2 N px - - Vector 7 Occ=2.000000D+00 E=-5.492395D-01 - MO Center= 9.9D-02, 7.8D-02, 1.3D-15, r^2= 1.7D+00 + + Vector 7 Occ=2.000000D+00 E=-5.492397D-01 + MO Center= 9.9D-02, 7.8D-02, 1.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.318201 2 N py 13 -0.316324 2 N py - 4 0.295968 1 C py 8 0.209281 1 C py - 3 0.165729 1 C px 7 0.155347 1 C px - - Vector 8 Occ=2.000000D+00 E=-5.170762D-01 - MO Center= 1.7D-01, 3.8D-01, 7.5D-15, r^2= 2.0D+00 + 17 -0.318200 2 N py 13 -0.316324 2 N py + 4 0.295967 1 C py 8 0.209280 1 C py + 3 0.165730 1 C px 7 0.155348 1 C px + + Vector 8 Occ=2.000000D+00 E=-5.170761D-01 + MO Center= 1.7D-01, 3.8D-01, -7.4D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.325108 1 C pz 9 0.275670 1 C pz - 14 -0.205748 2 N pz 18 -0.205257 2 N pz + 14 -0.205748 2 N pz 18 -0.205258 2 N pz 21 0.201916 4 H s 23 -0.201916 5 H s - 22 0.194877 4 H s 24 -0.194877 5 H s - - Vector 9 Occ=2.000000D+00 E=-3.687330D-01 - MO Center= 1.1D-01, -5.2D-01, -2.6D-15, r^2= 1.4D+00 + 22 0.194878 4 H s 24 -0.194878 5 H s + + Vector 9 Occ=2.000000D+00 E=-3.687332D-01 + MO Center= 1.1D-01, -5.2D-01, -1.6D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543111 2 N px 12 0.412271 2 N px 15 0.262843 2 N s 20 0.210201 3 H s 17 -0.204476 2 N py - - Vector 10 Occ=0.000000D+00 E= 2.663262D-01 - MO Center= -3.6D-01, -2.3D-01, -1.4D-13, r^2= 3.7D+00 + + Vector 10 Occ=0.000000D+00 E= 2.663259D-01 + MO Center= -3.6D-01, -2.3D-01, -1.6D-13, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.174255 1 C s 15 1.178750 2 N s - 26 -0.743073 6 H s 28 -0.743073 7 H s - 20 -0.735768 3 H s 8 0.581689 1 C py + 6 1.174257 1 C s 15 1.178751 2 N s + 26 -0.743071 6 H s 28 -0.743071 7 H s + 20 -0.735769 3 H s 8 0.581692 1 C py 22 -0.572895 4 H s 24 -0.572895 5 H s - 16 -0.324418 2 N px - - Vector 11 Occ=0.000000D+00 E= 3.293298D-01 - MO Center= 5.1D-02, 4.3D-01, -5.7D-13, r^2= 4.3D+00 + 16 -0.324419 2 N px + + Vector 11 Occ=0.000000D+00 E= 3.293294D-01 + MO Center= 5.1D-02, 4.3D-01, -8.9D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.025203 1 C s 15 -1.039044 2 N s + 6 2.025202 1 C s 15 -1.039044 2 N s 22 -1.042909 4 H s 24 -1.042909 5 H s - 20 -0.708402 3 H s 26 0.607270 6 H s - 28 0.607270 7 H s 16 0.233517 2 N px - 8 0.198994 1 C py 7 0.174491 1 C px - - Vector 12 Occ=0.000000D+00 E= 3.359297D-01 - MO Center= 2.6D-01, 3.7D-01, 2.4D-13, r^2= 3.9D+00 + 20 -0.708399 3 H s 26 0.607271 6 H s + 28 0.607271 7 H s 16 0.233517 2 N px + 8 0.198996 1 C py 7 0.174492 1 C px + + Vector 12 Occ=0.000000D+00 E= 3.359293D-01 + MO Center= 2.6D-01, 3.7D-01, 7.6D-13, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.231543 4 H s 24 1.231543 5 H s - 9 1.165735 1 C pz 26 -0.711954 6 H s - 28 0.711954 7 H s 18 0.408873 2 N pz + 22 -1.231542 4 H s 24 1.231542 5 H s + 9 1.165735 1 C pz 26 -0.711953 6 H s + 28 0.711953 7 H s 18 0.408873 2 N pz 5 0.253926 1 C pz - - Vector 13 Occ=0.000000D+00 E= 3.570777D-01 - MO Center= -5.2D-01, 1.0D+00, 2.3D-13, r^2= 2.6D+00 + + Vector 13 Occ=0.000000D+00 E= 3.570776D-01 + MO Center= -5.2D-01, 1.0D+00, -5.0D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.779084 3 H s 7 1.442407 1 C px + 20 1.779083 3 H s 7 1.442406 1 C px 22 -0.775480 4 H s 24 -0.775480 5 H s - 3 0.308292 1 C px 16 -0.279779 2 N px - 6 -0.266419 1 C s 15 0.245125 2 N s - - Vector 14 Occ=0.000000D+00 E= 3.821131D-01 - MO Center= -2.1D-01, -4.3D-01, 2.1D-13, r^2= 3.7D+00 + 3 0.308293 1 C px 16 -0.279779 2 N px + 6 -0.266421 1 C s 15 0.245126 2 N s + + Vector 14 Occ=0.000000D+00 E= 3.821130D-01 + MO Center= -2.1D-01, -4.3D-01, 2.2D-13, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.058718 6 H s 28 -1.058718 7 H s + 26 1.058717 6 H s 28 -1.058717 7 H s 18 -0.955791 2 N pz 9 0.903276 1 C pz 22 -0.852884 4 H s 24 0.852884 5 H s 14 -0.261729 2 N pz - - Vector 15 Occ=0.000000D+00 E= 4.500279D-01 - MO Center= 2.0D-02, 2.6D-01, 1.2D-14, r^2= 2.5D+00 + + Vector 15 Occ=0.000000D+00 E= 4.500272D-01 + MO Center= 2.0D-02, 2.6D-01, 5.6D-14, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.467767 1 C py 17 1.185691 2 N py - 6 -0.952927 1 C s 15 0.655987 2 N s - 26 0.513206 6 H s 28 0.513206 7 H s - 13 0.304274 2 N py 16 0.263856 2 N px - 4 0.207185 1 C py 20 -0.196480 3 H s - - Vector 16 Occ=0.000000D+00 E= 9.475548D-01 - MO Center= -4.5D-02, 4.9D-01, 1.6D-15, r^2= 2.1D+00 + 8 1.467766 1 C py 17 1.185692 2 N py + 6 -0.952929 1 C s 15 0.655986 2 N s + 26 0.513205 6 H s 28 0.513205 7 H s + 13 0.304274 2 N py 16 0.263857 2 N px + 4 0.207184 1 C py 20 -0.196480 3 H s + + Vector 16 Occ=0.000000D+00 E= 9.475520D-01 + MO Center= -4.5D-02, 4.9D-01, 9.0D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.191373 1 C pz 5 -0.669229 1 C pz - 21 -0.530542 4 H s 23 0.530542 5 H s - 25 -0.316782 6 H s 27 0.316782 7 H s - - Vector 17 Occ=0.000000D+00 E= 9.778730D-01 - MO Center= 1.4D-01, 6.4D-01, 1.1D-15, r^2= 1.9D+00 + 9 1.191358 1 C pz 5 -0.669222 1 C pz + 21 -0.530543 4 H s 23 0.530543 5 H s + 25 -0.316789 6 H s 27 0.316789 7 H s + + Vector 17 Occ=0.000000D+00 E= 9.778717D-01 + MO Center= 1.4D-01, 6.4D-01, -4.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.205748 1 C px 19 0.645234 3 H s - 3 -0.616986 1 C px 8 -0.602120 1 C py - 4 0.482282 1 C py 15 -0.290395 2 N s - 21 -0.182479 4 H s 23 -0.182479 5 H s - 25 0.174575 6 H s 27 0.174575 7 H s - - Vector 18 Occ=0.000000D+00 E= 9.873209D-01 - MO Center= 7.5D-02, 7.9D-01, -4.1D-15, r^2= 1.5D+00 + 7 1.205749 1 C px 19 0.645240 3 H s + 3 -0.616987 1 C px 8 -0.602107 1 C py + 4 0.482270 1 C py 15 -0.290392 2 N s + 21 -0.182480 4 H s 23 -0.182480 5 H s + 25 0.174582 6 H s 27 0.174582 7 H s + + Vector 18 Occ=0.000000D+00 E= 9.873206D-01 + MO Center= 7.5D-02, 7.9D-01, -2.8D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.113158 1 C py 4 -0.924761 1 C py - 7 0.747237 1 C px 3 -0.371464 1 C px - 15 0.319230 2 N s 21 -0.309584 4 H s - 23 -0.309584 5 H s - - Vector 19 Occ=0.000000D+00 E= 1.259218D+00 - MO Center= 4.8D-02, 3.0D-02, 1.3D-13, r^2= 2.7D+00 + 8 1.113164 1 C py 4 -0.924767 1 C py + 7 0.747221 1 C px 3 -0.371456 1 C px + 15 0.319233 2 N s 21 -0.309582 4 H s + 23 -0.309582 5 H s + + Vector 19 Occ=0.000000D+00 E= 1.259216D+00 + MO Center= 4.8D-02, 3.0D-02, -4.4D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.512384 1 C pz 22 -0.945063 4 H s - 24 0.945063 5 H s 5 -0.815072 1 C pz - 25 0.672610 6 H s 27 -0.672610 7 H s - 18 -0.661805 2 N pz 26 -0.459388 6 H s - 28 0.459388 7 H s 21 0.305528 4 H s - + 9 1.512396 1 C pz 22 -0.945070 4 H s + 24 0.945070 5 H s 5 -0.815081 1 C pz + 25 0.672602 6 H s 27 -0.672602 7 H s + 18 -0.661802 2 N pz 26 -0.459385 6 H s + 28 0.459385 7 H s 21 0.305529 4 H s + center of mass -------------- @@ -890,7 +593,7 @@ Methylamine...rhf/3-21g//Pople-Gordon standard geometry 82.041366847001 -3.638323981209 0.000000000000 -3.638323981209 17.823512633679 0.000000000000 0.000000000000 0.000000000000 78.671997791295 - + Mulliken analysis of the total density -------------------------------------- @@ -903,52 +606,362 @@ Methylamine...rhf/3-21g//Pople-Gordon standard geometry 5 H 1 0.79 0.48 0.32 6 H 1 0.71 0.46 0.25 7 H 1 0.71 0.46 0.25 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 18.000000 - - 1 1 0 0 -0.639217 0.000000 -0.000000 + + 1 1 0 0 -0.639214 0.000000 -0.000000 1 0 1 0 0.237259 0.000000 0.000000 - 1 0 0 1 -0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.994111 0.000000 7.096194 + 2 1 1 0 1.787392 0.000000 3.722922 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -10.586845 0.000000 46.171099 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -9.210448 0.000000 10.514167 + - 2 2 0 0 -10.994107 0.000000 7.096194 - 2 1 1 0 1.787395 0.000000 3.722922 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -10.586842 0.000000 46.171099 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -9.210443 0.000000 10.514167 + Parallel integral file used 2 records with 0 large values + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + NWChem Property Module + ---------------------- + + + Methylamine...rhf/3-21g//Pople-Gordon standard geometry + + NWChem SCF Module + ----------------- + + + Methylamine...rhf/3-21g//Pople-Gordon standard geometry + + + + ao basis = "ao basis" + functions = 28 + atoms = 7 + closed shells = 9 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./methylamine.movecs + output vectors = ./methylamine.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + N 3-21g 5 9 3s2p + H 3-21g 2 2 2s + + + + Forming initial guess at 0.2s + + + Loading old vectors from job with title : + +Methylamine...rhf/3-21g//Pople-Gordon standard geometry + + + Starting SCF solution at 0.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./methylamine.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 5 Max. records in file = 117219 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.187D+04 #integrals = 7.148D+04 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -94.6794449408 4.80D-05 1.57D-05 0.2 + + + Final RHF results + ------------------ + + Total SCF energy = -94.679444940758 + One-electron energy = -210.716788537227 + Two-electron energy = 73.987179559532 + Nuclear repulsion energy = 42.050164036937 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -15.4458 + 2 -11.1826 + 3 -1.1640 + 4 -0.8920 + 5 -0.6590 + 6 -0.5928 + 7 -0.5492 + 8 -0.5171 + 9 -0.3687 + 10 0.2663 + 11 0.3293 + 12 0.3359 + 13 0.3571 + 14 0.3821 + 15 0.4500 + 16 0.9476 + 17 0.9779 + 18 0.9873 + 19 1.2592 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.118262D+01 + MO Center= 5.3D-02, 7.1D-01, -8.9D-18, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.987262 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.163995D+00 + MO Center= -9.1D-02, -4.6D-01, 3.3D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.597567 2 N s 6 0.208631 1 C s + 10 -0.198832 2 N s 11 0.176693 2 N s + + Vector 4 Occ=2.000000D+00 E=-8.920205D-01 + MO Center= -6.2D-04, 4.5D-01, 3.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.573814 1 C s 15 -0.334534 2 N s + 1 -0.180647 1 C s 2 0.174168 1 C s + + Vector 5 Occ=2.000000D+00 E=-6.589714D-01 + MO Center= -3.1D-02, -4.0D-01, -2.1D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.323151 2 N pz 18 0.278358 2 N pz + 5 0.203085 1 C pz 25 0.187028 6 H s + 27 -0.187028 7 H s 9 0.172893 1 C pz + + Vector 6 Occ=2.000000D+00 E=-5.928089D-01 + MO Center= -2.0D-01, 4.5D-01, 1.1D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.312415 1 C px 7 0.242701 1 C px + 19 -0.234275 3 H s 20 -0.215917 3 H s + 12 0.192309 2 N px 16 0.189106 2 N px + + Vector 7 Occ=2.000000D+00 E=-5.492397D-01 + MO Center= 9.9D-02, 7.8D-02, -7.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.318200 2 N py 13 -0.316324 2 N py + 4 0.295967 1 C py 8 0.209280 1 C py + 3 0.165730 1 C px 7 0.155348 1 C px + + Vector 8 Occ=2.000000D+00 E=-5.170761D-01 + MO Center= 1.7D-01, 3.8D-01, -6.2D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.325108 1 C pz 9 0.275670 1 C pz + 14 -0.205748 2 N pz 18 -0.205258 2 N pz + 21 0.201916 4 H s 23 -0.201916 5 H s + 22 0.194878 4 H s 24 -0.194878 5 H s + + Vector 9 Occ=2.000000D+00 E=-3.687332D-01 + MO Center= 1.1D-01, -5.2D-01, -1.4D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.543111 2 N px 12 0.412271 2 N px + 15 0.262843 2 N s 20 0.210201 3 H s + 17 -0.204476 2 N py + + Vector 10 Occ=0.000000D+00 E= 2.663259D-01 + MO Center= -3.6D-01, -2.3D-01, -9.7D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.174257 1 C s 15 1.178751 2 N s + 26 -0.743071 6 H s 28 -0.743071 7 H s + 20 -0.735769 3 H s 8 0.581692 1 C py + 22 -0.572895 4 H s 24 -0.572895 5 H s + 16 -0.324419 2 N px + + Vector 11 Occ=0.000000D+00 E= 3.293294D-01 + MO Center= 5.1D-02, 4.3D-01, -1.1D-12, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.025202 1 C s 15 -1.039044 2 N s + 22 -1.042909 4 H s 24 -1.042909 5 H s + 20 -0.708399 3 H s 26 0.607271 6 H s + 28 0.607271 7 H s 16 0.233517 2 N px + 8 0.198996 1 C py 7 0.174492 1 C px + + Vector 12 Occ=0.000000D+00 E= 3.359293D-01 + MO Center= 2.6D-01, 3.7D-01, 9.5D-13, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.231542 4 H s 24 1.231542 5 H s + 9 1.165735 1 C pz 26 -0.711953 6 H s + 28 0.711953 7 H s 18 0.408873 2 N pz + 5 0.253926 1 C pz + + Vector 13 Occ=0.000000D+00 E= 3.570776D-01 + MO Center= -5.2D-01, 1.0D+00, 4.6D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.779083 3 H s 7 1.442407 1 C px + 22 -0.775480 4 H s 24 -0.775480 5 H s + 3 0.308293 1 C px 16 -0.279779 2 N px + 6 -0.266421 1 C s 15 0.245126 2 N s + + Vector 14 Occ=0.000000D+00 E= 3.821130D-01 + MO Center= -2.1D-01, -4.3D-01, 1.1D-13, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.058717 6 H s 28 -1.058717 7 H s + 18 -0.955791 2 N pz 9 0.903276 1 C pz + 22 -0.852884 4 H s 24 0.852884 5 H s + 14 -0.261729 2 N pz + + Vector 15 Occ=0.000000D+00 E= 4.500272D-01 + MO Center= 2.0D-02, 2.6D-01, 3.9D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.467766 1 C py 17 1.185692 2 N py + 6 -0.952929 1 C s 15 0.655986 2 N s + 26 0.513205 6 H s 28 0.513205 7 H s + 13 0.304274 2 N py 16 0.263857 2 N px + 4 0.207184 1 C py 20 -0.196480 3 H s + + Vector 16 Occ=0.000000D+00 E= 9.475520D-01 + MO Center= -4.5D-02, 4.9D-01, 4.3D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.191358 1 C pz 5 -0.669222 1 C pz + 21 -0.530543 4 H s 23 0.530543 5 H s + 25 -0.316789 6 H s 27 0.316789 7 H s + + Vector 17 Occ=0.000000D+00 E= 9.778717D-01 + MO Center= 1.4D-01, 6.4D-01, -2.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.205750 1 C px 19 0.645240 3 H s + 3 -0.616987 1 C px 8 -0.602106 1 C py + 4 0.482269 1 C py 15 -0.290391 2 N s + 21 -0.182480 4 H s 23 -0.182480 5 H s + 25 0.174582 6 H s 27 0.174582 7 H s + + Vector 18 Occ=0.000000D+00 E= 9.873206D-01 + MO Center= 7.5D-02, 7.9D-01, -3.8D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.113165 1 C py 4 -0.924767 1 C py + 7 0.747220 1 C px 3 -0.371455 1 C px + 15 0.319233 2 N s 21 -0.309582 4 H s + 23 -0.309582 5 H s + + Vector 19 Occ=0.000000D+00 E= 1.259216D+00 + MO Center= 4.8D-02, 3.0D-02, -4.4D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.512396 1 C pz 22 -0.945070 4 H s + 24 0.945070 5 H s 5 -0.815081 1 C pz + 25 0.672602 6 H s 27 -0.672602 7 H s + 18 -0.661801 2 N pz 26 -0.459384 6 H s + 28 0.459384 7 H s 21 0.305529 4 H s + + + center of mass + -------------- + x = 0.04154841 y = -0.06271122 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 82.041366847001 -3.638323981209 0.000000000000 + -3.638323981209 17.823512633679 0.000000000000 + 0.000000000000 0.000000000000 78.671997791295 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.39 1.99 0.36 1.59 1.06 1.39 + 2 N 7 7.77 1.99 0.36 1.82 1.35 2.26 + 3 H 1 0.83 0.48 0.35 + 4 H 1 0.79 0.48 0.32 + 5 H 1 0.79 0.48 0.32 + 6 H 1 0.71 0.46 0.25 + 7 H 1 0.71 0.46 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 18.000000 + + 1 1 0 0 -0.639214 0.000000 -0.000000 + 1 0 1 0 0.237259 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.994111 0.000000 7.096194 + 2 1 1 0 1.787392 0.000000 3.722922 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -10.586845 0.000000 46.171099 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -9.210448 0.000000 10.514167 + + + Parallel integral file used 2 records with 0 large values Input for gennbo program written to file ./methylamine.gen. Reading MOs from: ./methylamine.movecs - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 249 249 2207 1416 1077 2 0 492 -number of processes/call -4.63e+14 2.14e+14 -1.08e+15 2.00e+00 0.00e+00 -bytes total: 1.97e+06 1.16e+06 2.73e+05 4.48e+02 0.00e+00 3.94e+03 -bytes remote: 6.95e+04 5.02e+04 1.51e+04 2.24e+02 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 72960 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -957,18 +970,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 16 15 + maximum number of blocks 17 15 current total bytes 0 0 - maximum total bytes 80136 22509800 - maximum total K-bytes 81 22510 - maximum total M-bytes 1 23 - - + maximum total bytes 2633672 22509800 + maximum total K-bytes 2634 22510 + maximum total M-bytes 3 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -994,27 +1007,27 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 0.4s wall: 0.4s + Total times cpu: 0.3s wall: 0.3s From 65bff4fa336910a7e047228e5e5ea8068481caeb Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 16 Jan 2023 10:45:55 -0800 Subject: [PATCH 133/134] update [ci skip] --- QA/tests/ch5n_nbo/ch5n_nbo.nw | 7 +- QA/tests/ch5n_nbo/ch5n_nbo.out | 557 ++++++++++++++++----------------- 2 files changed, 284 insertions(+), 280 deletions(-) diff --git a/QA/tests/ch5n_nbo/ch5n_nbo.nw b/QA/tests/ch5n_nbo/ch5n_nbo.nw index 2a434e04f5..976585de0f 100644 --- a/QA/tests/ch5n_nbo/ch5n_nbo.nw +++ b/QA/tests/ch5n_nbo/ch5n_nbo.nw @@ -19,7 +19,12 @@ geometry H .566733 1.075185 -.889981 H -.423217 -1.094815 .824662 H -.423217 -1.094815 -.824662 - symmetry c1 +# symmetry c1 +end + +scf + sym off + adapt off end task SCF energy diff --git a/QA/tests/ch5n_nbo/ch5n_nbo.out b/QA/tests/ch5n_nbo/ch5n_nbo.out index ef3227d19c..88504f7760 100644 --- a/QA/tests/ch5n_nbo/ch5n_nbo.out +++ b/QA/tests/ch5n_nbo/ch5n_nbo.out @@ -1,5 +1,4 @@ - argument 1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/ch5n_nbo/ch5n_nbo.nw - NWChem w/ OpenMP: maximum threads = 1 + argument 1 = /home/edo/nwchem/nwchem.oct/QA/tests/ch5n_nbo/ch5n_nbo.nw @@ -25,7 +24,12 @@ geometry H .566733 1.075185 -.889981 H -.423217 -1.094815 .824662 H -.423217 -1.094815 -.824662 - symmetry c1 +# symmetry c1 +end + +scf + sym off + adapt off end task SCF energy @@ -81,21 +85,21 @@ task scf property Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem - date = Thu Dec 15 15:55:45 2022 + hostname = durian + program = /home/edo/nwchem/nwchem.oct/bin/LINUX64/nwchem + date = Mon Jan 16 10:44:52 2023 - compiled = Thu_Dec_15_11:12:09_2022 - source = /Users/edo/nwchem/nwchem-edoapra-master + compiled = Tue_Dec_13_14:54:27_2022 + source = /home/edo/nwchem/nwchem.oct nwchem branch = 7.2.0 - nwchem revision = nwchem_on_git-4232-g9621f8a386 + nwchem revision = nwchem_on_git-2075-g1766b18b9d ga revision = 5.8.1 use scalapack = T - input = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/ch5n_nbo/ch5n_nbo.nw + input = /home/edo/nwchem/nwchem.oct/QA/tests/ch5n_nbo/ch5n_nbo.nw prefix = methylamine. data base = ./methylamine.db status = startup - nproc = 1 + nproc = 2 time left = -1s @@ -103,10 +107,10 @@ task scf property Memory information ------------------ - heap = 9830396 doubles = 75.0 Mbytes - stack = 9830401 doubles = 75.0 Mbytes - global = 19660800 doubles = 150.0 Mbytes (distinct from heap & stack) - total = 39321597 doubles = 300.0 Mbytes + heap = 15291727 doubles = 116.7 Mbytes + stack = 15291729 doubles = 116.7 Mbytes + global = 8738133 doubles = 66.7 Mbytes (distinct from heap & stack) + total = 39321589 doubles = 300.0 Mbytes verify = yes hardfail = no @@ -188,15 +192,13 @@ task scf property Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - Turning off AUTOSYM since - SYMMETRY directive was detected! - + CS symmetry detected ------ auto-z ------ - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000 + no constraints, skipping 0.000000000000000 Geometry "geometry" -> "" @@ -206,13 +208,15 @@ task scf property No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.05290211 0.71185194 0.00000000 - 2 N 7.0000 0.05290211 -0.75814806 0.00000000 - 3 H 1.0000 -0.97475989 1.07518494 0.00000000 - 4 H 1.0000 0.56673311 1.07518494 0.88998100 - 5 H 1.0000 0.56673311 1.07518494 -0.88998100 - 6 H 1.0000 -0.42321689 -1.09481506 0.82466200 - 7 H 1.0000 -0.42321689 -1.09481506 -0.82466200 + 1 C 6.0000 0.01267989 -0.71370235 0.00000000 + 2 N 7.0000 0.09556644 0.75395899 0.00000000 + 3 H 1.0000 -1.03383386 -1.01851217 0.00000000 + 4 H 1.0000 max2e 81 + mem2 88087 + 0.50520674 -1.10542989 0.88998100 + 5 H 1.0000 0.50520674 -1.10542989 -0.88998100 + 6 H 1.0000 -0.36081199 1.11693655 0.82466200 + 7 H 1.0000 -0.36081199 1.11693655 -0.82466200 Atomic Mass ----------- @@ -230,6 +234,18 @@ task scf property ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 0.0000000000 + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 6 + Z-matrix (autoz) @@ -254,25 +270,25 @@ task scf property 13 Bend 3 1 5 109.47125 14 Bend 4 1 5 109.47122 15 Bend 6 2 7 109.47120 - 16 Torsion 3 1 2 6 -59.99999 - 17 Torsion 3 1 2 7 59.99999 - 18 Torsion 4 1 2 6 60.00002 - 19 Torsion 4 1 2 7 -180.00000 - 20 Torsion 5 1 2 6 180.00000 - 21 Torsion 5 1 2 7 -60.00002 + 16 Torsion 3 1 2 6 59.99999 + 17 Torsion 3 1 2 7 -59.99999 + 18 Torsion 4 1 2 6 -60.00002 + 19 Torsion 4 1 2 7 180.00000 + 20 Torsion 5 1 2 6 -180.00000 + 21 Torsion 5 1 2 7 60.00002 XYZ format geometry ------------------- 7 geometry - C 0.05290211 0.71185194 0.00000000 - N 0.05290211 -0.75814806 0.00000000 - H -0.97475989 1.07518494 0.00000000 - H 0.56673311 1.07518494 0.88998100 - H 0.56673311 1.07518494 -0.88998100 - H -0.42321689 -1.09481506 0.82466200 - H -0.42321689 -1.09481506 -0.82466200 + C 0.01267989 -0.71370235 0.00000000 + N 0.09556644 0.75395899 0.00000000 + H -1.03383386 -1.01851217 0.00000000 + H 0.50520674 -1.10542989 0.88998100 + H 0.50520674 -1.10542989 -0.88998100 + H -0.36081199 1.11693655 0.82466200 + H -0.36081199 1.11693655 -0.82466200 ============================================================================== internuclear distances @@ -341,8 +357,10 @@ task scf property H 3-21g 2 2 2s + max2e 81 + mem2 88087 - Forming initial guess at 0.1s + Forming initial guess at 0.2s Superposition of Atomic Density Guess @@ -360,7 +378,7 @@ task scf property LUMO = 0.165748 - Starting SCF solution at 0.1s + Starting SCF solution at 0.2s @@ -373,32 +391,23 @@ task scf property ---------------------------------------------- - Integral file = ./methylamine.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 117219 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.187D+04 #integrals = 7.148D+04 #direct = 0.0% #cached =100.0% - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -94.6569803630 5.76D-01 1.61D-01 0.2 - 2 -94.6769427089 2.08D-01 9.60D-02 0.2 - 3 -94.6794323073 7.27D-03 4.02D-03 0.2 - 4 -94.6794449266 4.80D-05 1.69D-05 0.2 + 1 -94.6569799525 5.76D-01 1.61D-01 0.2 + 2 -94.6769419325 2.08D-01 9.60D-02 0.3 + 3 -94.6794315872 7.27D-03 4.02D-03 0.5 + 4 -94.6794442105 4.80D-05 1.69D-05 0.8 Final RHF results ------------------ - Total SCF energy = -94.679444926574 - One-electron energy = -210.716788537227 - Two-electron energy = 73.987179573716 + Total SCF energy = -94.679444210479 + One-electron energy = -210.716791871595 + Two-electron energy = 73.987183624179 Nuclear repulsion energy = 42.050164036937 - Time for solution = 0.0s + Time for solution = 0.7s Final eigenvalues @@ -429,169 +438,171 @@ task scf property ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.118262D+01 - MO Center= 5.3D-02, 7.1D-01, -1.0D-17, r^2= 2.8D-02 + MO Center= 1.3D-02, -7.1D-01, -1.6D-18, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.987262 1 C s Vector 3 Occ=2.000000D+00 E=-1.163995D+00 - MO Center= -9.1D-02, -4.6D-01, 2.5D-16, r^2= 9.2D-01 + MO Center= -6.5D-02, 4.6D-01, 5.9D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.597567 2 N s 6 0.208631 1 C s + 15 0.597567 2 N s 6 0.208632 1 C s 10 -0.198832 2 N s 11 0.176693 2 N s - Vector 4 Occ=2.000000D+00 E=-8.920205D-01 - MO Center= -6.2D-04, 4.5D-01, 2.5D-15, r^2= 1.7D+00 + Vector 4 Occ=2.000000D+00 E=-8.920202D-01 + MO Center= -2.6D-02, -4.5D-01, 2.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.573814 1 C s 15 -0.334534 2 N s - 1 -0.180647 1 C s 2 0.174168 1 C s + 6 0.573813 1 C s 15 -0.334534 2 N s + 1 -0.180646 1 C s 2 0.174168 1 C s - Vector 5 Occ=2.000000D+00 E=-6.589713D-01 - MO Center= -3.1D-02, -4.0D-01, -1.8D-15, r^2= 1.6D+00 + Vector 5 Occ=2.000000D+00 E=-6.589709D-01 + MO Center= -8.3D-03, 4.0D-01, -8.1D-18, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.323151 2 N pz 18 0.278358 2 N pz 5 0.203085 1 C pz 25 0.187028 6 H s 27 -0.187028 7 H s 9 0.172893 1 C pz - Vector 6 Occ=2.000000D+00 E=-5.928089D-01 - MO Center= -2.0D-01, 4.5D-01, 1.0D-15, r^2= 1.5D+00 + Vector 6 Occ=2.000000D+00 E=-5.928086D-01 + MO Center= -2.2D-01, -4.4D-01, 1.4D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.312415 1 C px 7 0.242701 1 C px - 19 -0.234275 3 H s 20 -0.215917 3 H s - 12 0.192309 2 N px 16 0.189106 2 N px + 3 0.319344 1 C px 7 0.246967 1 C px + 19 -0.234274 3 H s 20 -0.215917 3 H s + 12 0.185946 2 N px 16 0.183340 2 N px - Vector 7 Occ=2.000000D+00 E=-5.492397D-01 - MO Center= 9.9D-02, 7.8D-02, 1.2D-15, r^2= 1.7D+00 + Vector 7 Occ=2.000000D+00 E=-5.492395D-01 + MO Center= 9.4D-02, -8.3D-02, -3.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.318200 2 N py 13 -0.316324 2 N py - 4 0.295967 1 C py 8 0.209280 1 C py - 3 0.165730 1 C px 7 0.155348 1 C px + 17 -0.319281 2 N py 13 -0.317659 2 N py + 4 0.304842 1 C py 8 0.217707 1 C py - Vector 8 Occ=2.000000D+00 E=-5.170761D-01 - MO Center= 1.7D-01, 3.8D-01, -7.4D-15, r^2= 2.0D+00 + Vector 8 Occ=2.000000D+00 E=-5.170762D-01 + MO Center= 1.5D-01, -3.9D-01, 1.5D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.325108 1 C pz 9 0.275670 1 C pz - 14 -0.205748 2 N pz 18 -0.205258 2 N pz + 14 -0.205748 2 N pz 18 -0.205257 2 N pz 21 0.201916 4 H s 23 -0.201916 5 H s - 22 0.194878 4 H s 24 -0.194878 5 H s + 22 0.194877 4 H s 24 -0.194877 5 H s - Vector 9 Occ=2.000000D+00 E=-3.687332D-01 - MO Center= 1.1D-01, -5.2D-01, -1.6D-15, r^2= 1.4D+00 + Vector 9 Occ=2.000000D+00 E=-3.687330D-01 + MO Center= 1.4D-01, 5.1D-01, -5.9D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.543111 2 N px 12 0.412271 2 N px + 16 0.553776 2 N px 12 0.419754 2 N px 15 0.262843 2 N s 20 0.210201 3 H s - 17 -0.204476 2 N py + 17 0.173527 2 N py - Vector 10 Occ=0.000000D+00 E= 2.663259D-01 - MO Center= -3.6D-01, -2.3D-01, -1.6D-13, r^2= 3.7D+00 + Vector 10 Occ=0.000000D+00 E= 2.663262D-01 + MO Center= -3.4D-01, 2.5D-01, 1.8D-13, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.174257 1 C s 15 1.178751 2 N s - 26 -0.743071 6 H s 28 -0.743071 7 H s - 20 -0.735769 3 H s 8 0.581692 1 C py + 6 1.174255 1 C s 15 1.178750 2 N s + 26 -0.743073 6 H s 28 -0.743073 7 H s + 20 -0.735768 3 H s 8 -0.577179 1 C py 22 -0.572895 4 H s 24 -0.572895 5 H s - 16 -0.324419 2 N px + 16 -0.315756 2 N px 17 0.162546 2 N py - Vector 11 Occ=0.000000D+00 E= 3.293294D-01 - MO Center= 5.1D-02, 4.3D-01, -8.9D-13, r^2= 4.3D+00 + Vector 11 Occ=0.000000D+00 E= 3.293298D-01 + MO Center= 2.7D-02, -4.3D-01, 7.4D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.025202 1 C s 15 -1.039044 2 N s + 6 2.025203 1 C s 15 -1.039044 2 N s 22 -1.042909 4 H s 24 -1.042909 5 H s - 20 -0.708399 3 H s 26 0.607271 6 H s - 28 0.607271 7 H s 16 0.233517 2 N px - 8 0.198996 1 C py 7 0.174492 1 C px + 20 -0.708402 3 H s 26 0.607270 6 H s + 28 0.607270 7 H s 16 0.236634 2 N px + 8 -0.208516 1 C py 7 0.162993 1 C px - Vector 12 Occ=0.000000D+00 E= 3.359293D-01 - MO Center= 2.6D-01, 3.7D-01, 7.6D-13, r^2= 3.9D+00 + Vector 12 Occ=0.000000D+00 E= 3.359297D-01 + MO Center= 2.4D-01, -3.9D-01, -3.1D-13, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.231542 4 H s 24 1.231542 5 H s - 9 1.165735 1 C pz 26 -0.711953 6 H s - 28 0.711953 7 H s 18 0.408873 2 N pz + 22 -1.231543 4 H s 24 1.231543 5 H s + 9 1.165735 1 C pz 26 -0.711954 6 H s + 28 0.711954 7 H s 18 0.408872 2 N pz 5 0.253926 1 C pz - Vector 13 Occ=0.000000D+00 E= 3.570776D-01 - MO Center= -5.2D-01, 1.0D+00, -5.0D-15, r^2= 2.6D+00 + Vector 13 Occ=0.000000D+00 E= 3.570777D-01 + MO Center= -5.8D-01, -9.8D-01, -2.2D-13, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.779083 3 H s 7 1.442406 1 C px + 20 1.779084 3 H s 7 1.433511 1 C px 22 -0.775480 4 H s 24 -0.775480 5 H s - 3 0.308293 1 C px 16 -0.279779 2 N px - 6 -0.266421 1 C s 15 0.245126 2 N s + 3 0.307298 1 C px 16 -0.284786 2 N px + 6 -0.266419 1 C s 15 0.245125 2 N s + 8 -0.198210 1 C py - Vector 14 Occ=0.000000D+00 E= 3.821130D-01 - MO Center= -2.1D-01, -4.3D-01, 2.2D-13, r^2= 3.7D+00 + Vector 14 Occ=0.000000D+00 E= 3.821131D-01 + MO Center= -1.9D-01, 4.4D-01, -3.7D-13, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.058717 6 H s 28 -1.058717 7 H s + 26 1.058718 6 H s 28 -1.058718 7 H s 18 -0.955791 2 N pz 9 0.903276 1 C pz 22 -0.852884 4 H s 24 0.852884 5 H s 14 -0.261729 2 N pz - Vector 15 Occ=0.000000D+00 E= 4.500272D-01 - MO Center= 2.0D-02, 2.6D-01, 5.6D-14, r^2= 2.5D+00 + Vector 15 Occ=0.000000D+00 E= 4.500279D-01 + MO Center= 5.5D-03, -2.6D-01, -5.6D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.467766 1 C py 17 1.185692 2 N py - 6 -0.952929 1 C s 15 0.655986 2 N s - 26 0.513205 6 H s 28 0.513205 7 H s - 13 0.304274 2 N py 16 0.263857 2 N px - 4 0.207184 1 C py 20 -0.196480 3 H s + 8 1.457901 1 C py 17 1.198682 2 N py + 6 0.952927 1 C s 15 -0.655987 2 N s + 26 -0.513206 6 H s 28 -0.513206 7 H s + 13 0.308116 2 N py 7 0.216126 1 C px + 4 0.206107 1 C py 16 -0.196580 2 N px - Vector 16 Occ=0.000000D+00 E= 9.475520D-01 - MO Center= -4.5D-02, 4.9D-01, 9.0D-15, r^2= 2.1D+00 + Vector 16 Occ=0.000000D+00 E= 9.475548D-01 + MO Center= -7.2D-02, -4.8D-01, 1.3D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.191358 1 C pz 5 -0.669222 1 C pz - 21 -0.530543 4 H s 23 0.530543 5 H s - 25 -0.316789 6 H s 27 0.316789 7 H s + 9 1.191373 1 C pz 5 -0.669229 1 C pz + 21 -0.530542 4 H s 23 0.530542 5 H s + 25 -0.316782 6 H s 27 0.316782 7 H s - Vector 17 Occ=0.000000D+00 E= 9.778717D-01 - MO Center= 1.4D-01, 6.4D-01, -4.0D-15, r^2= 1.9D+00 + Vector 17 Occ=0.000000D+00 E= 9.778731D-01 + MO Center= 1.0D-01, -6.4D-01, 1.7D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.205749 1 C px 19 0.645240 3 H s - 3 -0.616987 1 C px 8 -0.602107 1 C py - 4 0.482270 1 C py 15 -0.290392 2 N s - 21 -0.182480 4 H s 23 -0.182480 5 H s - 25 0.174582 6 H s 27 0.174582 7 H s + 7 1.237781 1 C px 3 -0.643199 1 C px + 19 0.645234 3 H s 8 0.533175 1 C py + 4 -0.446725 1 C py 15 -0.290395 2 N s + 21 -0.182479 4 H s 23 -0.182479 5 H s + 25 0.174575 6 H s 27 0.174575 7 H s - Vector 18 Occ=0.000000D+00 E= 9.873206D-01 - MO Center= 7.5D-02, 7.9D-01, -2.8D-15, r^2= 1.5D+00 + Vector 18 Occ=0.000000D+00 E= 9.873209D-01 + MO Center= 3.1D-02, -7.9D-01, 4.4D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.113164 1 C py 4 -0.924767 1 C py - 7 0.747221 1 C px 3 -0.371456 1 C px - 15 0.319233 2 N s 21 -0.309582 4 H s - 23 -0.309582 5 H s + 8 1.153521 1 C py 4 -0.944235 1 C py + 7 -0.683281 1 C px max2e 81 + mem2 88087 +3 0.318729 1 C px + 15 -0.319231 2 N s 21 0.309584 4 H s + 23 0.309584 5 H s - Vector 19 Occ=0.000000D+00 E= 1.259216D+00 - MO Center= 4.8D-02, 3.0D-02, -4.4D-13, r^2= 2.7D+00 + Vector 19 Occ=0.000000D+00 E= 1.259218D+00 + MO Center= 4.7D-02, -3.2D-02, -2.3D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.512396 1 C pz 22 -0.945070 4 H s - 24 0.945070 5 H s 5 -0.815081 1 C pz - 25 0.672602 6 H s 27 -0.672602 7 H s - 18 -0.661802 2 N pz 26 -0.459385 6 H s - 28 0.459385 7 H s 21 0.305529 4 H s + 9 1.512384 1 C pz 22 -0.945063 4 H s + 24 0.945063 5 H s 5 -0.815072 1 C pz + 25 0.672610 6 H s 27 -0.672610 7 H s + 18 -0.661805 2 N pz 26 -0.459388 6 H s + 28 0.459388 7 H s 21 0.305528 4 H s center of mass -------------- - x = 0.04154841 y = -0.06271122 z = 0.00000000 + x = 0.04501831 y = 0.06026873 z = 0.00000000 moments of inertia (a.u.) ------------------ - 82.041366847001 -3.638323981209 0.000000000000 - -3.638323981209 17.823512633679 0.000000000000 + 82.246842122762 0.000000000000 0.000000000000 + 0.000000000000 17.618037357918 0.000000000000 0.000000000000 0.000000000000 78.671997791295 Mulliken analysis of the total density @@ -614,22 +625,19 @@ task scf property - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 18.000000 - 1 1 0 0 -0.639214 0.000000 -0.000000 - 1 0 1 0 0.237259 0.000000 0.000000 + 1 1 0 0 -0.651578 0.000000 -0.000000 + 1 0 1 0 -0.200840 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - 2 2 0 0 -10.994111 0.000000 7.096194 - 2 1 1 0 1.787392 0.000000 3.722922 - 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -10.586845 0.000000 46.171099 + 2 2 0 0 -11.194057 0.000000 6.801256 + 2 1 1 0 -1.753103 0.000000 -1.499500 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -10.386892 0.000000 46.466037 2 0 1 1 -0.000000 0.000000 0.000000 - 2 0 0 2 -9.210448 0.000000 10.514167 + 2 0 0 2 -9.210443 0.000000 10.514167 - Parallel integral file used 2 records with 0 large values - - - Task times cpu: 0.1s wall: 0.1s + Task times cpu: 0.8s wall: 0.8s NWChem Input Module @@ -638,10 +646,10 @@ task scf property NWChem Property Module ---------------------- - - + + Methylamine...rhf/3-21g//Pople-Gordon standard geometry - + NWChem SCF Module ----------------- @@ -672,8 +680,10 @@ task scf property H 3-21g 2 2 2s + max2e 81 + mem2 88087 - Forming initial guess at 0.2s + Forming initial guess at 1.0s Loading old vectors from job with title : @@ -681,7 +691,7 @@ task scf property Methylamine...rhf/3-21g//Pople-Gordon standard geometry - Starting SCF solution at 0.2s + Starting SCF solution at 1.0s @@ -694,29 +704,20 @@ Methylamine...rhf/3-21g//Pople-Gordon standard geometry ---------------------------------------------- - Integral file = ./methylamine.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 117219 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.187D+04 #integrals = 7.148D+04 #direct = 0.0% #cached =100.0% - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -94.6794449408 4.80D-05 1.57D-05 0.2 + 1 -94.6794442105 4.80D-05 1.58D-05 1.0 Final RHF results ------------------ - Total SCF energy = -94.679444940758 - One-electron energy = -210.716788537227 - Two-electron energy = 73.987179559532 + Total SCF energy = -94.679444210479 + One-electron energy = -210.716791871595 + Two-electron energy = 73.987183624179 Nuclear repulsion energy = 42.050164036937 - Time for solution = 0.0s + Time for solution = 0.1s Final eigenvalues @@ -747,169 +748,169 @@ Methylamine...rhf/3-21g//Pople-Gordon standard geometry ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.118262D+01 - MO Center= 5.3D-02, 7.1D-01, -8.9D-18, r^2= 2.8D-02 + MO Center= 1.3D-02, -7.1D-01, -1.8D-18, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.987262 1 C s Vector 3 Occ=2.000000D+00 E=-1.163995D+00 - MO Center= -9.1D-02, -4.6D-01, 3.3D-16, r^2= 9.2D-01 + MO Center= -6.5D-02, 4.6D-01, -2.3D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.597567 2 N s 6 0.208631 1 C s + 15 0.597567 2 N s 6 0.208632 1 C s 10 -0.198832 2 N s 11 0.176693 2 N s - Vector 4 Occ=2.000000D+00 E=-8.920205D-01 - MO Center= -6.2D-04, 4.5D-01, 3.4D-15, r^2= 1.7D+00 + Vector 4 Occ=2.000000D+00 E=-8.920202D-01 + MO Center= -2.6D-02, -4.5D-01, 1.1D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.573814 1 C s 15 -0.334534 2 N s - 1 -0.180647 1 C s 2 0.174168 1 C s + 6 0.573813 1 C s 15 -0.334534 2 N s + 1 -0.180646 1 C s 2 0.174168 1 C s - Vector 5 Occ=2.000000D+00 E=-6.589714D-01 - MO Center= -3.1D-02, -4.0D-01, -2.1D-15, r^2= 1.6D+00 + Vector 5 Occ=2.000000D+00 E=-6.589709D-01 + MO Center= -8.3D-03, 4.0D-01, -4.9D-18, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.323151 2 N pz 18 0.278358 2 N pz 5 0.203085 1 C pz 25 0.187028 6 H s 27 -0.187028 7 H s 9 0.172893 1 C pz - Vector 6 Occ=2.000000D+00 E=-5.928089D-01 - MO Center= -2.0D-01, 4.5D-01, 1.1D-15, r^2= 1.5D+00 + Vector 6 Occ=2.000000D+00 E=-5.928086D-01 + MO Center= -2.2D-01, -4.4D-01, 5.8D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.312415 1 C px 7 0.242701 1 C px - 19 -0.234275 3 H s 20 -0.215917 3 H s - 12 0.192309 2 N px 16 0.189106 2 N px + 3 0.319344 1 C px 7 0.246967 1 C px + 19 -0.234274 3 H s 20 -0.215917 3 H s + 12 0.185946 2 N px 16 0.183340 2 N px - Vector 7 Occ=2.000000D+00 E=-5.492397D-01 - MO Center= 9.9D-02, 7.8D-02, -7.2D-16, r^2= 1.7D+00 + Vector 7 Occ=2.000000D+00 E=-5.492395D-01 + MO Center= 9.4D-02, -8.3D-02, 2.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.318200 2 N py 13 -0.316324 2 N py - 4 0.295967 1 C py 8 0.209280 1 C py - 3 0.165730 1 C px 7 0.155348 1 C px + 17 -0.319281 2 N py 13 -0.317659 2 N py + 4 0.304842 1 C py 8 0.217707 1 C py - Vector 8 Occ=2.000000D+00 E=-5.170761D-01 - MO Center= 1.7D-01, 3.8D-01, -6.2D-15, r^2= 2.0D+00 + Vector 8 Occ=2.000000D+00 E=-5.170762D-01 + MO Center= 1.5D-01, -3.9D-01, -3.7D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.325108 1 C pz 9 0.275670 1 C pz - 14 -0.205748 2 N pz 18 -0.205258 2 N pz + 14 -0.205748 2 N pz 18 -0.205257 2 N pz 21 0.201916 4 H s 23 -0.201916 5 H s - 22 0.194878 4 H s 24 -0.194878 5 H s + 22 0.194877 4 H s 24 -0.194877 5 H s - Vector 9 Occ=2.000000D+00 E=-3.687332D-01 - MO Center= 1.1D-01, -5.2D-01, -1.4D-15, r^2= 1.4D+00 + Vector 9 Occ=2.000000D+00 E=-3.687330D-01 + MO Center= 1.4D-01, 5.1D-01, -5.5D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.543111 2 N px 12 0.412271 2 N px + 16 0.553776 2 N px 12 0.419754 2 N px 15 0.262843 2 N s 20 0.210201 3 H s - 17 -0.204476 2 N py + 17 0.173527 2 N py - Vector 10 Occ=0.000000D+00 E= 2.663259D-01 - MO Center= -3.6D-01, -2.3D-01, -9.7D-14, r^2= 3.7D+00 + Vector 10 Occ=0.000000D+00 E= 2.663262D-01 + MO Center= -3.4D-01, 2.5D-01, 1.3D-13, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.174257 1 C s 15 1.178751 2 N s - 26 -0.743071 6 H s 28 -0.743071 7 H s - 20 -0.735769 3 H s 8 0.581692 1 C py + 6 1.174255 1 C s 15 1.178750 2 N s + 26 -0.743073 6 H s 28 -0.743073 7 H s + 20 -0.735768 3 H s 8 -0.577179 1 C py 22 -0.572895 4 H s 24 -0.572895 5 H s - 16 -0.324419 2 N px + 16 -0.315756 2 N px 17 0.162546 2 N py - Vector 11 Occ=0.000000D+00 E= 3.293294D-01 - MO Center= 5.1D-02, 4.3D-01, -1.1D-12, r^2= 4.3D+00 + Vector 11 Occ=0.000000D+00 E= 3.293298D-01 + MO Center= 2.7D-02, -4.3D-01, 4.3D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.025202 1 C s 15 -1.039044 2 N s + 6 2.025203 1 C s 15 -1.039044 2 N s 22 -1.042909 4 H s 24 -1.042909 5 H s - 20 -0.708399 3 H s 26 0.607271 6 H s - 28 0.607271 7 H s 16 0.233517 2 N px - 8 0.198996 1 C py 7 0.174492 1 C px + 20 -0.708402 3 H s 26 0.607270 6 H s + 28 0.607270 7 H s 16 0.236634 2 N px + 8 -0.208516 1 C py 7 0.162993 1 C px - Vector 12 Occ=0.000000D+00 E= 3.359293D-01 - MO Center= 2.6D-01, 3.7D-01, 9.5D-13, r^2= 3.9D+00 + Vector 12 Occ=0.000000D+00 E= 3.359297D-01 + MO Center= 2.4D-01, -3.9D-01, 1.2D-13, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.231542 4 H s 24 1.231542 5 H s - 9 1.165735 1 C pz 26 -0.711953 6 H s - 28 0.711953 7 H s 18 0.408873 2 N pz + 22 -1.231543 4 H s 24 1.231543 5 H s + 9 1.165735 1 C pz 26 -0.711954 6 H s + 28 0.711954 7 H s 18 0.408872 2 N pz 5 0.253926 1 C pz - Vector 13 Occ=0.000000D+00 E= 3.570776D-01 - MO Center= -5.2D-01, 1.0D+00, 4.6D-14, r^2= 2.6D+00 + Vector 13 Occ=0.000000D+00 E= 3.570777D-01 + MO Center= -5.8D-01, -9.8D-01, -3.0D-13, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.779083 3 H s 7 1.442407 1 C px + 20 1.779084 3 H s 7 1.433511 1 C px 22 -0.775480 4 H s 24 -0.775480 5 H s - 3 0.308293 1 C px 16 -0.279779 2 N px - 6 -0.266421 1 C s 15 0.245126 2 N s + 3 0.307298 1 C px 16 -0.284786 2 N px + 6 -0.266419 1 C s 15 0.245125 2 N s + 8 -0.198210 1 C py - Vector 14 Occ=0.000000D+00 E= 3.821130D-01 - MO Center= -2.1D-01, -4.3D-01, 1.1D-13, r^2= 3.7D+00 + Vector 14 Occ=0.000000D+00 E= 3.821131D-01 + MO Center= -1.9D-01, 4.4D-01, -3.7D-13, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.058717 6 H s 28 -1.058717 7 H s + 26 1.058718 6 H s 28 -1.058718 7 H s 18 -0.955791 2 N pz 9 0.903276 1 C pz 22 -0.852884 4 H s 24 0.852884 5 H s 14 -0.261729 2 N pz - Vector 15 Occ=0.000000D+00 E= 4.500272D-01 - MO Center= 2.0D-02, 2.6D-01, 3.9D-14, r^2= 2.5D+00 + Vector 15 Occ=0.000000D+00 E= 4.500279D-01 + MO Center= 5.5D-03, -2.6D-01, 5.7D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.467766 1 C py 17 1.185692 2 N py - 6 -0.952929 1 C s 15 0.655986 2 N s - 26 0.513205 6 H s 28 0.513205 7 H s - 13 0.304274 2 N py 16 0.263857 2 N px - 4 0.207184 1 C py 20 -0.196480 3 H s + 8 1.457901 1 C py 17 1.198682 2 N py + 6 0.952927 1 C s 15 -0.655987 2 N s + 26 -0.513206 6 H s 28 -0.513206 7 H s + 13 0.308116 2 N py 7 0.216126 1 C px + 4 0.206107 1 C py 16 -0.196580 2 N px - Vector 16 Occ=0.000000D+00 E= 9.475520D-01 - MO Center= -4.5D-02, 4.9D-01, 4.3D-15, r^2= 2.1D+00 + Vector 16 Occ=0.000000D+00 E= 9.475548D-01 + MO Center= -7.2D-02, -4.8D-01, -6.3D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.191358 1 C pz 5 -0.669222 1 C pz - 21 -0.530543 4 H s 23 0.530543 5 H s - 25 -0.316789 6 H s 27 0.316789 7 H s + 9 1.191373 1 C pz 5 -0.669229 1 C pz + 21 -0.530542 4 H s 23 0.530542 5 H s + 25 -0.316782 6 H s 27 0.316782 7 H s - Vector 17 Occ=0.000000D+00 E= 9.778717D-01 - MO Center= 1.4D-01, 6.4D-01, -2.2D-15, r^2= 1.9D+00 + Vector 17 Occ=0.000000D+00 E= 9.778731D-01 + MO Center= 1.0D-01, -6.4D-01, 4.1D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.205750 1 C px 19 0.645240 3 H s - 3 -0.616987 1 C px 8 -0.602106 1 C py - 4 0.482269 1 C py 15 -0.290391 2 N s - 21 -0.182480 4 H s 23 -0.182480 5 H s - 25 0.174582 6 H s 27 0.174582 7 H s + 7 1.237781 1 C px 3 -0.643199 1 C px + 19 0.645234 3 H s 8 0.533175 1 C py + 4 -0.446725 1 C py 15 -0.290395 2 N s + 21 -0.182479 4 H s 23 -0.182479 5 H s + 25 0.174575 6 H s 27 0.174575 7 H s - Vector 18 Occ=0.000000D+00 E= 9.873206D-01 - MO Center= 7.5D-02, 7.9D-01, -3.8D-15, r^2= 1.5D+00 + Vector 18 Occ=0.000000D+00 E= 9.873209D-01 + MO Center= 3.1D-02, -7.9D-01, 4.3D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.113165 1 C py 4 -0.924767 1 C py - 7 0.747220 1 C px 3 -0.371455 1 C px - 15 0.319233 2 N s 21 -0.309582 4 H s - 23 -0.309582 5 H s + 8 1.153521 1 C py 4 -0.944235 1 C py + 7 -0.683281 1 C px 3 0.318729 1 C px + 15 -0.319231 2 N s 21 0.309584 4 H s + 23 0.309584 5 H s - Vector 19 Occ=0.000000D+00 E= 1.259216D+00 - MO Center= 4.8D-02, 3.0D-02, -4.4D-14, r^2= 2.7D+00 + Vector 19 Occ=0.000000D+00 E= 1.259218D+00 + MO Center= 4.7D-02, -3.2D-02, -3.4D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.512396 1 C pz 22 -0.945070 4 H s - 24 0.945070 5 H s 5 -0.815081 1 C pz - 25 0.672602 6 H s 27 -0.672602 7 H s - 18 -0.661801 2 N pz 26 -0.459384 6 H s - 28 0.459384 7 H s 21 0.305529 4 H s + 9 1.512384 1 C pz 22 -0.945063 4 H s + 24 0.945063 5 H s 5 -0.815072 1 C pz + 25 0.672610 6 H s 27 -0.672610 7 H s + 18 -0.661805 2 N pz 26 -0.459388 6 H s + 28 0.459388 7 H s 21 0.305528 4 H s center of mass -------------- - x = 0.04154841 y = -0.06271122 z = 0.00000000 + x = 0.04501831 y = 0.06026873 z = 0.00000000 moments of inertia (a.u.) ------------------ - 82.041366847001 -3.638323981209 0.000000000000 - -3.638323981209 17.823512633679 0.000000000000 + 82.246842122762 0.000000000000 0.000000000000 + 0.000000000000 17.618037357918 0.000000000000 0.000000000000 0.000000000000 78.671997791295 Mulliken analysis of the total density @@ -932,25 +933,23 @@ Methylamine...rhf/3-21g//Pople-Gordon standard geometry - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 18.000000 - 1 1 0 0 -0.639214 0.000000 -0.000000 - 1 0 1 0 0.237259 0.000000 0.000000 + 1 1 0 0 -0.651578 0.000000 -0.000000 + 1 0 1 0 -0.200840 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - 2 2 0 0 -10.994111 0.000000 7.096194 - 2 1 1 0 1.787392 0.000000 3.722922 - 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -10.586845 0.000000 46.171099 + 2 2 0 0 -11.194057 0.000000 6.801256 + 2 1 1 0 -1.753103 0.000000 -1.499500 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -10.386892 0.000000 46.466037 2 0 1 1 -0.000000 0.000000 0.000000 - 2 0 0 2 -9.210448 0.000000 10.514167 + 2 0 0 2 -9.210443 0.000000 10.514167 - Parallel integral file used 2 records with 0 large values - - Input for gennbo program written to file ./methylamine.gen. - Reading MOs from: ./methylamine.movecs + Reading MOs from: + ./methylamine.movecs - Task times cpu: 0.0s wall: 0.0s + Task times cpu: 0.2s wall: 0.2s NWChem Input Module @@ -972,9 +971,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 17 15 current total bytes 0 0 - maximum total bytes 2633672 22509800 - maximum total K-bytes 2634 22510 - maximum total M-bytes 3 23 + maximum total bytes 80152 22509800 + maximum total K-bytes 81 22510 + maximum total M-bytes 1 23 CITATION @@ -1030,4 +1029,4 @@ 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: 0.3s wall: 0.3s + Total times cpu: 1.0s wall: 1.1s From 550861dc52e6873f4198564bc6dbfed57957011b Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= Date: Thu, 19 Jan 2023 13:46:34 -0800 Subject: [PATCH 134/134] typo [ci skip] --- release.notes.7.2.0 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/release.notes.7.2.0 b/release.notes.7.2.0 index d92ce4876b..8083cba401 100644 --- a/release.notes.7.2.0 +++ b/release.notes.7.2.0 @@ -23,7 +23,7 @@ Interfaces: Compilation: Added the enviroment variable USE_HWOPT: when USE_HWOPT=n all hardware (non-dynamic) optimizations are not used (e.g. gcc -march=native) -Solavation module: +Solvation module: * COSMO updates Gaussian DFT module:

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