From a5751a200a8da2c295d63746ea4b24e5bea25b4d Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 25 Oct 2022 17:09:35 -0700 Subject: [PATCH 001/392] 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 002/392] 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 003/392] 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 $(origin USE_OPENMP)) LIB_DEFINES = From bc68522c25926ef9dec0eb41236ac2d09d955da1 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 28 Oct 2022 13:24:56 -0700 Subject: [PATCH 004/392] USE_ASAN conflicts with MALLOC_PERTURB_ [ci skip] --- QA/runtests.mpi.unix | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix index 905e682a0c..812f9f9e03 100755 --- a/QA/runtests.mpi.unix +++ b/QA/runtests.mpi.unix @@ -32,7 +32,9 @@ export HYDRA_DEBUG=0 # find memory leaks using this glibc feature that # initialized memory blocks to non-zero values -export MALLOC_PERTURB_=$(($RANDOM % 255 + 1)) +if [[ -z "${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 005/392] 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 006/392] 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 007/392] 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 008/392] 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' $GITHUB_REF_TYPE - name: build_schedule uses: docker/build-push-action@v3 with: From 685134ec559e9a32fcda8aa6eba472466f64c1b7 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 29 Oct 2022 10:41:06 -0700 Subject: [PATCH 009/392] typo [ci skip] --- .github/workflows/docker_actions.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/docker_actions.yml b/.github/workflows/docker_actions.yml index 2365d5e9e1..d626aea196 100644 --- a/.github/workflows/docker_actions.yml +++ b/.github/workflows/docker_actions.yml @@ -78,7 +78,7 @@ jobs: build-args: | FC=${{ 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 010/392] 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 011/392] 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 012/392] 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 013/392] 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 014/392] 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 015/392] 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 016/392] 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 017/392] 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 018/392] 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 019/392] 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 020/392] 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="$enable_xhost_flag" \ -DCMAKE_INSTALL_LIBDIR="lib" -DCMAKE_BUILD_TYPE=Release .. make -j4 | tee make.log From ec08f8e9d77d3486eee349672d070b5ccbfc3a5b Mon Sep 17 00:00:00 2001 From: edoapra Date: Sun, 13 Nov 2022 16:53:48 -0800 Subject: [PATCH 021/392] skip rpm install on selfhosted runner [ci skip] --- travis/build_env.sh | 3 +++ 1 file changed, 3 insertions(+) diff --git a/travis/build_env.sh b/travis/build_env.sh index 6d2d6d3372..b0c8b01c77 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -89,10 +89,12 @@ echo DISTR is "$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 022/392] 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 023/392] 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 024/392] 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 025/392] 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 026/392] 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 027/392] 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 028/392] 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 029/392] 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 030/392] 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 031/392] 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 032/392] 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 034/392] 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 [[ ${FC} == ftn ]]; then From 63e97f1916c05069fc7378a1ca4bc472b7b26444 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 23 Nov 2022 16:28:59 -0800 Subject: [PATCH 035/392] FC=gfortran when FC is not set --- src/libext/openblas/build_openblas.sh | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index 706b4c0cc4..a01ed93cf3 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -144,6 +144,9 @@ else LAPACK_FPFLAGS_VAL+=" -fdefault-integer-8" fi fi +if [[ -z "${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 036/392] 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 037/392] 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 ($(_FC),gfortran) + CORE_LIBS += -fopenacc -lcublas + endif +endif + ifdef GWCMPLX ifdef GWEN errorgw: From 81af0a71dad32f4335f65235733365b46b48aba0 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 28 Nov 2022 12:45:01 -0800 Subject: [PATCH 038/392] cross compile --- src/libext/openblas/build_openblas.sh | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index a01ed93cf3..c793858a80 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -185,6 +185,13 @@ else THREADOPT="1" MYNTS="128" fi +# cross compilation +GOTMINGW64=$("$CC" -dM -E - /dev/null |grep MINGW64|cut -c21) +if [[ "${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 039/392] 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 040/392] 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 041/392] 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 042/392] 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 043/392] 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 044/392] 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 045/392] 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 046/392] 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 047/392] 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 048/392] 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 049/392] 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 050/392] 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 051/392] 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 052/392] 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 $(GA_DIR)/Makefile.in: @echo "No Global Arrays found: Attempting running ./get-tools" From dcaa2c0b1c0dc44a1c0e9384d995e2a2692f0fa2 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 7 Dec 2022 16:57:39 -0800 Subject: [PATCH 053/392] macos fixes --- src/libext/elpa/build_elpa.sh | 17 +++++++++++++---- 1 file changed, 13 insertions(+), 4 deletions(-) diff --git a/src/libext/elpa/build_elpa.sh b/src/libext/elpa/build_elpa.sh index 1020c47e6a..0c36e241a4 100755 --- a/src/libext/elpa/build_elpa.sh +++ b/src/libext/elpa/build_elpa.sh @@ -9,7 +9,6 @@ SHORTVERSION=2021.11.001 VERSION=new_release_2021.11.001 #https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_2020.11.001/elpa-new_release_2020.11.001.tar.gz echo mpif90 is `which mpif90` -export ARFLAGS=rU if [ -f elpa-${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 054/392] 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 055/392] 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 056/392] 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 057/392] 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 058/392] 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 059/392] 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 060/392] 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 061/392] 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 062/392] 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 063/392] 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 064/392] 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 065/392] 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 066/392] 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 067/392] 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 068/392] 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 069/392] 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 070/392] 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 071/392] 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 072/392] 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 073/392] 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 074/392] 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=$(shell grep XC_MAJOR_VERSION /usr/include/xc_version.h |cut -d " " -f 3) include ../../config/makefile.h include ../../config/makelib.h From f3a6c9a740c07adfd5c38705cc9568d705c2b2a1 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 16 Dec 2022 09:57:19 -0800 Subject: [PATCH 075/392] detect size of libxc np --- src/nwdft/libxc/GNUmakefile | 5 ++++- src/nwdft/libxc/libxc_findsizenp.sh | 18 ++++++++++++++++++ src/nwdft/libxc/nwchem_libxc_compute.F | 8 +++++--- 3 files changed, 27 insertions(+), 4 deletions(-) create mode 100755 src/nwdft/libxc/libxc_findsizenp.sh diff --git a/src/nwdft/libxc/GNUmakefile b/src/nwdft/libxc/GNUmakefile index 1d28614f91..9324840c8d 100644 --- a/src/nwdft/libxc/GNUmakefile +++ b/src/nwdft/libxc/GNUmakefile @@ -13,10 +13,13 @@ LIBRARY = libnwdft.a LIB_INCLUDES = -I../include ifdef USE_LIBXC LIB_DEFINES += -DXC_MAJOR_VERSION=$(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 $size_np diff --git a/src/nwdft/libxc/nwchem_libxc_compute.F b/src/nwdft/libxc/nwchem_libxc_compute.F index f7ac9abe65..0db19ba582 100644 --- a/src/nwdft/libxc/nwchem_libxc_compute.F +++ b/src/nwdft/libxc/nwchem_libxc_compute.F @@ -63,10 +63,12 @@ logical gga,mgga,dolap logical,external :: nwchem_libxc_family -#if XC_MAJOR_VERSION > 5 +#if LIBXC_NP_SIZE == 4 + integer*4 nqs +#elif LIBXC_NP_SIZE == 8 integer(c_size_t) :: nqs -#else - integer*4 :: nqs +#elif +#error "unexpected value for LIBXC_NP_SIZE" #endif #ifdef USE_LIBXC type(xc_f03_func_t) :: xcfunc From 005912cf173d55f232ef1449202117a205cd286a Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 16 Dec 2022 09:59:31 -0800 Subject: [PATCH 076/392] typo --- src/nwdft/libxc/GNUmakefile | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/nwdft/libxc/GNUmakefile b/src/nwdft/libxc/GNUmakefile index 9324840c8d..b40903ee3a 100644 --- a/src/nwdft/libxc/GNUmakefile +++ b/src/nwdft/libxc/GNUmakefile @@ -17,8 +17,7 @@ LIB_DEFINES += -DLIBXC_NP_SIZE=$(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 077/392] 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 078/392] 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 079/392] 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 080/392] 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="$enable_xhost_flag" \ +-DENABLE_FORTRAN03=ON \ -DCMAKE_INSTALL_LIBDIR="lib" -DCMAKE_BUILD_TYPE=Release .. make -j4 | tee make.log From a5923e59a66b5d4c5b0cfeafc7485b29c716a25d Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 19 Dec 2022 11:58:56 -0800 Subject: [PATCH 081/392] remove duplicate [ci skip] --- QA/doqmtests.mpi | 2 -- 1 file changed, 2 deletions(-) diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 387a0c94f7..56442fc2fd 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -519,8 +519,6 @@ let "myexit+=$?" 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 082/392] 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 083/392] 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 084/392] 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 085/392] 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 086/392] 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 $rpminst -y install openmpi-devel From e88a9b4a1be96905ee5e76041659ac5afad9fd0e Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 23 Nov 2022 15:18:23 -0800 Subject: [PATCH 087/392] fedora fixes [ci skip] --- travis/build_env.sh | 2 ++ 1 file changed, 2 insertions(+) diff --git a/travis/build_env.sh b/travis/build_env.sh index 46362ef9f7..1b35cf4c1c 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -102,6 +102,8 @@ fi # module load mpi if [[ "$MPI_IMPL" == "openmpi" ]]; then sudo $rpminst -y install openmpi-devel + elif [[ "$MPI_IMPL" == "mpich" ]]; then + sudo $rpminst -y install mpich mpich-devel else echo ready only for openmpi exit 1 From 4f55c95777d7de248cc679c5cac4dd636dab248a Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 23 Nov 2022 15:26:32 -0800 Subject: [PATCH 088/392] fedora fixes [ci skip] --- travis/build_env.sh | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 1b35cf4c1c..79bc9b34cb 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -98,7 +98,8 @@ fi rpminst=yum fi if [[ "$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 $rpminst -y install openmpi-devel From b90eba70fcfafb6bb34995df4b42f7e73bbff2da Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 7 Nov 2022 10:45:20 -0800 Subject: [PATCH 089/392] less verbose downloads --- travis/build_env.sh | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 79bc9b34cb..9037c67b36 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -50,8 +50,8 @@ echo DISTR is "$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 090/392] 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 091/392] 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"/"$base".sh \ && break ;\ From 7b7669aecd57701c55b8337de39f6fc3b8c86f7e Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 10 Nov 2022 11:03:44 -0800 Subject: [PATCH 092/392] macos oneapi update --- travis/build_env.sh | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 109478897a..8843ca1d8d 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -46,10 +46,10 @@ echo DISTR is "$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"/"$hpc".dmg echo "installing BaseKit" From e395b5504bac1a1bd0f3decb970f33b734403fb6 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 19 Dec 2022 18:06:38 -0800 Subject: [PATCH 093/392] linux oneapi 2023 --- travis/build_env.sh | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 8843ca1d8d..35483560bc 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -49,6 +49,7 @@ echo DISTR is "$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 " "${?}" exit 1 From 60b2aac892bdcb3b174a71df98ec8789772f02d5 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 19 Dec 2022 19:14:24 -0800 Subject: [PATCH 094/392] fix name --- travis/build_env.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 35483560bc..be09a281f0 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -129,8 +129,8 @@ fi tries=0 ; until [ "$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 095/392] 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"/"$hpc".dmg echo "installing BaseKit" From 5904c497e602c95479cc06cda2ae1aaee7c2de55 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 20 Dec 2022 15:02:12 -0800 Subject: [PATCH 096/392] amd software updates --- travis/build_env.sh | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 8aa507fa6f..6bab777971 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -183,15 +183,15 @@ fi fi if [[ "$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 097/392] 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 098/392] 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 099/392] 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 100/392] 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 [[ "$FC" == "nvfortran" ]]; then From 87dbe4d16d14e6967f6257614616d7bff54d0b82 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 21 Dec 2022 10:02:34 -0800 Subject: [PATCH 101/392] I_MPI_CC --- src/libext/scalapack/build_scalapa.sh | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh index d9f17c196b..3b980da4f5 100755 --- a/src/libext/scalapack/build_scalapa.sh +++ b/src/libext/scalapack/build_scalapa.sh @@ -193,6 +193,9 @@ echo MPICH_CC is "$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 102/392] 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 103/392] 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 104/392] 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 $(GA_DIR)/Makefile.in: From fd74cdaa930e51830da83b3808fa28bf152e645f Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 4 Nov 2022 14:04:47 -0700 Subject: [PATCH 105/392] used ga 582 from https://github.com/GlobalArrays --- src/tools/get-tools-github | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/tools/get-tools-github b/src/tools/get-tools-github index 41e82d5f9b..008a2182f0 100755 --- a/src/tools/get-tools-github +++ b/src/tools/get-tools-github @@ -93,8 +93,8 @@ then if [ ! -f ga-"$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 106/392] 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 107/392] 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 108/392] 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 109/392] 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 110/392] 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 111/392] 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 112/392] 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 113/392] 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 114/392] 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 115/392] 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 116/392] 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 117/392] 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 118/392] 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 119/392] 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 120/392] 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 121/392] 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 122/392] 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 123/392] 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=$1 fi From 51636ad6207df890e0f1507e930be222bc01acba Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 9 Jan 2023 15:13:12 -0800 Subject: [PATCH 124/392] exit 1 when mpif90 is not present --- travis/build_env.sh | 3 +++ 1 file changed, 3 insertions(+) diff --git a/travis/build_env.sh b/travis/build_env.sh index 6bab777971..6200791c3d 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -148,6 +148,9 @@ fi if [[ "$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" ]] || [[ "$CC" == "gcc-11" ]]; then From 51b5685c58d9f281cb7efe1397f9371db30b9c76 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 9 Jan 2023 15:27:40 -0800 Subject: [PATCH 125/392] indentation --- travis/build_env.sh | 286 ++++++++++++++++++++++---------------------- 1 file changed, 141 insertions(+), 145 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 6200791c3d..325c2a6a54 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -90,155 +90,151 @@ echo DISTR is "$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"/"$nverdot"/compilers/bin/makelocalrc -x + + export FC=nvfortran + export CC=gcc + nvfortran -V + which nvfortran + fi fi fi From d424b2344933dac2ca0089bd255bc1cb5183b0de Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 9 Jan 2023 15:31:44 -0800 Subject: [PATCH 126/392] move mpif90 check --- travis/build_env.sh | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 325c2a6a54..e4776dc2c1 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -148,7 +148,7 @@ if [[ "$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 [[ ! $(command -v mpif90) ]]; then echo "mpif90 not present"; exit 1; fi + echo "mpif90 -show output is " `mpif90 -show` || true + echo "which mpif90 output is " `which mpif90` || true fi From afc1678a0b93b8a4c2d0c935845a33021d9df8df Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 9 Jan 2023 16:47:07 -0800 Subject: [PATCH 127/392] retry apt install --- travis/build_env.sh | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index e4776dc2c1..f4d1c0e6eb 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -143,11 +143,10 @@ if [[ "$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" ]] || [[ "$CC" == "gcc-11" ]]; then sudo add-apt-repository -y ppa:ubuntu-toolchain-r/test From c269e65f853431e29fb20d1c6604f18141379a68 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 13 Jan 2023 09:35:24 -0800 Subject: [PATCH 128/392] more pkgs in retry loop --- travis/build_env.sh | 17 +++++++++-------- 1 file changed, 9 insertions(+), 8 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index f4d1c0e6eb..ec15083ba6 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -143,18 +143,19 @@ if [[ "$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 $IONEAPI_ROOT --eula accept From 1a0e45ec4530d7fe69c7cb50d2660fd320c9f907 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 13 Jan 2023 09:41:48 -0800 Subject: [PATCH 129/392] more pkgs in retry loop --- travis/build_env.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index ec15083ba6..9090d7b855 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -143,7 +143,6 @@ if [[ "$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" "$pkg_extra" \ && break ;\ From 401c4ce68381e92c2cc2464ccf3bf6f1adc49108 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 13 Jan 2023 12:26:47 -0800 Subject: [PATCH 130/392] definition of pkg_extra --- travis/build_env.sh | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 9090d7b855..ea30022d34 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -145,14 +145,14 @@ if [[ "$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. $tries ; sleep 30 ; done From c099e8240f80829dd98b9497b53922cc81e3bc80 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 15 Dec 2022 12:49:51 -0800 Subject: [PATCH 131/392] rt updates --- QA/doqmtests.mpi | 6 + .../rt_tddft_cytosine_cam_cdfit.nw | 252 ++ .../rt_tddft_cytosine_cam_cdfit.out | 2949 +++++++++++++++ .../rt_tddft_tcne_spinkick.nw | 115 + .../rt_tddft_tcne_spinkick.out | 3321 +++++++++++++++++ 5 files changed, 6643 insertions(+) create mode 100644 QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.nw create mode 100644 QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.out create mode 100644 QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw create mode 100644 QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.out diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 56442fc2fd..ba4801655e 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -541,6 +541,12 @@ let "myexit+=$?" 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 132/392] 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 133/392] 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 134/392] 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: From 16dd54470f2db4d78f2d5a816508f00d68dc14ad Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 29 Oct 2022 18:15:29 -0700 Subject: [PATCH 135/392] build arg GITHUB_REPOSITORY_OWNER [ci skip] --- .github/workflows/docker_actions.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/docker_actions.yml b/.github/workflows/docker_actions.yml index 6e3f948b70..043b39025f 100644 --- a/.github/workflows/docker_actions.yml +++ b/.github/workflows/docker_actions.yml @@ -75,6 +75,7 @@ jobs: FC=${{ matrix.fc }} CACHE_HIT=${{ steps.cache-hit-reporter.outputs.value }} NWCHEM_BRANCH=${{ github.ref_name }} + GITHUB_REPOSITORY_OWNER=${{ github.repository_owner }} - name: store cache run: | mkdir -p ~/cache/ From 7497b36b26e90781b9b6229ec0904c704e19c547 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 9 Nov 2022 20:32:22 -0800 Subject: [PATCH 136/392] updated cache-hit-reporter [ci skip] --- .github/workflows/docker_actions.yml | 15 ++++++++------- 1 file changed, 8 insertions(+), 7 deletions(-) diff --git a/.github/workflows/docker_actions.yml b/.github/workflows/docker_actions.yml index 043b39025f..82143af995 100644 --- a/.github/workflows/docker_actions.yml +++ b/.github/workflows/docker_actions.yml @@ -57,12 +57,13 @@ jobs: rsync -av ~/cache/libext* cache/. ; \ echo "libext cache fetched" ; \ fi - - 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: cache-hit-reporter + run: | + if [[ ${{ steps.setup-cache.outputs.cache-hit }} == 'true' ]]; then + echo "cache_hit=Y" >> $GITHUB_ENV + else + echo "cache_hit=N" >> $GITHUB_ENV + fi - name: build_schedule uses: docker/build-push-action@v3 with: @@ -73,7 +74,7 @@ jobs: tags: nwchem_image build-args: | FC=${{ matrix.fc }} - CACHE_HIT=${{ steps.cache-hit-reporter.outputs.value }} + CACHE_HIT=${{ env.cache_hit }} NWCHEM_BRANCH=${{ github.ref_name }} GITHUB_REPOSITORY_OWNER=${{ github.repository_owner }} - name: store cache From 50cc1ecb807d3632ff063927dfe1741f1fcb44a2 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 11 Nov 2022 21:10:22 -0800 Subject: [PATCH 137/392] fix cache-hit-reporter [ci skip] --- .github/workflows/docker_actions.yml | 10 ++++------ 1 file changed, 4 insertions(+), 6 deletions(-) diff --git a/.github/workflows/docker_actions.yml b/.github/workflows/docker_actions.yml index 82143af995..655ff115cf 100644 --- a/.github/workflows/docker_actions.yml +++ b/.github/workflows/docker_actions.yml @@ -57,13 +57,11 @@ jobs: rsync -av ~/cache/libext* cache/. ; \ echo "libext cache fetched" ; \ fi - - name: cache-hit-reporter + echo "cache_hit=Y" >> $GITHUB_ENV + - name: negative-cache-hit-reporter + if: (steps.setup-cache.outputs.cache-hit != 'true') run: | - if [[ ${{ steps.setup-cache.outputs.cache-hit }} == 'true' ]]; then - echo "cache_hit=Y" >> $GITHUB_ENV - else - echo "cache_hit=N" >> $GITHUB_ENV - fi + echo "cache_hit=N" >> $GITHUB_ENV - name: build_schedule uses: docker/build-push-action@v3 with: From ac6f2be2d26ed210327b90ff15827deb09145beb Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 19 Dec 2022 18:10:31 -0800 Subject: [PATCH 138/392] qemu and buildkit images to speed up --- .github/workflows/docker_actions.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/docker_actions.yml b/.github/workflows/docker_actions.yml index 655ff115cf..74ece4c8ca 100644 --- a/.github/workflows/docker_actions.yml +++ b/.github/workflows/docker_actions.yml @@ -38,7 +38,7 @@ jobs: id: qemu uses: docker/setup-qemu-action@v2 with: - image: crazymax/binfmt:v6.0.0 + image: tonistiigi/binfmt:qemu-v6.0.0-10 - name: Available platforms run: | echo ${{ steps.qemu.outputs.platforms }} @@ -47,7 +47,7 @@ jobs: uses: docker/setup-buildx-action@v2 with: driver-opts: | - image=moby/buildkit:master + image=moby/buildkit:v0.10.4 - name: fetch cache if: (steps.setup-cache.outputs.cache-hit == 'true') && ( matrix.folder != 'helloworld' ) run: | From 0b798636ee60f96062b125af384ca80890a02e50 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 16 Jan 2023 14:37:22 -0800 Subject: [PATCH 139/392] memory line [ci skip] --- QA/tests/o2_ccca/o2_ccca.nw | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/QA/tests/o2_ccca/o2_ccca.nw b/QA/tests/o2_ccca/o2_ccca.nw index d22dc0b576..30189754ac 100644 --- a/QA/tests/o2_ccca/o2_ccca.nw +++ b/QA/tests/o2_ccca/o2_ccca.nw @@ -2,7 +2,7 @@ start o2_ccca title "O2, ccCA test" -memory stack 1000 heap 100 global 4000 mb +memory total 5000 mb global 4000 mb geometry units au O 0.0000000000 0.0000000000 -2.0000 From 8097b504e23402598f7314364826b5348f6c21cd Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 16 Jan 2023 14:38:40 -0800 Subject: [PATCH 140/392] ccca tests [ci skip] --- QA/doqmtests.mpi | 2 ++ 1 file changed, 2 insertions(+) diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index ba4801655e..5bfe49c16e 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -582,6 +582,8 @@ if [[ ! -z "${USE_TBLITE}" ]]; then let "myexit+=$?" ./runtests.mpi.unix procs $np xtb_siosi7 let "myexit+=$?" +./runtests.mpi.unix procs $np h2o_ccca o2_ccca +let "myexit+=$?" fi #--- if we only want quick tests get out now! if [[ "$what" == "fast" ]]; then From 33bbd1411223261b50520d0121f33e5524d6b536 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 16 Jan 2023 17:53:23 -0800 Subject: [PATCH 141/392] tightened tolerances [ci skip] --- QA/tests/pspw_stress/pspw_stress.nw | 2 +- QA/tests/pspw_stress/pspw_stress.out | 16391 +++++++++++++------------ 2 files changed, 8259 insertions(+), 8134 deletions(-) diff --git a/QA/tests/pspw_stress/pspw_stress.nw b/QA/tests/pspw_stress/pspw_stress.nw index 4c893b95fe..b70aac692f 100644 --- a/QA/tests/pspw_stress/pspw_stress.nw +++ b/QA/tests/pspw_stress/pspw_stress.nw @@ -42,7 +42,7 @@ set nwpw:minimizer 2 task pspw energy nwpw - tolerances 1.0d-9 1.0d-9 + tolerances 1d-12 1d-12 end driver clear diff --git a/QA/tests/pspw_stress/pspw_stress.out b/QA/tests/pspw_stress/pspw_stress.out index 5b5c1a7edc..85171f569c 100644 --- a/QA/tests/pspw_stress/pspw_stress.out +++ b/QA/tests/pspw_stress/pspw_stress.out @@ -1,5 +1,5 @@ - argument 1 = ../pspw_stress.nw - + argument 1 = /home/edo/nwchem/nwchem.oct/QA/tests/pspw_stress/pspw_stress.nw + ============================== echo of input deck ============================== @@ -37,6 +37,7 @@ nwpw mulliken lcao #old default end +set nwpw:cutoff_boot_psi .false. set nwpw:lcao_iterations 20 set nwpw:minimizer 2 #set nwpw:lmbfgs_size 1 @@ -46,7 +47,7 @@ set nwpw:minimizer 2 task pspw energy nwpw - tolerances 1.0d-9 1.0d-9 + tolerances 1d-12 1d-12 end driver clear @@ -59,26 +60,26 @@ task pspw optimize - - - Northwest Computational Chemistry Package (NWChem) 6.1.1 + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2012 + + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -94,20 +95,21 @@ task pspw optimize Job information --------------- - hostname = WE24397 - program = nwchem - date = Fri May 17 10:59:07 2013 + hostname = durian + program = /home/edo/nwchem/nwchem.oct/bin/LINUX64/nwchem + date = Mon Jan 16 17:51:01 2023 - compiled = Thu_May_16_16:03:06_2013 - source = /Users/bylaska/nwchem-releases/nwchem - nwchem branch = Development - nwchem revision = 24142 - ga revision = 10354 - input = ../pspw_stress.nw + compiled = Tue_Dec_13_14:54:27_2022 + source = /home/edo/nwchem/nwchem.oct + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-2075-g1766b18b9d + ga revision = 5.8.1 + use scalapack = T + input = /home/edo/nwchem/nwchem.oct/QA/tests/pspw_stress/pspw_stress.nw prefix = SiC.stress. data base = ./SiC.stress.db status = startup - nproc = 1 + nproc = 2 time left = -1s @@ -115,38 +117,38 @@ task pspw optimize Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428802 doubles = 400.0 Mbytes + heap = 283637710 doubles = 2164.0 Mbytes + stack = 283637705 doubles = 2164.0 Mbytes + global = 162078691 doubles = 1236.6 Mbytes (distinct from heap & stack) + total = 729354106 doubles = 5564.5 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + testing unit cell optimization ------------------------------ - + !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Si 14.0000 4.13850000 4.13850000 4.13850000 @@ -157,32 +159,32 @@ task pspw optimize 6 C 6.0000 2.06925000 2.06925000 6.20775000 7 C 6.0000 2.06925000 6.20775000 2.06925000 8 C 6.0000 6.20775000 2.06925000 2.06925000 - + Lattice Parameters ------------------ - + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - + a1=< 8.277 0.000 0.000 > a2=< 0.000 8.277 0.000 > a3=< 0.000 0.000 8.277 > a= 8.277 b= 8.277 c= 8.277 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 567.0 - + reciprocal lattice vectors in a.u. - + b1=< 0.759 0.000 -0.000 > b2=< -0.000 0.759 -0.000 > b3=< 0.000 0.000 0.759 > - + Atomic Mass ----------- - + Si 27.976930 C 12.000000 - - + + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -225,7 +227,7 @@ task pspw optimize * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -236,44 +238,38 @@ task pspw optimize * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:07 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:01 2023 <<< ================ input data ======================== library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for Si - + Generated formatted_filename: ./Si.vpp library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for C - + Generated formatted_filename: ./C.vpp library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: - + NWCHEM_NWPW_LIBRARY set to: + Generated formatted atomic orbitals, filename: ./Si.aorb library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: - + NWCHEM_NWPW_LIBRARY set to: + Generated formatted atomic orbitals, filename: ./C.aorb - + lcao guess, initial psi:SiC.stress.movecs - - spin, nalpha, nbeta: 1 16 0 + - spin, nalpha, nbeta: 1 16 + 0 input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -289,7 +285,7 @@ task pspw optimize local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -297,15 +293,15 @@ task pspw optimize local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default @@ -319,14 +315,14 @@ task pspw optimize alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 567.0 - density cutoff= 18.440 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.440 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.63 and 8 - madelung= 1.76011888 + density cutoff= 18.440 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.440 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.63 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.13464101) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -337,119 +333,115 @@ task pspw optimize ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:12 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:04 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - - 15 steepest descent iterations performed - 10 -0.3835150352E+02 -0.85545E-03 0.12925E-01 - 20 -0.3835360239E+02 -0.80707E-05 0.33838E-04 - 30 -0.3835361562E+02 -0.15722E-07 0.14723E-06 - 40 -0.3835361563E+02 -0.55054E-08 0.24830E-10 + 10 -0.3835035484E+02 -0.13091E-02 0.22136E-01 + - 10 steepest descent iterations performed + 20 -0.3835349666E+02 -0.38929E-04 0.91694E-04 + 30 -0.3835359628E+02 -0.34501E-05 0.30835E-05 + 40 -0.3835361023E+02 -0.15923E-06 0.26379E-06 + 50 -0.3835361522E+02 -0.20400E-06 0.11749E-06 + - 10 steepest descent iterations performed + 60 -0.3835361540E+02 -0.79693E-07 0.25123E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:13 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:05 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835361563E+02 ( -0.47942E+01/ion) - total orbital energy: 0.4621733767E+01 ( 0.28886E+00/electron) - hartree energy : 0.5074238476E+01 ( 0.31714E+00/electron) - exc-corr energy : -0.1221472379E+02 ( -0.76342E+00/electron) + total energy : -0.3835361540E+02 ( -0.47942E+01/ion) + total orbital energy: 0.4621506705E+01 ( 0.28884E+00/electron) + hartree energy : 0.5073988234E+01 ( 0.31712E+00/electron) + exc-corr energy : -0.1221465153E+02 ( -0.76342E+00/electron) ion-ion energy : -0.4165217770E+02 ( -0.52065E+01/ion) - kinetic (planewave) : 0.2392885539E+02 ( 0.14956E+01/electron) - V_local (planewave) : -0.1609684823E+02 ( -0.10061E+01/electron) - V_nl (planewave) : 0.2607040213E+01 ( 0.16294E+00/electron) - V_Coul (planewave) : 0.1014847695E+02 ( 0.63428E+00/electron) - V_xc. (planewave) : -0.1596579057E+02 ( -0.99786E+00/electron) - Virial Coefficient : -0.8068552093E+00 + kinetic (planewave) : 0.2392874098E+02 ( 0.14955E+01/electron) + V_local (planewave) : -0.1609634578E+02 ( -0.10060E+01/electron) + V_nl (planewave) : 0.2606830394E+01 ( 0.16293E+00/electron) + V_Coul (planewave) : 0.1014797647E+02 ( 0.63425E+00/electron) + V_xc. (planewave) : -0.1596569536E+02 ( -0.99786E+00/electron) + Virial Coefficient : -0.8068637749E+00 orbital energies: - 0.3523749E+00 ( 9.589eV) - 0.3523748E+00 ( 9.589eV) - 0.3523748E+00 ( 9.589eV) - 0.2299281E+00 ( 6.257eV) - 0.2299281E+00 ( 6.257eV) - 0.2299281E+00 ( 6.257eV) - 0.2299277E+00 ( 6.257eV) - 0.2299276E+00 ( 6.257eV) - 0.2299276E+00 ( 6.257eV) - 0.5604761E-01 ( 1.525eV) - 0.5604605E-01 ( 1.525eV) - 0.5604548E-01 ( 1.525eV) - -0.2570485E-01 ( -0.699eV) - -0.2570488E-01 ( -0.699eV) - -0.2570490E-01 ( -0.699eV) - -0.2168493E+00 ( -5.901eV) + 0.3523652E+00 ( 9.588eV) + 0.3523650E+00 ( 9.588eV) + 0.3523641E+00 ( 9.588eV) + 0.2299218E+00 ( 6.257eV) + 0.2299217E+00 ( 6.257eV) + 0.2299214E+00 ( 6.257eV) + 0.2299213E+00 ( 6.257eV) + 0.2299205E+00 ( 6.257eV) + 0.2299205E+00 ( 6.257eV) + 0.5604252E-01 ( 1.525eV) + 0.5604250E-01 ( 1.525eV) + 0.5604173E-01 ( 1.525eV) + -0.2571325E-01 ( -0.700eV) + -0.2571363E-01 ( -0.700eV) + -0.2571374E-01 ( -0.700eV) + -0.2168543E+00 ( -5.901eV) - Total PSPW energy : -0.3835361563E+02 + Total PSPW energy : -0.3835361540E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( 0.0000, -0.0000, -0.0000 ) -spin down ( 0.0000, -0.0000, -0.0000 ) - total ( 0.0000, -0.0000, -0.0000 ) +spin up ( -0.0000, 0.0000, -0.0000 ) +spin down ( -0.0000, 0.0000, -0.0000 ) + total ( -0.0000, 0.0000, -0.0000 ) ionic ( 1.0346, 1.0346, 1.0346 ) -crystal ( -0.0000, -0.0000, -0.0000 ) - - -== Crystal Dipole == - -mu = ( -0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye == Molecular Dipole wrt Center of Mass == mu = ( 33.1080, 33.1080, 33.1080 ) au |mu| = 57.3447 au, 145.7474 Debye - + == Si.psp1 expansion coefficients == ATOM S P D F Si : 0.21344E+00 0.34796E+00 - - - + + + == C.psp1 expansion coefficients == ATOM S P D F C : 0.68653E+00 0.19338E+01 - - - + + + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - + + 8 + Si 2.189999 2.189999 2.189999 Si 0.000000 0.000000 2.189999 Si 0.000000 2.189999 0.000000 @@ -464,8 +456,8 @@ C -1.095000 1.095000 1.095000 Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -477,359 +469,99 @@ C -1.095000 1.095000 1.095000 ------------------------------------------------------------------------------ -*** ORBITAL= 1*** SPIN=BOTH SUM= 0.70492E+00 E= 0.35237E+00 ( 9.589eV) +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.70487E+00 E= 0.35237E+00 ( 9.588eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01399 -0.08327 0.06501 -0.05321 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.01399 -0.08322 0.06501 -0.05325 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.01400 -0.08322 0.06510 -0.05321 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.01401 -0.08327 0.06510 -0.05325 - s - 5 C 0 0.00000 -0.00001 - px pz py - 5 C 1 0.23600 0.34184 -0.26714 0.21859 - s - 6 C 0 0.00000 -0.00002 - px pz py - 6 C 1 0.23601 0.34185 -0.26715 0.21859 - s - 7 C 0 0.00000 0.00003 - px pz py - 7 C 1 0.23600 0.34184 -0.26715 0.21858 - s - 8 C 0 0.00000 0.00000 - px pz py - 8 C 1 0.23601 0.34185 -0.26715 0.21858 - - -=== DISTRIBUTION === - - 1(Si ) 0.0140 2(Si ) 0.0140 3(Si ) 0.0140 4(Si ) 0.0140 - 5(C ) 0.2360 6(C ) 0.2360 7(C ) 0.2360 8(C ) 0.2360 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 2*** SPIN=BOTH SUM= 0.70492E+00 E= 0.35237E+00 ( 9.589eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00000 - px pz py - 1 Si 1 0.01399 0.00105 -0.07412 -0.09216 + 1 Si 1 0.01399 0.01111 -0.08511 -0.08136 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01400 0.00098 -0.07411 -0.09223 + 2 Si 1 0.01399 0.01108 -0.08511 -0.08136 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01399 0.00098 -0.07415 -0.09215 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.01400 0.00105 -0.07415 -0.09222 - s - 5 C 0 0.00000 0.00003 - px pz py - 5 C 1 0.23600 -0.00417 0.30442 0.37857 - s - 6 C 0 0.00000 -0.00002 - px pz py - 6 C 1 0.23600 -0.00417 0.30441 0.37857 - s - 7 C 0 0.00000 -0.00000 - px pz py - 7 C 1 0.23600 -0.00417 0.30441 0.37857 - s - 8 C 0 0.00000 -0.00001 - px pz py - 8 C 1 0.23601 -0.00418 0.30442 0.37858 - - -=== DISTRIBUTION === - - 1(Si ) 0.0140 2(Si ) 0.0140 3(Si ) 0.0140 4(Si ) 0.0140 - 5(C ) 0.2360 6(C ) 0.2360 7(C ) 0.2360 8(C ) 0.2360 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 3*** SPIN=BOTH SUM= 0.70492E+00 E= 0.35237E+00 ( 9.589eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.01399 0.08402 0.06534 -0.05159 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.01400 0.08408 0.06534 -0.05162 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.01400 0.08408 0.06532 -0.05159 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.01399 0.08402 0.06532 -0.05162 - s - 5 C 0 0.00000 -0.00000 - px pz py - 5 C 1 0.23600 -0.34515 -0.26827 0.21191 - s - 6 C 0 0.00000 0.00000 - px pz py - 6 C 1 0.23600 -0.34515 -0.26827 0.21191 - s - 7 C 0 0.00000 0.00002 - px pz py - 7 C 1 0.23601 -0.34515 -0.26827 0.21191 - s - 8 C 0 0.00000 -0.00002 - px pz py - 8 C 1 0.23600 -0.34515 -0.26827 0.21191 - - -=== DISTRIBUTION === - - 1(Si ) 0.0140 2(Si ) 0.0140 3(Si ) 0.0140 4(Si ) 0.0140 - 5(C ) 0.2360 6(C ) 0.2360 7(C ) 0.2360 8(C ) 0.2360 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.20226 -0.09176 0.07291 -0.43420 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.00580 0.02193 -0.07291 -0.00124 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.18945 -0.02193 -0.02145 0.43417 + 3 Si 1 0.01399 0.01108 -0.08511 -0.08136 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.00888 0.09176 0.02144 0.00127 + 4 Si 1 0.01399 0.01111 -0.08511 -0.08136 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 0.00001 px pz py - 5 C 1 0.16317 0.23203 0.33032 -0.01482 + 5 C 1 0.23601 -0.04558 0.34962 0.33421 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.20553 0.29424 -0.33032 0.09922 + 6 C 1 0.23601 -0.04558 0.34962 0.33421 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.23601 -0.04558 0.34962 0.33421 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.23601 -0.04558 0.34962 0.33421 + + +=== DISTRIBUTION === + + 1(Si ) 0.0140 2(Si ) 0.0140 3(Si ) 0.0140 4(Si ) 0.0140 + 5(C ) 0.2360 6(C ) 0.2360 7(C ) 0.2360 8(C ) 0.2360 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.70486E+00 E= 0.35237E+00 ( 9.588eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.01399 0.00128 -0.08163 0.08557 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.01399 0.00130 -0.08163 0.08557 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.01399 0.00130 -0.08163 0.08557 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.01399 0.00128 -0.08163 0.08557 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.23601 -0.00529 0.33531 -0.35150 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.23601 -0.00529 0.33532 -0.35150 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.12401 -0.29424 -0.19291 0.01482 - s - 8 C 0 0.00000 0.00000 - px pz py - 8 C 1 0.10090 -0.23204 0.19292 -0.09922 - - -=== DISTRIBUTION === - - 1(Si ) 0.2023 2(Si ) 0.0058 3(Si ) 0.1894 4(Si ) 0.0089 - 5(C ) 0.1632 6(C ) 0.2055 7(C ) 0.1240 8(C ) 0.1009 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.17397 -0.10234 -0.40110 -0.05113 - s - 2 Si 0 0.00000 0.00000 - px pz py - 2 Si 1 0.18698 -0.16160 0.40107 0.00216 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.03184 0.16160 -0.05583 0.05113 - s - 4 Si 0 0.00000 0.00000 - px pz py - 4 Si 1 0.01360 0.10234 0.05586 -0.00215 - s - 5 C 0 0.00000 0.00001 - px pz py - 5 C 1 0.22899 0.30572 -0.00361 0.36813 - s - 6 C 0 0.00000 -0.00000 - px pz py - 6 C 1 0.06320 -0.24653 0.00361 -0.04913 - s - 7 C 0 0.00000 -0.00000 - px pz py - 7 C 1 0.20092 0.24653 -0.06801 -0.36813 - s - 8 C 0 0.00000 0.00000 - px pz py - 8 C 1 0.10050 -0.30572 0.06801 0.04913 - - -=== DISTRIBUTION === - - 1(Si ) 0.1740 2(Si ) 0.1870 3(Si ) 0.0318 4(Si ) 0.0136 - 5(C ) 0.2290 6(C ) 0.0632 7(C ) 0.2009 8(C ) 0.1005 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 6*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00000 - px pz py - 1 Si 1 0.17141 -0.38688 0.09985 0.10847 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.01055 0.02388 -0.09984 -0.00342 - s - 3 Si 0 0.00000 -0.00000 - px pz py - 3 Si 1 0.04353 -0.02388 -0.17663 -0.10847 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.18089 0.38689 0.17662 0.00341 - s - 5 C 0 0.00000 0.00001 - px pz py - 5 C 1 0.03565 -0.01709 0.18061 0.05230 - s - 6 C 0 0.00000 -0.00001 - px pz py - 6 C 1 0.19403 -0.10989 -0.18061 0.38644 - s - 7 C 0 0.00000 -0.00001 - px pz py - 7 C 1 0.11456 0.10988 0.31584 -0.05230 - s - 8 C 0 0.00000 0.00001 - px pz py - 8 C 1 0.24938 0.01709 -0.31583 -0.38644 - - -=== DISTRIBUTION === - - 1(Si ) 0.1714 2(Si ) 0.0106 3(Si ) 0.0435 4(Si ) 0.1809 - 5(C ) 0.0356 6(C ) 0.1940 7(C ) 0.1146 8(C ) 0.2494 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 7*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00000 - px pz py - 1 Si 1 0.02928 -0.07438 -0.15409 0.00295 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.18042 0.38183 0.15407 -0.10432 - s - 3 Si 0 0.00000 -0.00000 - px pz py - 3 Si 1 0.16304 -0.38183 0.13129 -0.00295 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.03365 0.07438 -0.13127 0.10432 - s - 5 C 0 0.00000 0.00000 - px pz py - 5 C 1 0.05027 0.07504 0.21086 -0.01335 - s - 6 C 0 0.00000 0.00000 - px pz py - 6 C 1 0.17505 0.04748 -0.21087 -0.35823 - s - 7 C 0 0.00000 -0.00000 - px pz py - 7 C 1 0.11838 -0.04748 0.34051 0.01335 + 7 C 1 0.23601 -0.00529 0.33531 -0.35150 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.24991 -0.07504 -0.34051 0.35823 + 8 C 1 0.23601 -0.00529 0.33531 -0.35150 === DISTRIBUTION === - 1(Si ) 0.0293 2(Si ) 0.1804 3(Si ) 0.1630 4(Si ) 0.0336 - 5(C ) 0.0503 6(C ) 0.1750 7(C ) 0.1184 8(C ) 0.2499 + 1(Si ) 0.0140 2(Si ) 0.0140 3(Si ) 0.0140 4(Si ) 0.0140 + 5(C ) 0.2360 6(C ) 0.2360 7(C ) 0.2360 8(C ) 0.2360 == ANGULAR MOMENTUM POPULATIONS === @@ -841,411 +573,671 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.01260 -0.11179 -0.00185 0.00998 - s - 2 Si 0 0.00000 0.00000 - px pz py - 2 Si 1 0.13201 -0.00657 0.00185 0.36327 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.05873 0.00657 0.24205 -0.00998 - s - 4 Si 0 0.00000 0.00000 - px pz py - 4 Si 1 0.20305 0.11179 -0.24205 -0.36327 - s - 5 C 0 0.00000 0.00001 - px pz py - 5 C 1 0.26212 -0.37070 0.27708 0.21891 - s - 6 C 0 0.00000 -0.00000 - px pz py - 6 C 1 0.08899 -0.08040 -0.27708 -0.07586 - s - 7 C 0 0.00000 -0.00000 - px pz py - 7 C 1 0.07686 0.08040 -0.14990 -0.21891 - s - 8 C 0 0.00000 -0.00000 - px pz py - 8 C 1 0.16565 0.37070 0.14991 0.07586 - - -=== DISTRIBUTION === - - 1(Si ) 0.0126 2(Si ) 0.1320 3(Si ) 0.0587 4(Si ) 0.2030 - 5(C ) 0.2621 6(C ) 0.0890 7(C ) 0.0769 8(C ) 0.1656 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22993E+00 ( 6.257eV) +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.70486E+00 E= 0.35236E+00 ( 9.588eV) NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.02008 -0.12880 0.05742 0.01377 + 1 Si 1 0.01399 0.11773 0.00892 0.00672 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.09382 -0.17375 -0.05743 -0.24562 + 2 Si 1 0.01399 0.11774 0.00892 0.00674 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.12298 0.17375 0.30430 -0.01377 + 3 Si 1 0.01399 0.11774 0.00891 0.00672 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.16952 0.12880 -0.30430 0.24562 - s - 5 C 0 0.00000 0.00000 - px pz py - 5 C 1 0.15022 -0.07848 -0.18391 0.33202 - s - 6 C 0 0.00000 -0.00000 - px pz py - 6 C 1 0.16362 0.35870 0.18392 0.03364 - s - 7 C 0 0.00000 -0.00001 - px pz py - 7 C 1 0.25569 -0.35870 0.12959 -0.33202 - s - 8 C 0 0.00000 0.00000 - px pz py - 8 C 1 0.02408 0.07848 -0.12958 -0.03364 - - -=== DISTRIBUTION === - - 1(Si ) 0.0201 2(Si ) 0.0938 3(Si ) 0.1230 4(Si ) 0.1695 - 5(C ) 0.1502 6(C ) 0.1636 7(C ) 0.2557 8(C ) 0.0241 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56048E-01 ( 1.525eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.19943 0.44657 - px pz py - 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 - s - 2 Si 0 0.01980 -0.14072 - px pz py - 2 Si 1 0.00000 0.00000 -0.00000 0.00000 - s - 3 Si 0 0.03791 -0.19471 - px pz py - 3 Si 1 0.00000 0.00000 0.00000 -0.00000 - s - 4 Si 0 0.01235 -0.11111 - px pz py - 4 Si 1 0.00000 -0.00000 0.00000 -0.00000 - s - 5 C 0 0.00000 0.00001 - px pz py - 5 C 1 0.18263 0.27615 0.25177 0.20732 - s - 6 C 0 0.00000 0.00001 - px pz py - 6 C 1 0.18263 -0.27615 0.25177 -0.20732 - s - 7 C 0 0.00000 0.00001 - px pz py - 7 C 1 0.18263 -0.27615 -0.25177 0.20732 - s - 8 C 0 0.00000 0.00001 - px pz py - 8 C 1 0.18263 0.27615 -0.25177 -0.20732 - - -=== DISTRIBUTION === - - 1(Si ) 0.1994 2(Si ) 0.0198 3(Si ) 0.0379 4(Si ) 0.0123 - 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2695 0.7305 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56046E-01 ( 1.525eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00175 -0.04188 - px pz py - 1 Si 1 0.00000 -0.00000 0.00000 -0.00000 - s - 2 Si 0 0.10074 0.31740 - px pz py - 2 Si 1 0.00000 0.00000 0.00000 0.00000 - s - 3 Si 0 0.15348 -0.39177 - px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 - s - 4 Si 0 0.01351 0.11624 - px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 0.00000 + 4 Si 1 0.01399 0.11773 0.00891 0.00674 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18263 0.06122 0.22682 -0.35698 + 5 C 1 0.23601 -0.48364 -0.03662 -0.02765 s - 6 C 0 0.00000 -0.00000 + 6 C 0 0.00000 0.00001 px pz py - 6 C 1 0.18263 -0.06122 0.22682 0.35698 + 6 C 1 0.23601 -0.48364 -0.03662 -0.02765 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18263 -0.06122 -0.22682 -0.35698 - s - 8 C 0 0.00000 -0.00000 - px pz py - 8 C 1 0.18263 0.06122 -0.22682 0.35698 - - -=== DISTRIBUTION === - - 1(Si ) 0.0018 2(Si ) 0.1007 3(Si ) 0.1535 4(Si ) 0.0135 - 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2695 0.7305 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56045E-01 ( 1.525eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00094 0.03069 - px pz py - 1 Si 1 0.00000 -0.00000 0.00000 -0.00000 - s - 2 Si 0 0.08157 0.28561 - px pz py - 2 Si 1 0.00000 0.00000 0.00000 0.00000 - s - 3 Si 0 0.01072 0.10355 - px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 - s - 4 Si 0 0.17626 -0.41983 - px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 0.00000 - s - 5 C 0 0.00000 0.00001 - px pz py - 5 C 1 0.18263 -0.32035 0.26037 0.11050 - s - 6 C 0 0.00000 0.00000 - px pz py - 6 C 1 0.18263 0.32035 0.26037 -0.11050 - s - 7 C 0 0.00000 0.00001 - px pz py - 7 C 1 0.18263 0.32035 -0.26037 0.11050 + 7 C 1 0.23601 -0.48364 -0.03662 -0.02765 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18263 -0.32035 -0.26037 -0.11050 + 8 C 1 0.23601 -0.48364 -0.03662 -0.02765 === DISTRIBUTION === - 1(Si ) 0.0009 2(Si ) 0.0816 3(Si ) 0.0107 4(Si ) 0.1763 - 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 + 1(Si ) 0.0140 2(Si ) 0.0140 3(Si ) 0.0140 4(Si ) 0.0140 + 5(C ) 0.2360 6(C ) 0.2360 7(C ) 0.2360 8(C ) 0.2360 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.2695 0.7305 0.0000 0.0000 + 0.0000 1.0000 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25705E-01 ( -0.699eV) +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22992E+00 ( 6.257eV) NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17134 -0.28712 0.29593 -0.03645 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.17135 0.28713 0.29593 0.03645 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.17134 0.28713 -0.29593 -0.03645 - s - 4 Si 0 0.00000 0.00000 - px pz py - 4 Si 1 0.17135 -0.28713 -0.29593 0.03645 - s - 5 C 0 0.00035 0.01873 - px pz py - 5 C 1 0.00000 0.00000 -0.00000 0.00000 - s - 6 C 0 0.17617 -0.41973 - px pz py - 6 C 1 0.00000 -0.00000 0.00000 -0.00001 - s - 7 C 0 0.00094 0.03066 - px pz py - 7 C 1 0.00000 0.00000 -0.00000 -0.00000 - s - 8 C 0 0.13715 0.37034 - px pz py - 8 C 1 0.00000 -0.00000 0.00000 0.00001 - - -=== DISTRIBUTION === - - 1(Si ) 0.1713 2(Si ) 0.1713 3(Si ) 0.1713 4(Si ) 0.1713 - 5(C ) 0.0004 6(C ) 0.1762 7(C ) 0.0009 8(C ) 0.1372 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.3146 0.6854 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25705E-01 ( -0.699eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.17134 -0.09847 -0.04635 0.39937 + 1 Si 1 0.19480 -0.43280 0.03969 -0.07689 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17134 0.09847 -0.04635 -0.39937 + 2 Si 1 0.00907 0.04987 -0.03969 0.07077 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17135 0.09847 0.04635 0.39938 + 3 Si 1 0.00928 -0.04987 -0.02976 0.07688 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17135 -0.09847 0.04635 -0.39938 + 4 Si 1 0.19321 0.43280 0.02976 -0.07076 s - 5 C 0 0.02974 -0.17247 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.00000 -0.00000 0.00000 0.00000 + 5 C 1 0.18099 -0.00230 0.38092 0.18943 s - 6 C 0 0.05535 0.23527 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.00000 0.00000 -0.00000 0.00000 + 6 C 1 0.21993 0.00970 -0.38092 0.27339 s - 7 C 0 0.13594 -0.36871 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.00000 0.00000 -0.00001 0.00000 + 7 C 1 0.07697 -0.00970 0.20246 -0.18944 s - 8 C 0 0.09357 0.30590 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.00000 -0.00000 0.00000 0.00000 + 8 C 1 0.11574 0.00230 -0.20246 -0.27339 === DISTRIBUTION === - 1(Si ) 0.1713 2(Si ) 0.1713 3(Si ) 0.1713 4(Si ) 0.1713 - 5(C ) 0.0297 6(C ) 0.0554 7(C ) 0.1359 8(C ) 0.0936 + 1(Si ) 0.1948 2(Si ) 0.0091 3(Si ) 0.0093 4(Si ) 0.1932 + 5(C ) 0.1810 6(C ) 0.2199 7(C ) 0.0770 8(C ) 0.1157 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.3146 0.6854 0.0000 0.0000 + 0.0000 1.0000 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25705E-01 ( -0.699eV) +*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22992E+00 ( 6.257eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.00289 -0.05032 -0.00786 0.01735 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.20006 -0.44662 0.00786 0.02314 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.20006 0.44662 -0.01697 -0.01735 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.00336 0.05032 0.01697 -0.02314 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.14269 -0.00947 -0.23599 0.29480 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.15077 -0.03948 0.23599 0.30581 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.14751 0.03948 -0.24299 -0.29480 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.15266 0.00947 0.24299 -0.30581 + + +=== DISTRIBUTION === + + 1(Si ) 0.0029 2(Si ) 0.2001 3(Si ) 0.2001 4(Si ) 0.0034 + 5(C ) 0.1427 6(C ) 0.1508 7(C ) 0.1475 8(C ) 0.1527 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 6*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22992E+00 ( 6.257eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.09410 0.03769 -0.22766 -0.20211 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.10851 -0.00446 0.22766 0.23803 + s + 3 Si 0 0.00000 0.00000 + px pz py + 3 Si 1 0.09327 0.00446 0.22890 0.20211 + s + 4 Si 0 0.00000 0.00000 + px pz py + 4 Si 1 0.11048 -0.03769 -0.22890 -0.23803 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.12381 -0.02246 0.24053 0.25583 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.14591 -0.02096 -0.24053 -0.29600 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.15085 0.02096 -0.29148 -0.25583 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.17308 0.02246 0.29148 0.29600 + + +=== DISTRIBUTION === + + 1(Si ) 0.0941 2(Si ) 0.1085 3(Si ) 0.0933 4(Si ) 0.1105 + 5(C ) 0.1238 6(C ) 0.1459 7(C ) 0.1508 8(C ) 0.1731 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 7*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22992E+00 ( 6.257eV) NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17134 -0.28143 -0.28569 -0.10255 + 1 Si 1 0.09306 0.10830 0.20882 -0.19422 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17135 0.28144 -0.28570 0.10255 + 2 Si 1 0.10073 -0.00229 -0.20882 0.23900 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17134 0.28144 0.28569 -0.10255 + 3 Si 1 0.09072 0.00229 -0.23021 0.19422 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17135 -0.28144 0.28570 0.10255 + 4 Si 1 0.12184 -0.10830 0.23021 -0.23900 s - 5 C 0 0.20587 0.45373 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.00000 -0.00000 -0.00001 -0.00001 + 5 C 1 0.14672 -0.01414 0.19497 -0.32939 s - 6 C 0 0.00443 -0.06659 + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.08012 -0.03999 -0.19497 0.20126 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.21810 0.03998 -0.32864 0.32939 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.14871 0.01414 0.32864 -0.20126 + + +=== DISTRIBUTION === + + 1(Si ) 0.0931 2(Si ) 0.1007 3(Si ) 0.0907 4(Si ) 0.1218 + 5(C ) 0.1467 6(C ) 0.0801 7(C ) 0.2181 8(C ) 0.1487 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22992E+00 ( 6.257eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.10965 -0.00138 0.23428 0.23401 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.09689 0.00711 -0.23428 0.20482 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.10634 -0.00711 0.22701 -0.23401 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.09349 0.00139 -0.22701 -0.20482 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.29611 -0.54396 -0.01251 -0.00785 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.00034 0.01357 0.01251 0.00093 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.00076 -0.01357 0.02278 0.00785 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.29641 0.54396 -0.02278 -0.00093 + + +=== DISTRIBUTION === + + 1(Si ) 0.1096 2(Si ) 0.0969 3(Si ) 0.1063 4(Si ) 0.0935 + 5(C ) 0.2961 6(C ) 0.0003 7(C ) 0.0008 8(C ) 0.2964 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13416E+01 E= 0.22992E+00 ( 6.257eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.11504 -0.01358 -0.22632 0.25226 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.09428 0.03399 0.22632 0.20471 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.10988 -0.03399 -0.21233 -0.25226 + s + 4 Si 0 0.00000 0.00000 + px pz py + 4 Si 1 0.08717 0.01358 0.21233 -0.20471 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.00014 -0.01107 0.00001 -0.00388 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.29337 -0.54124 -0.00001 -0.02079 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.29626 0.54124 0.05749 0.00388 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.00386 0.01107 -0.05749 0.02079 + + +=== DISTRIBUTION === + + 1(Si ) 0.1150 2(Si ) 0.0943 3(Si ) 0.1099 4(Si ) 0.0872 + 5(C ) 0.0001 6(C ) 0.2934 7(C ) 0.2963 8(C ) 0.0039 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56043E-01 ( 1.525eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.09077 0.30128 + px pz py + 1 Si 1 0.00000 0.00000 -0.00000 -0.00000 + s + 2 Si 0 0.03253 0.18035 + px pz py + 2 Si 1 0.00000 0.00000 -0.00000 0.00000 + s + 3 Si 0 0.01390 -0.11789 + px pz py + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 + s + 4 Si 0 0.13231 -0.36374 + px pz py + 4 Si 1 0.00000 -0.00000 0.00000 0.00000 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.18263 -0.05142 0.39647 0.15096 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.18263 0.05142 0.39647 -0.15096 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.18263 0.05142 -0.39647 0.15096 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.18263 -0.05142 -0.39647 -0.15096 + + +=== DISTRIBUTION === + + 1(Si ) 0.0908 2(Si ) 0.0325 3(Si ) 0.0139 4(Si ) 0.1323 + 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2695 0.7305 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56042E-01 ( 1.525eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.02335 -0.15282 + px pz py + 1 Si 1 0.00000 0.00000 0.00000 -0.00000 + s + 2 Si 0 0.11359 0.33703 + px pz py + 2 Si 1 0.00000 0.00000 0.00000 0.00000 + s + 3 Si 0 0.11056 -0.33251 + px pz py + 3 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + s + 4 Si 0 0.02199 0.14830 + px pz py + 4 Si 1 0.00000 0.00000 -0.00000 0.00000 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.18263 -0.00372 0.15164 -0.39952 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.18263 0.00372 0.15164 0.39952 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.18263 0.00372 -0.15164 -0.39952 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.18263 -0.00372 -0.15164 0.39952 + + +=== DISTRIBUTION === + + 1(Si ) 0.0234 2(Si ) 0.1136 3(Si ) 0.1106 4(Si ) 0.0220 + 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2695 0.7305 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56042E-01 ( 1.525eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.08800 -0.29665 + px pz py + 1 Si 1 0.00000 0.00000 0.00000 -0.00000 + s + 2 Si 0 0.05601 0.23666 + px pz py + 2 Si 1 0.00000 -0.00000 0.00000 0.00000 + s + 3 Si 0 0.07766 0.27868 + px pz py + 3 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + s + 4 Si 0 0.04782 -0.21869 + px pz py + 4 Si 1 0.00000 0.00000 -0.00000 0.00000 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.18263 -0.42423 -0.04939 -0.01480 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.18262 0.42423 -0.04939 0.01480 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.18263 0.42423 0.04939 -0.01479 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.18263 -0.42423 0.04939 0.01479 + + +=== DISTRIBUTION === + + 1(Si ) 0.0880 2(Si ) 0.0560 3(Si ) 0.0777 4(Si ) 0.0478 + 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2695 0.7305 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25255E+01 E=-0.25713E-01 ( -0.700eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.17135 0.39017 -0.06042 0.12438 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.17135 -0.39017 -0.06042 -0.12438 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.17135 -0.39017 0.06042 0.12438 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17135 0.39017 0.06042 -0.12438 + s + 5 C 0 0.09466 -0.30767 + px pz py + 5 C 1 0.00000 0.00000 0.00000 0.00000 + s + 6 C 0 0.15174 0.38954 + px pz py + 6 C 1 0.00000 0.00000 0.00000 0.00000 + s + 7 C 0 0.01936 0.13913 + px pz py + 7 C 1 0.00000 -0.00000 -0.00000 0.00000 + s + 8 C 0 0.04884 -0.22100 + px pz py + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 + + +=== DISTRIBUTION === + + 1(Si ) 0.1714 2(Si ) 0.1714 3(Si ) 0.1714 4(Si ) 0.1714 + 5(C ) 0.0947 6(C ) 0.1517 7(C ) 0.0194 8(C ) 0.0488 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3146 0.6854 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25255E+01 E=-0.25714E-01 ( -0.700eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.17135 -0.02780 0.33047 0.24773 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.17135 0.02780 0.33047 -0.24773 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.17135 0.02780 -0.33047 0.24773 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17135 -0.02780 -0.33047 -0.24773 + s + 5 C 0 0.13905 -0.37289 + px pz py + 5 C 1 0.00000 0.00000 0.00000 0.00000 + s + 6 C 0 0.00561 -0.07489 px pz py 6 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 7 C 0 0.09908 -0.31477 + 7 C 0 0.00139 0.03723 px pz py - 7 C 1 0.00000 -0.00000 -0.00000 0.00001 + 7 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 8 C 0 0.00524 -0.07236 + 8 C 0 0.16856 0.41056 + px pz py + 8 C 1 0.00000 0.00000 -0.00000 -0.00000 + + +=== DISTRIBUTION === + + 1(Si ) 0.1714 2(Si ) 0.1713 3(Si ) 0.1713 4(Si ) 0.1713 + 5(C ) 0.1390 6(C ) 0.0056 7(C ) 0.0014 8(C ) 0.1686 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3146 0.6854 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25255E+01 E=-0.25714E-01 ( -0.700eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.17135 0.13546 0.24185 -0.30743 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.17135 -0.13546 0.24185 0.30743 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.17135 -0.13546 -0.24185 -0.30743 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17135 0.13546 -0.24185 0.30743 + s + 5 C 0 0.00224 -0.04734 + px pz py + 5 C 1 0.00000 0.00000 -0.00000 0.00000 + s + 6 C 0 0.07860 -0.28036 + px pz py + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 + s + 7 C 0 0.21521 0.46390 + px pz py + 7 C 1 0.00000 -0.00000 0.00000 0.00000 + s + 8 C 0 0.01855 -0.13620 px pz py 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === - 1(Si ) 0.1713 2(Si ) 0.1713 3(Si ) 0.1713 4(Si ) 0.1714 - 5(C ) 0.2059 6(C ) 0.0044 7(C ) 0.0991 8(C ) 0.0052 + 1(Si ) 0.1714 2(Si ) 0.1714 3(Si ) 0.1714 4(Si ) 0.1714 + 5(C ) 0.0022 6(C ) 0.0786 7(C ) 0.2152 8(C ) 0.0186 == ANGULAR MOMENTUM POPULATIONS === @@ -1261,21 +1253,21 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.15164 -0.38941 + 1 Si 0 0.15164 -0.38942 px pz py - 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + 1 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 2 Si 0 0.15164 -0.38941 + 2 Si 0 0.15164 -0.38942 px pz py - 2 Si 1 0.00000 0.00000 0.00000 0.00000 + 2 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s - 3 Si 0 0.15164 -0.38941 + 3 Si 0 0.15164 -0.38942 px pz py - 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 + 3 Si 1 0.00000 0.00000 0.00000 0.00000 s 4 Si 0 0.15164 -0.38942 px pz py - 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 4 Si 1 0.00000 -0.00000 0.00000 -0.00000 s 5 C 0 0.09836 -0.31362 px pz py @@ -1283,15 +1275,15 @@ NO ATOM L POPULATION s 6 C 0 0.09836 -0.31362 px pz py - 6 C 1 0.00000 -0.00000 0.00000 -0.00000 + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 s 7 C 0 0.09836 -0.31362 px pz py - 7 C 1 0.00000 -0.00000 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 0.00000 -0.00000 s 8 C 0 0.09836 -0.31362 px pz py - 8 C 1 0.00000 0.00000 -0.00000 -0.00000 + 8 C 1 0.00000 -0.00000 0.00000 0.00000 === DISTRIBUTION === @@ -1304,30 +1296,30 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51935 0.35376 1.16559 - 1 Si DOWN 1.51935 0.35376 1.16559 - 2 Si UP 1.51936 0.35376 1.16560 - 2 Si DOWN 1.51936 0.35376 1.16560 - 3 Si UP 1.51936 0.35376 1.16560 - 3 Si DOWN 1.51936 0.35376 1.16560 - 4 Si UP 1.51939 0.35376 1.16563 - 4 Si DOWN 1.51939 0.35376 1.16563 - 5 C UP 2.48064 0.33432 2.14631 - 5 C DOWN 2.48064 0.33432 2.14631 - 6 C UP 2.48064 0.33432 2.14632 - 6 C DOWN 2.48064 0.33432 2.14632 - 7 C UP 2.48064 0.33432 2.14632 - 7 C DOWN 2.48064 0.33432 2.14632 - 8 C UP 2.48064 0.33432 2.14632 - 8 C DOWN 2.48064 0.33432 2.14632 + 1 Si UP 1.51932 0.35377 1.16555 + 1 Si DOWN 1.51932 0.35377 1.16555 + 2 Si UP 1.51933 0.35377 1.16556 + 2 Si DOWN 1.51933 0.35377 1.16556 + 3 Si UP 1.51932 0.35377 1.16556 + 3 Si DOWN 1.51932 0.35377 1.16556 + 4 Si UP 1.51933 0.35377 1.16556 + 4 Si DOWN 1.51933 0.35377 1.16556 + 5 C UP 2.48068 0.33430 2.14637 + 5 C DOWN 2.48068 0.33430 2.14637 + 6 C UP 2.48068 0.33430 2.14637 + 6 C DOWN 2.48068 0.33430 2.14637 + 7 C UP 2.48067 0.33430 2.14637 + 7 C DOWN 2.48067 0.33430 2.14637 + 8 C UP 2.48068 0.33430 2.14637 + 8 C DOWN 2.48068 0.33430 2.14637 @@ -1337,7 +1329,7 @@ NO ATOM SPIN TOTAL s p d f UP 17.20% 82.80% 0.00% 0.00% UP 17.20% 82.80% 0.00% 0.00% TOTAL 17.20% 82.80% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -1346,72 +1338,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -1.713 4.000 2.287 - 2 Si -0.688 4.000 3.313 - 3 Si -1.697 4.000 2.303 - 4 Si -1.659 4.000 2.341 - 5 C -4.691 4.000 -0.691 - 6 C -7.332 4.000 -3.332 - 7 C -7.090 4.000 -3.090 - 8 C -7.066 4.000 -3.066 - Total Q -31.936 32.000 0.064 - - + 1 Si -2.614 4.000 1.386 + 2 Si -2.614 4.000 1.386 + 3 Si -2.614 4.000 1.386 + 4 Si -2.614 4.000 1.386 + 5 C -5.386 4.000 -1.386 + 6 C -5.386 4.000 -1.386 + 7 C -5.386 4.000 -1.386 + 8 C -5.386 4.000 -1.386 + Total Q -32.000 32.000 -0.000 + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -7.785 13.896 -7.824 - 2 Si 4.000 9.688 -17.539 7.164 - 3 Si 4.000 -7.560 13.482 -7.619 - 4 Si 4.000 -6.866 12.236 -7.029 - 5 C 4.000 37.176 -63.242 21.375 - 6 C 4.000 4.051 -1.523 -9.859 - 7 C 4.000 -6.301 14.219 -15.008 - 8 C 4.000 -6.512 14.641 -15.195 + 1 Si 4.000 2.165 -1.348 -3.431 + 2 Si 4.000 2.165 -1.348 -3.431 + 3 Si 4.000 2.165 -1.348 -3.431 + 4 Si 4.000 2.165 -1.348 -3.431 + 5 C 4.000 1.986 -2.291 -5.081 + 6 C 4.000 1.986 -2.291 -5.081 + 7 C 4.000 1.986 -2.291 -5.080 + 8 C 4.000 1.986 -2.291 -5.081 === Electric Field at Atoms === - 1 Si Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) + 1 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) (ion) =( 0.00000 0.00000 0.00000 ) - (electronic) =( -0.00000 -0.00000 0.00000 ) - 2 Si Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) - (ion) =( -0.00000 -0.00000 0.00000 ) - (electronic) =( -0.00000 -0.00000 0.00000 ) - 3 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 2 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) (ion) =( 0.00000 0.00000 0.00000 ) - (electronic) =( -0.00000 0.00000 0.00000 ) - 4 Si Atomic Electric Field =( 0.00000 -0.00000 0.00000 ) - (ion) =( 0.00000 -0.00000 0.00000 ) - (electronic) =( 0.00000 -0.00000 0.00000 ) - 5 C Atomic Electric Field =( 0.00001 -0.00002 -0.00003 ) - (ion) =( 0.00000 0.00000 -0.00000 ) - (electronic) =( 0.00001 -0.00002 -0.00003 ) - 6 C Atomic Electric Field =( 0.00001 0.00003 -0.00000 ) - (ion) =( -0.00000 -0.00000 0.00000 ) - (electronic) =( 0.00001 0.00003 -0.00000 ) - 7 C Atomic Electric Field =( -0.00001 -0.00002 0.00003 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 3 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 4 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 5 C Atomic Electric Field =( -0.00000 -0.00001 -0.00000 ) (ion) =( -0.00000 -0.00000 -0.00000 ) - (electronic) =( -0.00001 -0.00002 0.00003 ) - 8 C Atomic Electric Field =( -0.00001 0.00002 0.00000 ) - (ion) =( 0.00000 -0.00000 -0.00000 ) - (electronic) =( -0.00001 0.00002 0.00000 ) + (electronic) =( -0.00000 -0.00001 -0.00000 ) + 6 C Atomic Electric Field =( 0.00001 0.00001 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00001 0.00001 0.00000 ) + 7 C Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 0.00000 0.00000 ) + 8 C Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) output psi filename:./SiC.stress.movecs @@ -1419,57 +1411,62 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.454619E+01 - main loop : 0.992656E+00 - epilogue : 0.173389E+00 - total : 0.571223E+01 - cputime/step: 0.115425E-01 ( 86 evalulations, 31 linesearches) + prologue : 0.303887E+01 + main loop : 0.140160E+01 + epilogue : 0.114855E+00 + total : 0.455532E+01 + cputime/step: 0.637089E-02 ( 220 evalulations, 52 linesearches) Time spent doing total step percent - total time : 0.571309E+01 0.664313E-01 100.0 % - i/o time : 0.112275E+01 0.130552E-01 19.7 % - FFTs : 0.262940E+00 0.305744E-02 4.6 % - dot products : 0.128993E+00 0.149991E-02 2.3 % - geodesic : 0.175939E+00 0.204580E-02 3.1 % - ffm_dgemm : 0.281163E-01 0.326934E-03 0.5 % - fmf_dgemm : 0.137820E+00 0.160255E-02 2.4 % - m_diagonalize : 0.340530E-02 0.395966E-04 0.1 % - exchange correlation : 0.815651E-01 0.948432E-03 1.4 % - local pseudopotentials : 0.236988E-03 0.275568E-05 0.0 % - non-local pseudopotentials : 0.202941E+00 0.235978E-02 3.6 % - hartree potentials : 0.253835E-02 0.295157E-04 0.0 % - ion-ion interaction : 0.195048E+00 0.226800E-02 3.4 % - structure factors : 0.940732E+00 0.109387E-01 16.5 % - phase factors : 0.250330E-04 0.291081E-06 0.0 % - masking and packing : 0.589550E+00 0.685523E-02 10.3 % - queue fft : 0.270411E+00 0.314431E-02 4.7 % - queue fft (serial) : 0.183568E+00 0.213452E-02 3.2 % - queue fft (message passing): 0.774941E-01 0.901094E-03 1.4 % - - >>> JOB COMPLETED AT Fri May 17 10:59:13 2013 <<< - - Task times cpu: 5.1s wall: 5.7s - + total time : 0.455807E+01 0.207185E-01 100.0 % + i/o time : 0.418777E+00 0.190353E-02 9.2 % + FFTs : 0.298780E+00 0.135809E-02 6.6 % + dot products : 0.183347E+00 0.833396E-03 4.0 % + geodesic : 0.180523E+00 0.820560E-03 4.0 % + ffm_dgemm : 0.110310E-01 0.501410E-04 0.2 % + fmf_dgemm : 0.380835E-01 0.173107E-03 0.8 % + mmm_dgemm : 0.155160E-02 0.705274E-05 0.0 % + m_diagonalize : 0.101665E-01 0.462116E-04 0.2 % + exchange correlation : 0.679730E-01 0.308968E-03 1.5 % + local pseudopotentials : 0.112879E-03 0.513086E-06 0.0 % + non-local pseudopotentials : 0.893242E-01 0.406019E-03 2.0 % + hartree potentials : 0.463240E-02 0.210564E-04 0.1 % + ion-ion interaction : 0.311653E-01 0.141661E-03 0.7 % + structure factors : 0.815146E+00 0.370521E-02 17.9 % + phase factors : 0.757700E-04 0.344409E-06 0.0 % + masking and packing : 0.699100E+00 0.317773E-02 15.3 % + queue fft : 0.855757E+00 0.388981E-02 18.8 % + queue fft (serial) : 0.183472E+00 0.833963E-03 4.0 % + queue fft (message passing): 0.662405E+00 0.301093E-02 14.5 % + non-local psp FFM : 0.568830E-01 0.258559E-03 1.2 % + non-local psp FMF : 0.200920E-01 0.913272E-04 0.4 % + non-local psp FFM A : 0.450486E-02 0.204766E-04 0.1 % + non-local psp FFM B : 0.396241E-01 0.180109E-03 0.9 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:06 2023 <<< + Task times cpu: 4.4s wall: 4.6s + + NWChem Input Module ------------------- - - - + + + Deleted DRIVER restart files - - - + + + NWChem Geometry Optimization ---------------------------- - - - - + + + + testing unit cell optimization - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -1494,7 +1491,7 @@ Time spent doing total step percent ------------------- INCLUDING STRESS !!!!!!!!!!!!!!!! - + Using diagonal initial Hessian The initial hessian @@ -1542,7 +1539,7 @@ Time spent doing total step percent 15 -7.8941 6.8232 -6.8232 -7.8941 0.0000 0.0000 44.2522 -0.0000 16 6.8232 -7.8941 6.8232 -6.8232 -1.9127 0.0000 -0.0000 44.2522 17 -6.8232 6.8232 -7.8941 6.8232 0.0000 -1.9127 -0.0000 0.0000 - 18 -7.8941 -6.8232 6.8232 -7.8941 -0.0000 -0.0000 -0.0000 -0.0000 + 18 -7.8941 -6.8232 6.8232 -7.8941 -0.0000 -0.0000 -0.0000 0.0000 19 -6.8232 -7.8941 -6.8232 6.8232 -1.9127 -0.0000 0.0000 -0.0000 20 -6.8232 -6.8232 -7.8941 6.8232 -0.0000 -0.0000 -0.0000 -0.0000 21 -7.8941 6.8232 6.8232 -7.8941 0.0000 -0.0000 -1.9127 -0.0000 @@ -1566,15 +1563,15 @@ Time spent doing total step percent 13 0.0000 -0.0000 -1.9127 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 14 -1.9127 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -1.9127 0.0000 15 -0.0000 -0.0000 0.0000 -0.0000 -1.9127 -0.0000 0.0000 -1.9127 - 16 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -1.9127 -0.0000 0.0000 + 16 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -1.9127 -0.0000 0.0000 17 44.2522 -0.0000 -0.0000 -1.9127 0.0000 -0.0000 -0.0000 -0.0000 18 -0.0000 44.2522 -0.0000 0.0000 -1.9127 0.0000 -0.0000 -1.9127 - 19 -0.0000 -0.0000 44.2522 -0.0000 0.0000 -1.9127 0.0000 -0.0000 - 20 -1.9127 0.0000 -0.0000 44.2522 -0.0000 0.0000 -1.9127 -0.0000 - 21 0.0000 -1.9127 0.0000 -0.0000 44.2522 -0.0000 -0.0000 -0.0000 - 22 -0.0000 0.0000 -1.9127 0.0000 -0.0000 44.2522 -0.0000 -0.0000 - 23 -0.0000 -0.0000 0.0000 -1.9127 -0.0000 -0.0000 44.2522 0.0000 - 24 -0.0000 -1.9127 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 44.2522 + 19 -0.0000 -0.0000 44.2522 0.0000 0.0000 -1.9127 0.0000 -0.0000 + 20 -1.9127 0.0000 0.0000 44.2522 0.0000 0.0000 -1.9127 -0.0000 + 21 0.0000 -1.9127 0.0000 0.0000 44.2522 -0.0000 -0.0000 -0.0000 + 22 -0.0000 0.0000 -1.9127 0.0000 -0.0000 44.2522 -0.0000 0.0000 + 23 -0.0000 -0.0000 0.0000 -1.9127 -0.0000 -0.0000 44.2522 -0.0000 + 24 -0.0000 -1.9127 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 44.2522 25 26 27 28 29 30 31 32 25 2.2082 0.0000 0.0000 0.0000 0.0083 0.0000 0.0000 0.0000 @@ -1596,13 +1593,13 @@ Time spent doing total step percent -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Si 14.0000 4.13850000 4.13850000 4.13850000 @@ -1613,37 +1610,37 @@ Time spent doing total step percent 6 C 6.0000 2.06925000 2.06925000 6.20775000 7 C 6.0000 2.06925000 6.20775000 2.06925000 8 C 6.0000 6.20775000 2.06925000 2.06925000 - + Lattice Parameters ------------------ - + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - + a1=< 8.277 0.000 0.000 > a2=< 0.000 8.277 0.000 > a3=< 0.000 0.000 8.277 > a= 8.277 b= 8.277 c= 8.277 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 567.0 - + reciprocal lattice vectors in a.u. - + b1=< 0.759 0.000 -0.000 > b2=< -0.000 0.759 -0.000 > b3=< 0.000 0.000 0.759 > - + Atomic Mass ----------- - + Si 27.976930 C 12.000000 - - + + **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -1654,23 +1651,16 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:13 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:06 2023 <<< ================ input data ======================== input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -1686,7 +1676,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -1694,15 +1684,15 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default @@ -1716,14 +1706,14 @@ Time spent doing total step percent alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 567.0 - density cutoff= 18.440 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.440 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.63 and 8 - madelung= 1.76011888 + density cutoff= 18.440 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.440 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.63 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.13464101) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -1734,72 +1724,82 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:13 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:06 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835361564E+02 -0.90803E-09 0.79073E-10 + 10 -0.3835361547E+02 -0.17764E-14 0.86273E-08 + 20 -0.3835361562E+02 -0.83395E-09 0.17830E-07 + - 10 steepest descent iterations performed + 30 -0.3835361563E+02 0.88818E-14 0.50905E-09 + *** energy going up. iteration not terminated + - 10 steepest descent iterations performed + 40 -0.3835361564E+02 -0.46112E-10 0.30851E-09 + - 10 steepest descent iterations performed + 50 -0.3835361564E+02 -0.70219E-11 0.53258E-10 + 60 -0.3835361564E+02 -0.36220E-11 0.22427E-10 + 70 -0.3835361564E+02 -0.32419E-11 0.44726E-11 + 80 -0.3835361564E+02 -0.17621E-11 0.25480E-11 + 90 -0.3835361564E+02 -0.10409E-11 0.18231E-11 + 100 -0.3835361564E+02 -0.19096E-11 0.15934E-11 + - 10 steepest descent iterations performed + 110 -0.3835361564E+02 0.00000E+00 0.11330E-11 + 120 -0.3835361564E+02 0.17764E-14 0.32010E-29 + *** energy going up. iteration not terminated *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:14 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:13 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.3835361564E+02 ( -0.47942E+01/ion) - total orbital energy: 0.4621696315E+01 ( 0.28886E+00/electron) - hartree energy : 0.5074196718E+01 ( 0.31714E+00/electron) - exc-corr energy : -0.1221471021E+02 ( -0.76342E+00/electron) + total orbital energy: 0.4621680809E+01 ( 0.28886E+00/electron) + hartree energy : 0.5074179369E+01 ( 0.31714E+00/electron) + exc-corr energy : -0.1221470439E+02 ( -0.76342E+00/electron) ion-ion energy : -0.4165217770E+02 ( -0.52065E+01/ion) - kinetic (planewave) : 0.2392882918E+02 ( 0.14956E+01/electron) - V_local (planewave) : -0.1609674239E+02 ( -0.10060E+01/electron) - V_nl (planewave) : 0.2606988765E+01 ( 0.16294E+00/electron) - V_Coul (planewave) : 0.1014839344E+02 ( 0.63427E+00/electron) - V_xc. (planewave) : -0.1596577268E+02 ( -0.99786E+00/electron) - Virial Coefficient : -0.8068565629E+00 + kinetic (planewave) : 0.2392881835E+02 ( 0.14956E+01/electron) + V_local (planewave) : -0.1609669528E+02 ( -0.10060E+01/electron) + V_nl (planewave) : 0.2606964010E+01 ( 0.16294E+00/electron) + V_Coul (planewave) : 0.1014835874E+02 ( 0.63427E+00/electron) + V_xc. (planewave) : -0.1596576501E+02 ( -0.99786E+00/electron) + Virial Coefficient : -0.8068571234E+00 orbital energies: - 0.3523733E+00 ( 9.589eV) - 0.3523733E+00 ( 9.589eV) - 0.3523733E+00 ( 9.589eV) - 0.2299270E+00 ( 6.257eV) - 0.2299270E+00 ( 6.257eV) - 0.2299269E+00 ( 6.257eV) - 0.2299266E+00 ( 6.257eV) - 0.2299265E+00 ( 6.257eV) - 0.2299265E+00 ( 6.257eV) - 0.5604661E-01 ( 1.525eV) - 0.5604530E-01 ( 1.525eV) - 0.5604472E-01 ( 1.525eV) - -0.2570619E-01 ( -0.700eV) - -0.2570621E-01 ( -0.700eV) - -0.2570623E-01 ( -0.700eV) - -0.2168501E+00 ( -5.901eV) + 0.3523727E+00 ( 9.589eV) + 0.3523727E+00 ( 9.589eV) + 0.3523726E+00 ( 9.589eV) + 0.2299263E+00 ( 6.257eV) + 0.2299263E+00 ( 6.257eV) + 0.2299263E+00 ( 6.257eV) + 0.2299263E+00 ( 6.257eV) + 0.2299263E+00 ( 6.257eV) + 0.2299262E+00 ( 6.257eV) + 0.5604516E-01 ( 1.525eV) + 0.5604515E-01 ( 1.525eV) + 0.5604512E-01 ( 1.525eV) + -0.2570669E-01 ( -0.700eV) + -0.2570674E-01 ( -0.700eV) + -0.2570677E-01 ( -0.700eV) + -0.2168505E+00 ( -5.901eV) - Total PSPW energy : -0.3835361564E+02 + Total PSPW energy : -0.3835361564E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( 0.0000, -0.0000, -0.0000 ) -spin down ( 0.0000, -0.0000, -0.0000 ) - total ( 0.0000, -0.0000, -0.0000 ) +spin up ( 0.0000, 0.0000, -0.0000 ) +spin down ( 0.0000, 0.0000, -0.0000 ) + total ( 0.0000, 0.0000, -0.0000 ) ionic ( 1.0346, 1.0346, 1.0346 ) -crystal ( -0.0000, -0.0000, -0.0000 ) - - -== Crystal Dipole == - -mu = ( -0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye == Molecular Dipole wrt Center of Mass == @@ -1808,29 +1808,29 @@ mu = ( 33.1080, 33.1080, 33.1080 ) au |mu| = 57.3447 au, 145.7474 Debye -Translation force removed: ( -0.00000 -0.00000 0.00000) +Translation force removed: ( 0.00000 -0.00000 -0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( 0.00000 0.00000 0.00000 ) - 2 Si ( -0.00000 -0.00000 -0.00000 ) - 3 Si ( 0.00000 -0.00000 -0.00000 ) - 4 Si ( -0.00000 0.00000 0.00000 ) - 5 C ( -0.00001 -0.00001 0.00000 ) - 6 C ( -0.00001 0.00001 -0.00002 ) - 7 C ( 0.00001 -0.00001 -0.00000 ) - 8 C ( 0.00000 0.00001 0.00002 ) - C.O.M. ( -0.00000 0.00000 0.00000 ) + 1 Si ( 0.000000 -0.000000 0.000000 ) + 2 Si ( -0.000000 -0.000000 -0.000000 ) + 3 Si ( -0.000000 -0.000000 -0.000000 ) + 4 Si ( -0.000000 0.000000 -0.000000 ) + 5 C ( 0.000000 0.000001 0.000001 ) + 6 C ( -0.000001 -0.000001 -0.000001 ) + 7 C ( 0.000001 -0.000001 -0.000000 ) + 8 C ( -0.000000 0.000001 0.000000 ) + C.O.M. ( -0.000000 -0.000000 0.000000 ) =============================================== - |F| = 0.426908E-04 - |F|/nion = 0.533635E-05 - max|Fatom|= 0.250177E-04 ( 0.001eV/Angstrom) - + |F| = 0.311989E-05 + |F|/nion = 0.389986E-06 + max|Fatom|= 0.184292E-05 ( 0.000eV/Angstrom) + Outputing formatted_stress_filename: ./Si.vpp2 - + Outputing formatted_stress_filename: ./C.vpp2 @@ -1840,43 +1840,43 @@ Translation force removed: ( -0.00000 -0.00000 0.00000) ============= total gradient ============== - S = ( 0.02048 -0.00000 0.00000 ) + S = ( 0.02048 -0.00000 -0.00000 ) ( -0.00000 0.02048 0.00000 ) - ( 0.00000 0.00000 0.02048 ) + ( -0.00000 0.00000 0.02048 ) =================================================== - |S| = 0.35465E-01 + |S| = 0.35470E-01 pressure = 0.205E-01 au - = 0.602E+01 Mbar - = 0.602E+03 GPa + = 0.603E+01 Mbar + = 0.603E+03 GPa = 0.595E+07 atm - + dE/da = 0.02048 dE/db = 0.02048 dE/dc = 0.02048 dE/dalpha = -0.00000 - dE/dbeta = -0.00000 + dE/dbeta = 0.00000 dE/dgamma = 0.00000 - - - - + + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - + + 8 + Si 2.189999 2.189999 2.189999 Si 0.000000 0.000000 2.189999 Si 0.000000 2.189999 0.000000 @@ -1891,8 +1891,8 @@ C -1.095000 1.095000 1.095000 Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -1908,37 +1908,37 @@ C -1.095000 1.095000 1.095000 NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01399 -0.08468 0.06553 -0.05026 + 1 Si 1 0.01399 0.00135 -0.08423 -0.08305 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01399 -0.08464 0.06553 -0.05030 + 2 Si 1 0.01399 0.00134 -0.08423 -0.08305 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01400 -0.08464 0.06562 -0.05026 + 3 Si 1 0.01399 0.00134 -0.08423 -0.08305 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01401 -0.08468 0.06561 -0.05030 + 4 Si 1 0.01399 0.00135 -0.08423 -0.08305 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23600 0.34765 -0.26928 0.20647 + 5 C 1 0.23601 -0.00553 0.34592 0.34105 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23601 0.34766 -0.26928 0.20647 + 6 C 1 0.23601 -0.00553 0.34592 0.34105 s - 7 C 0 0.00000 0.00003 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23600 0.34765 -0.26928 0.20647 + 7 C 1 0.23601 -0.00553 0.34592 0.34105 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23601 0.34765 -0.26928 0.20647 + 8 C 1 0.23601 -0.00553 0.34592 0.34105 === DISTRIBUTION === @@ -1962,35 +1962,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01399 0.00199 -0.07036 -0.09504 + 1 Si 1 0.01399 -0.00001 0.08306 -0.08424 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01400 0.00192 -0.07036 -0.09510 + 2 Si 1 0.01399 -0.00002 0.08306 -0.08424 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01399 0.00192 -0.07039 -0.09504 + 3 Si 1 0.01399 -0.00002 0.08306 -0.08424 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01400 0.00199 -0.07039 -0.09510 + 4 Si 1 0.01399 -0.00001 0.08306 -0.08424 s - 5 C 0 0.00000 0.00003 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23600 -0.00803 0.28899 0.39042 + 5 C 1 0.23601 0.00006 -0.34108 0.34594 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23600 -0.00803 0.28899 0.39042 + 6 C 1 0.23601 0.00006 -0.34108 0.34594 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23600 -0.00803 0.28899 0.39042 + 7 C 1 0.23601 0.00006 -0.34108 0.34594 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23601 -0.00803 0.28899 0.39042 + 8 C 1 0.23601 0.00006 -0.34108 0.34594 === DISTRIBUTION === @@ -2014,35 +2014,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01399 -0.08258 -0.06888 0.04927 + 1 Si 1 0.01399 0.11829 0.00097 0.00093 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01400 -0.08264 -0.06887 0.04929 + 2 Si 1 0.01399 0.11829 0.00097 0.00094 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01400 -0.08264 -0.06886 0.04926 + 3 Si 1 0.01399 0.11829 0.00097 0.00093 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01399 -0.08258 -0.06886 0.04929 + 4 Si 1 0.01399 0.11829 0.00097 0.00094 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23601 0.33923 0.28281 -0.20235 + 5 C 1 0.23601 -0.48577 -0.00397 -0.00384 s - 6 C 0 0.00000 -0.00000 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23600 0.33923 0.28281 -0.20236 + 6 C 1 0.23601 -0.48577 -0.00397 -0.00384 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23601 0.33923 0.28281 -0.20236 + 7 C 1 0.23601 -0.48577 -0.00397 -0.00384 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23600 0.33923 0.28280 -0.20236 + 8 C 1 0.23601 -0.48577 -0.00397 -0.00384 === DISTRIBUTION === @@ -2066,41 +2066,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.20089 -0.05235 0.12041 -0.42854 + 1 Si 1 0.17148 -0.32713 0.03657 -0.25125 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01679 0.04785 -0.12041 -0.00150 + 2 Si 1 0.02946 0.12750 -0.03657 0.10892 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.18595 -0.04785 -0.00464 0.42853 + 3 Si 1 0.08298 -0.12750 -0.05997 0.25125 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.00276 0.05235 0.00463 0.00153 + 4 Si 1 0.12247 0.32713 0.05997 -0.10892 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.14288 0.18992 0.31860 -0.07285 + 5 C 1 0.25635 0.10015 0.49238 0.06229 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.21642 0.32984 -0.31860 0.07828 + 6 C 1 0.27964 0.07188 -0.49238 0.17897 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.15310 -0.32984 -0.19750 0.07284 + 7 C 1 0.01230 -0.07188 0.05708 -0.06229 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.08120 -0.18992 0.19750 -0.07829 + 8 C 1 0.04532 -0.10015 -0.05708 -0.17897 === DISTRIBUTION === - 1(Si ) 0.2009 2(Si ) 0.0168 3(Si ) 0.1859 4(Si ) 0.0028 - 5(C ) 0.1429 6(C ) 0.2164 7(C ) 0.1531 8(C ) 0.0812 + 1(Si ) 0.1715 2(Si ) 0.0295 3(Si ) 0.0830 4(Si ) 0.1225 + 5(C ) 0.2563 6(C ) 0.2796 7(C ) 0.0123 8(C ) 0.0453 == ANGULAR MOMENTUM POPULATIONS === @@ -2118,41 +2118,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17158 -0.08101 -0.38868 -0.11808 + 1 Si 1 0.04151 0.14968 -0.11032 -0.08325 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.18074 -0.17228 0.38866 0.00207 + 2 Si 1 0.14387 0.36138 0.11032 -0.03315 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.04556 0.17228 -0.04403 0.11808 + 3 Si 1 0.16752 -0.36138 0.17319 0.08325 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.00851 0.08101 0.04405 -0.00206 + 4 Si 1 0.05350 -0.14968 -0.17319 0.03315 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.24081 0.33159 0.01745 0.36132 + 5 C 1 0.04499 0.03235 0.15821 -0.13750 s - 6 C 0 0.00000 -0.00000 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.03998 -0.19138 -0.01745 -0.05520 + 6 C 1 0.26732 0.10833 -0.15821 -0.48016 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18350 0.19138 -0.12775 -0.36132 + 7 C 1 0.04018 -0.10833 0.09765 0.13750 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.12932 -0.33159 0.12775 0.05520 + 8 C 1 0.24113 -0.03235 -0.09765 0.48016 === DISTRIBUTION === - 1(Si ) 0.1716 2(Si ) 0.1807 3(Si ) 0.0456 4(Si ) 0.0085 - 5(C ) 0.2408 6(C ) 0.0400 7(C ) 0.1835 8(C ) 0.1293 + 1(Si ) 0.0415 2(Si ) 0.1439 3(Si ) 0.1675 4(Si ) 0.0535 + 5(C ) 0.0450 6(C ) 0.2673 7(C ) 0.0402 8(C ) 0.2411 == ANGULAR MOMENTUM POPULATIONS === @@ -2168,43 +2168,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.16595 -0.39380 0.07450 0.07294 + 1 Si 1 0.10127 -0.03451 -0.30099 -0.09739 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.00582 0.01624 -0.07450 -0.00300 + 2 Si 1 0.14358 -0.19480 0.30099 0.12261 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.04256 -0.01623 -0.19228 -0.07294 + 3 Si 1 0.09637 0.19480 0.22122 0.09739 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.19206 0.39380 0.19228 0.00300 + 4 Si 1 0.06516 0.03451 -0.22122 -0.12261 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.04608 0.02891 0.20189 0.06695 + 5 C 1 0.20864 0.03297 0.03608 0.45415 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.20524 -0.11345 -0.20189 0.38938 + 6 C 1 0.03666 -0.06345 -0.03608 -0.17700 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.10360 0.11344 0.29367 -0.06695 + 7 C 1 0.26309 0.06345 -0.22981 -0.45415 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23869 -0.02891 -0.29367 -0.38938 + 8 C 1 0.08523 -0.03297 0.22981 0.17700 === DISTRIBUTION === - 1(Si ) 0.1659 2(Si ) 0.0058 3(Si ) 0.0426 4(Si ) 0.1921 - 5(C ) 0.0461 6(C ) 0.2052 7(C ) 0.1036 8(C ) 0.2387 + 1(Si ) 0.1013 2(Si ) 0.1436 3(Si ) 0.0964 4(Si ) 0.0652 + 5(C ) 0.2086 6(C ) 0.0367 7(C ) 0.2631 8(C ) 0.0852 == ANGULAR MOMENTUM POPULATIONS === @@ -2220,43 +2220,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.03342 -0.06141 -0.17218 0.00205 + 1 Si 1 0.05579 -0.18335 -0.14059 0.04902 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.19054 0.39072 0.17216 -0.09073 + 2 Si 1 0.16693 0.00160 0.14059 -0.38361 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.16155 -0.39072 0.09425 -0.00205 + 3 Si 1 0.00265 -0.00160 0.01571 -0.04902 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.02088 0.06141 -0.09424 0.09073 + 4 Si 1 0.18102 0.18335 -0.01571 0.38361 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.05874 0.10068 0.21715 -0.03801 + 5 C 1 0.14123 0.27766 -0.14968 0.20428 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.17680 0.00649 -0.21716 -0.36000 + 6 C 1 0.03870 0.12673 0.14968 0.01538 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.10992 -0.00650 0.32929 0.03801 + 7 C 1 0.19707 -0.12673 0.37320 -0.20428 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.24816 -0.10068 -0.32929 0.36000 + 8 C 1 0.21661 -0.27766 -0.37320 -0.01538 === DISTRIBUTION === - 1(Si ) 0.0334 2(Si ) 0.1905 3(Si ) 0.1616 4(Si ) 0.0209 - 5(C ) 0.0587 6(C ) 0.1768 7(C ) 0.1099 8(C ) 0.2482 + 1(Si ) 0.0558 2(Si ) 0.1669 3(Si ) 0.0027 4(Si ) 0.1810 + 5(C ) 0.1412 6(C ) 0.0387 7(C ) 0.1971 8(C ) 0.2166 == ANGULAR MOMENTUM POPULATIONS === @@ -2272,43 +2272,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.00447 0.06300 0.02191 -0.00438 + 1 Si 1 0.08002 0.07885 -0.27127 -0.01446 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.18485 -0.05053 -0.02190 -0.42640 + 2 Si 1 0.07825 0.05041 0.27127 0.04600 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01693 0.05053 -0.11982 0.00438 + 3 Si 1 0.12127 -0.05041 -0.34427 0.01446 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.20014 -0.06300 0.11981 0.42640 + 4 Si 1 0.12686 -0.07885 0.34427 -0.04600 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.21549 0.31949 -0.32363 -0.09317 + 5 C 1 0.13986 0.35291 0.01935 -0.12222 s 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.15130 0.20115 0.32363 0.07811 + 6 C 1 0.15444 -0.39103 -0.01935 -0.03400 s - 7 C 0 0.00000 -0.00000 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.08390 -0.20115 0.18642 0.09317 + 7 C 1 0.17073 0.39103 -0.05372 0.12222 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.14292 -0.31948 -0.18642 -0.07811 + 8 C 1 0.12859 -0.35291 0.05372 0.03400 === DISTRIBUTION === - 1(Si ) 0.0045 2(Si ) 0.1849 3(Si ) 0.0169 4(Si ) 0.2001 - 5(C ) 0.2155 6(C ) 0.1513 7(C ) 0.0839 8(C ) 0.1429 + 1(Si ) 0.0800 2(Si ) 0.0782 3(Si ) 0.1213 4(Si ) 0.1269 + 5(C ) 0.1399 6(C ) 0.1544 7(C ) 0.1707 8(C ) 0.1286 == ANGULAR MOMENTUM POPULATIONS === @@ -2324,43 +2324,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.03330 0.17627 -0.04424 -0.01630 + 1 Si 1 0.15953 0.18098 0.07571 -0.34790 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.03083 0.12548 0.04425 0.11459 + 2 Si 1 0.04751 -0.12589 -0.07571 -0.16101 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.15704 -0.12548 -0.37553 0.01630 + 3 Si 1 0.13878 0.12589 -0.04354 0.34790 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.18522 -0.17627 0.37553 -0.11459 + 4 Si 1 0.06058 -0.18098 0.04354 0.16101 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18642 0.19428 0.04840 -0.38254 + 5 C 1 0.09936 0.28809 -0.07251 -0.10536 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.10067 -0.31307 -0.04840 0.01785 + 6 C 1 0.11367 0.32697 0.07251 0.03878 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.25640 0.31307 -0.10979 0.38254 + 7 C 1 0.20705 -0.32697 -0.29839 0.10536 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.05011 -0.19427 0.10979 -0.01785 + 8 C 1 0.17354 -0.28809 0.29839 -0.03878 === DISTRIBUTION === - 1(Si ) 0.0333 2(Si ) 0.0308 3(Si ) 0.1570 4(Si ) 0.1852 - 5(C ) 0.1864 6(C ) 0.1007 7(C ) 0.2564 8(C ) 0.0501 + 1(Si ) 0.1595 2(Si ) 0.0475 3(Si ) 0.1388 4(Si ) 0.0606 + 5(C ) 0.0994 6(C ) 0.1137 7(C ) 0.2070 8(C ) 0.1735 == ANGULAR MOMENTUM POPULATIONS === @@ -2372,46 +2372,46 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56047E-01 ( 1.525eV) +*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18283E+01 E= 0.56045E-01 ( 1.525eV) NO ATOM L POPULATION s - 1 Si 0 0.19870 0.44576 + 1 Si 0 0.16557 0.40691 px pz py - 1 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s - 2 Si 0 0.02041 -0.14287 + 2 Si 0 0.00004 -0.00665 px pz py 2 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 3 Si 0 0.03955 -0.19887 + 3 Si 0 0.00830 -0.09113 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 4 Si 0 0.01081 -0.10399 + 4 Si 0 0.09556 -0.30913 px pz py - 4 Si 1 0.00000 -0.00000 0.00000 -0.00000 + 4 Si 1 0.00000 -0.00000 0.00000 0.00000 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18263 0.28135 0.24934 0.20324 + 5 C 1 0.18263 0.08049 0.32950 0.25996 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18263 -0.28135 0.24934 -0.20324 + 6 C 1 0.18263 -0.08049 0.32950 -0.25996 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18263 -0.28135 -0.24934 0.20324 + 7 C 1 0.18263 -0.08049 -0.32950 0.25996 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18263 0.28135 -0.24934 -0.20324 + 8 C 1 0.18263 0.08049 -0.32950 -0.25996 === DISTRIBUTION === - 1(Si ) 0.1987 2(Si ) 0.0204 3(Si ) 0.0396 4(Si ) 0.0108 + 1(Si ) 0.1656 2(Si ) 0.0000 3(Si ) 0.0083 4(Si ) 0.0956 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 @@ -2428,42 +2428,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00185 0.04299 + 1 Si 0 0.00030 -0.01732 px pz py - 1 Si 1 0.00000 0.00000 -0.00000 0.00000 + 1 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 2 Si 0 0.11013 -0.33186 + 2 Si 0 0.10592 0.32546 px pz py - 2 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + 2 Si 1 0.00000 0.00000 0.00000 0.00000 s - 3 Si 0 0.14826 0.38504 + 3 Si 0 0.15577 -0.39468 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 s - 4 Si 0 0.00925 -0.09617 + 4 Si 0 0.00749 0.08654 px pz py - 4 Si 1 0.00000 0.00000 0.00000 -0.00000 + 4 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18263 -0.04378 -0.23781 0.35236 + 5 C 1 0.18263 0.05698 0.25366 -0.33917 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18263 0.04378 -0.23781 -0.35236 + 6 C 1 0.18263 -0.05698 0.25366 0.33917 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18263 0.04378 0.23781 0.35236 + 7 C 1 0.18263 -0.05698 -0.25366 -0.33917 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18263 -0.04378 0.23781 -0.35236 + 8 C 1 0.18263 0.05698 -0.25366 0.33917 === DISTRIBUTION === - 1(Si ) 0.0018 2(Si ) 0.1101 3(Si ) 0.1483 4(Si ) 0.0092 + 1(Si ) 0.0003 2(Si ) 0.1059 3(Si ) 0.1558 4(Si ) 0.0075 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 @@ -2480,42 +2480,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00157 0.03956 + 1 Si 0 0.03624 -0.19037 px pz py 1 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 2 Si 0 0.07157 0.26753 + 2 Si 0 0.09614 0.31007 px pz py - 2 Si 1 0.00000 -0.00000 0.00000 0.00000 + 2 Si 1 0.00000 0.00000 0.00000 0.00000 s - 3 Si 0 0.01430 0.11959 + 3 Si 0 0.03804 0.19503 px pz py 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 s - 4 Si 0 0.18205 -0.42667 + 4 Si 0 0.09906 -0.31474 px pz py 4 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18263 -0.31868 0.25280 0.13102 + 5 C 1 0.18263 -0.41582 0.09855 0.00384 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18263 0.31868 0.25280 -0.13102 + 6 C 1 0.18263 0.41582 0.09855 -0.00384 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18263 0.31868 -0.25280 0.13102 + 7 C 1 0.18263 0.41582 -0.09855 0.00384 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18263 -0.31868 -0.25280 -0.13102 + 8 C 1 0.18263 -0.41582 -0.09855 -0.00384 === DISTRIBUTION === - 1(Si ) 0.0016 2(Si ) 0.0716 3(Si ) 0.0143 4(Si ) 0.1820 + 1(Si ) 0.0362 2(Si ) 0.0961 3(Si ) 0.0380 4(Si ) 0.0991 5(C ) 0.1826 6(C ) 0.1826 7(C ) 0.1826 8(C ) 0.1826 @@ -2528,47 +2528,47 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25706E-01 ( -0.700eV) +*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25707E-01 ( -0.700eV) NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17134 0.28555 -0.29716 0.03875 + 1 Si 1 0.17135 0.31738 -0.09884 0.24667 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17135 -0.28555 -0.29716 -0.03875 + 2 Si 1 0.17135 -0.31738 -0.09884 -0.24667 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17135 -0.28555 0.29716 0.03875 + 3 Si 1 0.17135 -0.31738 0.09884 0.24667 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17135 0.28556 0.29716 -0.03875 + 4 Si 1 0.17135 0.31738 0.09884 -0.24667 s - 5 C 0 0.00034 -0.01839 + 5 C 0 0.09934 -0.31518 px pz py - 5 C 1 0.00000 -0.00000 0.00000 -0.00000 + 5 C 1 0.00000 -0.00000 0.00000 0.00000 s - 6 C 0 0.17728 0.42105 + 6 C 0 0.20171 0.44912 px pz py - 6 C 1 0.00000 0.00000 -0.00000 0.00001 + 6 C 1 0.00000 0.00000 0.00000 0.00000 s - 7 C 0 0.00116 -0.03412 + 7 C 0 0.00036 -0.01906 px pz py - 7 C 1 0.00000 -0.00000 0.00000 0.00000 + 7 C 1 0.00000 0.00000 -0.00000 -0.00000 s - 8 C 0 0.13583 -0.36855 + 8 C 0 0.01320 -0.11487 px pz py - 8 C 1 0.00000 0.00000 -0.00000 -0.00001 + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 === DISTRIBUTION === - 1(Si ) 0.1713 2(Si ) 0.1713 3(Si ) 0.1713 4(Si ) 0.1714 - 5(C ) 0.0003 6(C ) 0.1773 7(C ) 0.0012 8(C ) 0.1358 + 1(Si ) 0.1713 2(Si ) 0.1713 3(Si ) 0.1713 4(Si ) 0.1713 + 5(C ) 0.0993 6(C ) 0.2017 7(C ) 0.0004 8(C ) 0.0132 == ANGULAR MOMENTUM POPULATIONS === @@ -2580,39 +2580,39 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25706E-01 ( -0.700eV) +*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25707E-01 ( -0.700eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17134 0.09801 0.04203 -0.39996 + 1 Si 1 0.17135 -0.01111 0.37897 0.16615 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17135 -0.09801 0.04203 0.39997 + 2 Si 1 0.17135 0.01111 0.37897 -0.16615 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17135 -0.09801 -0.04203 -0.39997 + 3 Si 1 0.17135 0.01111 -0.37897 0.16615 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17135 0.09801 -0.04203 0.39997 + 4 Si 1 0.17135 -0.01111 -0.37897 -0.16615 s - 5 C 0 0.03101 0.17610 + 5 C 0 0.13090 -0.36180 px pz py - 5 C 1 0.00000 0.00000 -0.00000 -0.00000 + 5 C 1 0.00000 0.00000 0.00000 0.00000 s - 6 C 0 0.05432 -0.23306 + 6 C 0 0.02302 -0.15171 px pz py - 6 C 1 0.00000 -0.00000 0.00000 -0.00000 + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 s - 7 C 0 0.13386 0.36586 + 7 C 0 0.01868 0.13666 px pz py - 7 C 1 0.00000 -0.00000 0.00001 -0.00000 + 7 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 8 C 0 0.09543 -0.30891 + 8 C 0 0.14202 0.37685 px pz py 8 C 1 0.00000 0.00000 -0.00000 -0.00000 @@ -2620,7 +2620,7 @@ NO ATOM L POPULATION === DISTRIBUTION === 1(Si ) 0.1713 2(Si ) 0.1713 3(Si ) 0.1713 4(Si ) 0.1713 - 5(C ) 0.0310 6(C ) 0.0543 7(C ) 0.1339 8(C ) 0.0954 + 5(C ) 0.1309 6(C ) 0.0230 7(C ) 0.0187 8(C ) 0.1420 == ANGULAR MOMENTUM POPULATIONS === @@ -2632,47 +2632,47 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25706E-01 ( -0.700eV) +*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25254E+01 E=-0.25707E-01 ( -0.700eV) NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17134 0.28319 0.28509 0.09935 + 1 Si 1 0.17135 0.26551 0.13401 -0.28791 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17135 -0.28320 0.28509 -0.09935 + 2 Si 1 0.17135 -0.26551 0.13401 0.28791 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17135 -0.28320 -0.28509 0.09936 + 3 Si 1 0.17135 -0.26551 -0.13401 -0.28791 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17135 0.28320 -0.28509 -0.09936 + 4 Si 1 0.17135 0.26551 -0.13401 0.28791 s - 5 C 0 0.20461 -0.45234 + 5 C 0 0.00572 -0.07561 px pz py - 5 C 1 0.00000 0.00000 0.00001 0.00001 + 5 C 1 0.00000 0.00000 -0.00000 0.00000 s - 6 C 0 0.00436 0.06603 + 6 C 0 0.01123 -0.10598 px pz py - 6 C 1 0.00000 0.00000 -0.00000 0.00000 + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 s - 7 C 0 0.10094 0.31771 + 7 C 0 0.21692 0.46574 px pz py - 7 C 1 0.00000 0.00000 0.00000 -0.00001 + 7 C 1 0.00000 -0.00000 0.00000 0.00000 s - 8 C 0 0.00471 0.06860 + 8 C 0 0.08074 -0.28415 px pz py - 8 C 1 0.00000 -0.00000 -0.00000 0.00000 + 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === - 1(Si ) 0.1713 2(Si ) 0.1713 3(Si ) 0.1713 4(Si ) 0.1714 - 5(C ) 0.2046 6(C ) 0.0044 7(C ) 0.1009 8(C ) 0.0047 + 1(Si ) 0.1713 2(Si ) 0.1713 3(Si ) 0.1713 4(Si ) 0.1713 + 5(C ) 0.0057 6(C ) 0.0112 7(C ) 0.2169 8(C ) 0.0807 == ANGULAR MOMENTUM POPULATIONS === @@ -2690,19 +2690,19 @@ NO ATOM L POPULATION s 1 Si 0 0.15164 -0.38941 px pz py - 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + 1 Si 1 0.00000 -0.00000 -0.00000 0.00000 s 2 Si 0 0.15164 -0.38941 px pz py - 2 Si 1 0.00000 0.00000 0.00000 0.00000 + 2 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s 3 Si 0 0.15164 -0.38941 px pz py - 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 + 3 Si 1 0.00000 -0.00000 0.00000 0.00000 s - 4 Si 0 0.15164 -0.38942 + 4 Si 0 0.15164 -0.38941 px pz py - 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 4 Si 1 0.00000 -0.00000 0.00000 -0.00000 s 5 C 0 0.09836 -0.31362 px pz py @@ -2710,15 +2710,15 @@ NO ATOM L POPULATION s 6 C 0 0.09836 -0.31362 px pz py - 6 C 1 0.00000 -0.00000 0.00000 -0.00000 + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 s 7 C 0 0.09836 -0.31362 px pz py - 7 C 1 0.00000 -0.00000 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 -0.00000 -0.00000 s 8 C 0 0.09836 -0.31362 px pz py - 8 C 1 0.00000 0.00000 -0.00000 -0.00000 + 8 C 1 0.00000 -0.00000 0.00000 0.00000 === DISTRIBUTION === @@ -2731,30 +2731,30 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51936 0.35376 1.16560 - 1 Si DOWN 1.51936 0.35376 1.16560 + 1 Si UP 1.51936 0.35375 1.16561 + 1 Si DOWN 1.51936 0.35375 1.16561 2 Si UP 1.51936 0.35375 1.16561 2 Si DOWN 1.51936 0.35375 1.16561 3 Si UP 1.51936 0.35375 1.16561 3 Si DOWN 1.51936 0.35375 1.16561 - 4 Si UP 1.51938 0.35375 1.16563 - 4 Si DOWN 1.51938 0.35375 1.16563 - 5 C UP 2.48063 0.33432 2.14632 - 5 C DOWN 2.48063 0.33432 2.14632 - 6 C UP 2.48064 0.33432 2.14632 - 6 C DOWN 2.48064 0.33432 2.14632 - 7 C UP 2.48064 0.33432 2.14632 - 7 C DOWN 2.48064 0.33432 2.14632 - 8 C UP 2.48064 0.33432 2.14632 - 8 C DOWN 2.48064 0.33432 2.14632 + 4 Si UP 1.51936 0.35375 1.16561 + 4 Si DOWN 1.51936 0.35375 1.16561 + 5 C UP 2.48064 0.33431 2.14632 + 5 C DOWN 2.48064 0.33431 2.14632 + 6 C UP 2.48064 0.33431 2.14632 + 6 C DOWN 2.48064 0.33431 2.14632 + 7 C UP 2.48064 0.33431 2.14632 + 7 C DOWN 2.48064 0.33431 2.14632 + 8 C UP 2.48064 0.33431 2.14632 + 8 C DOWN 2.48064 0.33431 2.14632 @@ -2764,7 +2764,7 @@ NO ATOM SPIN TOTAL s p d f UP 17.20% 82.80% 0.00% 0.00% UP 17.20% 82.80% 0.00% 0.00% TOTAL 17.20% 82.80% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -2773,72 +2773,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -1.720 4.000 2.280 - 2 Si -0.703 4.000 3.297 - 3 Si -1.708 4.000 2.292 - 4 Si -1.671 4.000 2.329 - 5 C -4.730 4.000 -0.730 - 6 C -7.277 4.000 -3.277 - 7 C -7.141 4.000 -3.141 - 8 C -7.090 4.000 -3.090 - Total Q -32.040 32.000 -0.040 - - + 1 Si -2.614 4.000 1.386 + 2 Si -2.614 4.000 1.386 + 3 Si -2.614 4.000 1.386 + 4 Si -2.614 4.000 1.386 + 5 C -5.386 4.000 -1.386 + 6 C -5.386 4.000 -1.386 + 7 C -5.386 4.000 -1.386 + 8 C -5.386 4.000 -1.386 + Total Q -32.000 32.000 -0.000 + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -7.823 13.977 -7.873 - 2 Si 4.000 9.651 -17.461 7.107 - 3 Si 4.000 -7.594 13.563 -7.676 - 4 Si 4.000 -6.902 12.314 -7.084 - 5 C 4.000 37.082 -63.102 21.289 - 6 C 4.000 4.012 -1.344 -9.945 - 7 C 4.000 -6.375 14.359 -15.125 - 8 C 4.000 -6.559 14.773 -15.305 + 1 Si 4.000 2.165 -1.348 -3.430 + 2 Si 4.000 2.165 -1.348 -3.430 + 3 Si 4.000 2.165 -1.348 -3.430 + 4 Si 4.000 2.165 -1.348 -3.430 + 5 C 4.000 1.986 -2.292 -5.081 + 6 C 4.000 1.986 -2.292 -5.081 + 7 C 4.000 1.986 -2.292 -5.081 + 8 C 4.000 1.986 -2.292 -5.081 === Electric Field at Atoms === - 1 Si Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) + 1 Si Atomic Electric Field =( -0.00000 0.00000 -0.00000 ) (ion) =( 0.00000 0.00000 0.00000 ) - (electronic) =( -0.00000 -0.00000 0.00000 ) - 2 Si Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) - (ion) =( -0.00000 -0.00000 0.00000 ) - (electronic) =( -0.00000 -0.00000 0.00000 ) + (electronic) =( -0.00000 0.00000 -0.00000 ) + 2 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) 3 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) (ion) =( 0.00000 0.00000 0.00000 ) (electronic) =( -0.00000 0.00000 0.00000 ) - 4 Si Atomic Electric Field =( 0.00000 -0.00000 0.00000 ) - (ion) =( 0.00000 -0.00000 0.00000 ) - (electronic) =( 0.00000 -0.00000 0.00000 ) - 5 C Atomic Electric Field =( 0.00001 -0.00002 -0.00003 ) - (ion) =( 0.00000 0.00000 -0.00000 ) - (electronic) =( 0.00001 -0.00002 -0.00003 ) - 6 C Atomic Electric Field =( 0.00001 0.00002 -0.00000 ) - (ion) =( -0.00000 -0.00000 0.00000 ) - (electronic) =( 0.00001 0.00002 -0.00000 ) - 7 C Atomic Electric Field =( -0.00001 -0.00002 0.00003 ) + 4 Si Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( -0.00000 -0.00000 0.00000 ) + 5 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) (ion) =( -0.00000 -0.00000 -0.00000 ) - (electronic) =( -0.00001 -0.00002 0.00003 ) - 8 C Atomic Electric Field =( -0.00001 0.00002 0.00000 ) - (ion) =( 0.00000 -0.00000 -0.00000 ) - (electronic) =( -0.00001 0.00002 0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) + 6 C Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 7 C Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 0.00000 0.00000 ) + 8 C Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) output psi filename:./SiC.stress.movecs @@ -2846,46 +2846,51 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.194632E+00 - main loop : 0.769806E+00 - epilogue : 0.979121E-01 - total : 0.106235E+01 - cputime/step: 0.641505E-01 ( 12 evalulations, 5 linesearches) + prologue : 0.250701E-01 + main loop : 0.738329E+01 + epilogue : 0.836701E-01 + total : 0.749203E+01 + cputime/step: 0.104284E-01 ( 708 evalulations, 112 linesearches) Time spent doing total step percent - total time : 0.106828E+01 0.890233E-01 100.0 % - i/o time : 0.243528E-01 0.202940E-02 2.3 % - FFTs : 0.327967E-02 0.273306E-03 0.3 % - dot products : 0.304114E-01 0.253428E-02 2.8 % - geodesic : 0.212488E-01 0.177073E-02 2.0 % - ffm_dgemm : 0.278999E-02 0.232499E-03 0.3 % - fmf_dgemm : 0.174555E-01 0.145463E-02 1.6 % - m_diagonalize : 0.526662E-03 0.438885E-04 0.0 % - exchange correlation : 0.813627E-02 0.678023E-03 0.8 % - local pseudopotentials : 0.721931E-03 0.601610E-04 0.1 % - non-local pseudopotentials : 0.418673E-01 0.348894E-02 3.9 % - hartree potentials : 0.352849E-03 0.294041E-04 0.0 % - ion-ion interaction : 0.243201E+00 0.202668E-01 22.8 % - structure factors : 0.245162E-01 0.204301E-02 2.3 % - phase factors : 0.231266E-04 0.192722E-05 0.0 % - masking and packing : 0.184983E-01 0.154152E-02 1.7 % - queue fft : 0.422124E-01 0.351770E-02 4.0 % - queue fft (serial) : 0.228902E-01 0.190752E-02 2.1 % - queue fft (message passing): 0.181976E-01 0.151646E-02 1.7 % - - >>> JOB COMPLETED AT Fri May 17 10:59:14 2013 <<< + total time : 0.749414E+01 0.105850E-01 100.0 % + i/o time : 0.312771E-01 0.441766E-04 0.4 % + FFTs : 0.416300E+00 0.587995E-03 5.6 % + dot products : 0.788455E+00 0.111364E-02 10.5 % + geodesic : 0.724904E+00 0.102388E-02 9.7 % + ffm_dgemm : 0.520437E-01 0.735081E-04 0.7 % + fmf_dgemm : 0.146182E+00 0.206472E-03 2.0 % + mmm_dgemm : 0.773852E-02 0.109301E-04 0.1 % + m_diagonalize : 0.982767E-02 0.138809E-04 0.1 % + exchange correlation : 0.228516E+00 0.322763E-03 3.0 % + local pseudopotentials : 0.510404E-03 0.720910E-06 0.0 % + non-local pseudopotentials : 0.464803E+00 0.656501E-03 6.2 % + hartree potentials : 0.348199E-01 0.491807E-04 0.5 % + ion-ion interaction : 0.130741E+00 0.184663E-03 1.7 % + structure factors : 0.407556E-01 0.575644E-04 0.5 % + phase factors : 0.572920E-04 0.809209E-07 0.0 % + masking and packing : 0.105430E+01 0.148913E-02 14.1 % + queue fft : 0.458044E+01 0.646955E-02 61.1 % + queue fft (serial) : 0.646239E+00 0.912768E-03 8.6 % + queue fft (message passing): 0.389530E+01 0.550183E-02 52.0 % + non-local psp FFM : 0.333343E+00 0.470823E-03 4.4 % + non-local psp FMF : 0.692027E-01 0.977439E-04 0.9 % + non-local psp FFM A : 0.140190E-01 0.198008E-04 0.2 % + non-local psp FFM B : 0.166135E+00 0.234654E-03 2.2 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:13 2023 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -38.35361564 0.0D+00 0.02048 0.00617 0.00000 0.00000 7.3 +@ 0 -38.35361564 0.0D+00 0.02048 0.00617 0.00000 0.00000 14.3 **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -2896,13 +2901,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:14 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:13 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -2916,18 +2923,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -2943,7 +2943,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -2951,36 +2951,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default - lattice: a1=< 8.268 0.000 -0.000 > + lattice: a1=< 8.268 0.000 0.000 > a2=< 0.000 8.268 -0.000 > - a3=< -0.000 -0.000 8.268 > - reciprocal: b1=< 0.760 -0.000 0.000 > + a3=< 0.000 -0.000 8.268 > + reciprocal: b1=< 0.760 -0.000 -0.000 > b2=< -0.000 0.760 0.000 > - b3=< 0.000 0.000 0.760 > + b3=< -0.000 0.000 0.760 > lattice: a= 8.268 b= 8.268 c= 8.268 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 565.2 - density cutoff= 18.440 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.440 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.63 and 8 - madelung= 1.76011888 + density cutoff= 18.440 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.440 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.63 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.12893065) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -2991,125 +2991,131 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:15 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:13 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835415681E+02 -0.13666E-06 0.56453E-05 - 20 -0.3835415700E+02 -0.21948E-08 0.17530E-08 - 30 -0.3835415700E+02 -0.53966E-09 0.83662E-11 + 10 -0.3835415647E+02 -0.24018E-06 0.58870E-05 + 20 -0.3835415688E+02 -0.26805E-11 0.14488E-07 + 30 -0.3835415691E+02 -0.30779E-08 0.10929E-08 + - 10 steepest descent iterations performed + 40 -0.3835415702E+02 0.00000E+00 0.71479E-09 + 50 -0.3835415708E+02 -0.83309E-10 0.26355E-08 + - 10 steepest descent iterations performed + 60 -0.3835415708E+02 0.35527E-14 0.15991E-10 + *** energy going up. iteration not terminated + - 10 steepest descent iterations performed + 70 -0.3835415708E+02 -0.58726E-11 0.26543E-10 + - 10 steepest descent iterations performed + 80 -0.3835415708E+02 -0.54001E-12 0.31156E-11 + 90 -0.3835415708E+02 -0.94857E-12 0.20190E-13 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:15 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:18 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835415700E+02 ( -0.47943E+01/ion) - total orbital energy: 0.4660178753E+01 ( 0.29126E+00/electron) - hartree energy : 0.5069884850E+01 ( 0.31687E+00/electron) - exc-corr energy : -0.1222430188E+02 ( -0.76402E+00/electron) - ion-ion energy : -0.4169854460E+02 ( -0.52123E+01/ion) + total energy : -0.3835415708E+02 ( -0.47943E+01/ion) + total orbital energy: 0.4660192583E+01 ( 0.29126E+00/electron) + hartree energy : 0.5069892979E+01 ( 0.31687E+00/electron) + exc-corr energy : -0.1222430618E+02 ( -0.76402E+00/electron) + ion-ion energy : -0.4169855174E+02 ( -0.52123E+01/ion) - kinetic (planewave) : 0.2396340905E+02 ( 0.14977E+01/electron) - V_local (planewave) : -0.1607030549E+02 ( -0.10044E+01/electron) - V_nl (planewave) : 0.2605701070E+01 ( 0.16286E+00/electron) - V_Coul (planewave) : 0.1013976970E+02 ( 0.63374E+00/electron) - V_xc. (planewave) : -0.1597839558E+02 ( -0.99865E+00/electron) - Virial Coefficient : -0.8055293909E+00 + kinetic (planewave) : 0.2396342070E+02 ( 0.14977E+01/electron) + V_local (planewave) : -0.1607031667E+02 ( -0.10044E+01/electron) + V_nl (planewave) : 0.2605703834E+01 ( 0.16286E+00/electron) + V_Coul (planewave) : 0.1013978596E+02 ( 0.63374E+00/electron) + V_xc. (planewave) : -0.1597840124E+02 ( -0.99865E+00/electron) + Virial Coefficient : -0.8055289084E+00 orbital energies: - 0.3538536E+00 ( 9.629eV) - 0.3538535E+00 ( 9.629eV) - 0.3538535E+00 ( 9.629eV) - 0.2311801E+00 ( 6.291eV) + 0.3538541E+00 ( 9.629eV) + 0.3538541E+00 ( 9.629eV) + 0.3538541E+00 ( 9.629eV) + 0.2311798E+00 ( 6.291eV) 0.2311798E+00 ( 6.291eV) 0.2311797E+00 ( 6.291eV) - 0.2311789E+00 ( 6.291eV) - 0.2311787E+00 ( 6.291eV) - 0.2311784E+00 ( 6.291eV) - 0.5716111E-01 ( 1.555eV) - 0.5716108E-01 ( 1.555eV) - 0.5716092E-01 ( 1.555eV) - -0.2457578E-01 ( -0.669eV) - -0.2457578E-01 ( -0.669eV) - -0.2457578E-01 ( -0.669eV) - -0.2163026E+00 ( -5.886eV) + 0.2311797E+00 ( 6.291eV) + 0.2311796E+00 ( 6.291eV) + 0.2311796E+00 ( 6.291eV) + 0.5716139E-01 ( 1.555eV) + 0.5716138E-01 ( 1.555eV) + 0.5716136E-01 ( 1.555eV) + -0.2457530E-01 ( -0.669eV) + -0.2457532E-01 ( -0.669eV) + -0.2457533E-01 ( -0.669eV) + -0.2163024E+00 ( -5.886eV) - Total PSPW energy : -0.3835415700E+02 + Total PSPW energy : -0.3835415708E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( -0.0000, -0.0000, -0.0000 ) -spin down ( -0.0000, -0.0000, -0.0000 ) - total ( -0.0000, -0.0000, -0.0000 ) -ionic ( -0.0000, -0.0000, 0.0000 ) -crystal ( -0.0000, -0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( -0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0001 Debye +spin up ( -0.0000, 0.0000, -0.0000 ) +spin down ( -0.0000, 0.0000, -0.0000 ) + total ( -0.0000, 0.0000, -0.0000 ) +ionic ( 0.0000, 0.0000, -0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0001 Debye - atomic orbitals are not correctly formatted:Si.aorb - +mu = ( 0.0000, -0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si -2.187564 -2.187562 -2.187562 -Si -0.000001 -0.000010 2.187562 -Si 0.000001 2.187562 -0.000000 -Si 2.187564 0.000010 0.000000 -C -1.093792 -1.093791 -1.093775 -C 1.093774 1.093789 -1.093802 -C 1.093795 -1.093793 1.093777 -C -1.093777 1.093794 1.093801 + + 8 + +Si -2.187563 2.187563 -2.187562 +Si -0.000000 -0.000000 2.187562 +Si 0.000000 -2.187563 -0.000000 +Si 2.187563 0.000000 0.000000 +C -1.093781 -1.093780 -1.093781 +C 1.093780 1.093780 -1.093782 +C 1.093783 -1.093783 1.093782 +C -1.093782 1.093783 1.093782 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -3127,35 +3133,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01391 -0.08123 0.06933 -0.05010 + 1 Si 1 0.01392 0.00262 -0.10277 -0.05787 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01391 -0.08119 0.06934 -0.05012 + 2 Si 1 0.01392 0.00262 -0.10277 -0.05787 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01392 -0.08119 0.06940 -0.05010 + 3 Si 1 0.01392 0.00262 -0.10277 -0.05787 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01393 -0.08123 0.06940 -0.05013 + 4 Si 1 0.01392 0.00262 -0.10277 -0.05787 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23609 0.33447 -0.28569 0.20639 + 5 C 1 0.23608 -0.01079 0.42328 0.23833 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23608 0.33446 -0.28569 0.20639 + 6 C 1 0.23608 -0.01079 0.42328 0.23833 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23608 0.33447 -0.28569 0.20639 + 7 C 1 0.23608 -0.01079 0.42328 0.23833 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23608 0.33447 -0.28569 0.20639 + 8 C 1 0.23608 -0.01079 0.42328 0.23833 === DISTRIBUTION === @@ -3177,37 +3183,37 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01391 -0.00671 0.06372 0.09902 + 1 Si 1 0.01392 -0.00404 -0.05792 0.10269 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01392 -0.00666 0.06372 0.09908 + 2 Si 1 0.01392 -0.00403 -0.05792 0.10269 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01391 -0.00666 0.06374 0.09903 + 3 Si 1 0.01392 -0.00403 -0.05792 0.10269 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01392 -0.00671 0.06374 0.09908 + 4 Si 1 0.01392 -0.00404 -0.05792 0.10269 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23608 0.02753 -0.26248 -0.40795 + 5 C 1 0.23608 0.01662 0.23857 -0.42295 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23608 0.02754 -0.26248 -0.40795 + 6 C 1 0.23608 0.01662 0.23857 -0.42296 s - 7 C 0 0.00000 -0.00000 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23609 0.02754 -0.26249 -0.40796 + 7 C 1 0.23608 0.01662 0.23857 -0.42295 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23608 0.02752 -0.26249 -0.40795 + 8 C 1 0.23608 0.01662 0.23857 -0.42296 === DISTRIBUTION === @@ -3231,35 +3237,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01391 -0.08528 -0.07103 0.03993 + 1 Si 1 0.01392 -0.11787 -0.00030 -0.00480 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01392 -0.08533 -0.07103 0.03995 + 2 Si 1 0.01392 -0.11787 -0.00030 -0.00480 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01392 -0.08534 -0.07101 0.03994 + 3 Si 1 0.01392 -0.11787 -0.00030 -0.00480 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01391 -0.08529 -0.07102 0.03995 + 4 Si 1 0.01392 -0.11787 -0.00030 -0.00481 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23608 0.35136 0.29252 -0.16450 + 5 C 1 0.23608 0.48548 0.00124 0.01978 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23609 0.35137 0.29252 -0.16450 + 6 C 1 0.23608 0.48548 0.00124 0.01978 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23608 0.35136 0.29251 -0.16450 + 7 C 1 0.23608 0.48548 0.00124 0.01978 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23608 0.35136 0.29252 -0.16449 + 8 C 1 0.23608 0.48548 0.00124 0.01978 === DISTRIBUTION === @@ -3283,41 +3289,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.07261 0.24123 0.11994 0.00552 + 1 Si 1 0.03869 -0.15394 0.08518 -0.08798 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.04106 0.16231 -0.11994 -0.01821 + 2 Si 1 0.17047 0.30312 -0.08518 -0.26709 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.13020 -0.16231 0.32222 -0.00552 + 3 Si 1 0.10082 -0.30312 -0.03469 0.08799 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.16235 -0.24123 -0.32222 0.01821 + 4 Si 1 0.09624 0.15394 0.03469 0.26709 s - 5 C 0 0.00000 -0.00000 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.08605 -0.25962 -0.06205 -0.12166 + 5 C 1 0.08858 0.18412 0.16802 -0.16264 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.21357 0.27496 0.06205 -0.36622 + 6 C 1 0.08865 0.24516 -0.16802 -0.01772 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.09152 -0.27496 -0.03336 0.12166 + 7 C 1 0.23444 -0.24516 0.38456 0.16264 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.20263 0.25962 0.03336 0.36622 + 8 C 1 0.18210 -0.18412 -0.38456 0.01772 === DISTRIBUTION === - 1(Si ) 0.0726 2(Si ) 0.0411 3(Si ) 0.1302 4(Si ) 0.1624 - 5(C ) 0.0861 6(C ) 0.2136 7(C ) 0.0915 8(C ) 0.2026 + 1(Si ) 0.0387 2(Si ) 0.1705 3(Si ) 0.1008 4(Si ) 0.0962 + 5(C ) 0.0886 6(C ) 0.0886 7(C ) 0.2344 8(C ) 0.1821 == ANGULAR MOMENTUM POPULATIONS === @@ -3335,41 +3341,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.06604 -0.12117 0.22653 -0.00659 + 1 Si 1 0.17470 0.30043 0.09591 0.27431 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.16322 0.31530 -0.22653 -0.11176 + 2 Si 1 0.03447 0.11447 -0.09591 -0.11030 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.12463 -0.31530 -0.15864 0.00659 + 3 Si 1 0.09149 -0.11447 0.05604 -0.27431 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.05234 0.12117 0.15864 0.11176 + 4 Si 1 0.10556 -0.30043 -0.05604 0.11030 s - 5 C 0 0.00000 -0.00000 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.16367 0.03050 0.20027 -0.35019 + 5 C 1 0.23102 -0.19100 -0.34491 -0.27490 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.06612 0.11258 -0.20027 0.11548 + 6 C 1 0.17042 -0.00729 0.34491 -0.22671 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.24251 -0.11258 0.32742 0.35019 + 7 C 1 0.09005 0.00729 0.12009 0.27490 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.12147 -0.03050 -0.32742 -0.11548 + 8 C 1 0.10230 0.19100 -0.12009 0.22671 === DISTRIBUTION === - 1(Si ) 0.0660 2(Si ) 0.1632 3(Si ) 0.1246 4(Si ) 0.0523 - 5(C ) 0.1637 6(C ) 0.0661 7(C ) 0.2425 8(C ) 0.1215 + 1(Si ) 0.1747 2(Si ) 0.0345 3(Si ) 0.0915 4(Si ) 0.1056 + 5(C ) 0.2310 6(C ) 0.1704 7(C ) 0.0900 8(C ) 0.1023 == ANGULAR MOMENTUM POPULATIONS === @@ -3387,41 +3393,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.00832 0.01568 -0.08983 0.00060 + 1 Si 1 0.07638 -0.05650 0.25424 0.09249 s - 2 Si 0 0.00000 -0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.20189 -0.06786 0.08983 -0.43499 + 2 Si 1 0.07762 -0.01206 -0.25424 0.11329 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.00558 0.06786 0.03129 -0.00059 + 3 Si 1 0.12245 0.01206 -0.33727 -0.09249 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.19044 -0.01568 -0.03129 0.43498 + 4 Si 1 0.12978 0.05650 0.33727 -0.11329 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.19824 0.29797 -0.31381 0.10477 + 5 C 1 0.10699 -0.07420 0.03944 -0.31612 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.15183 0.22720 0.31381 -0.04168 + 6 C 1 0.19125 -0.17458 -0.03944 0.39901 s - 7 C 0 0.00000 -0.00000 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.10789 -0.22720 0.21281 -0.10476 + 7 C 1 0.13062 0.17459 0.01429 0.31612 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.13582 -0.29798 -0.21281 0.04167 + 8 C 1 0.16492 0.07420 -0.01429 -0.39901 === DISTRIBUTION === - 1(Si ) 0.0083 2(Si ) 0.2019 3(Si ) 0.0056 4(Si ) 0.1904 - 5(C ) 0.1982 6(C ) 0.1518 7(C ) 0.1079 8(C ) 0.1358 + 1(Si ) 0.0764 2(Si ) 0.0776 3(Si ) 0.1224 4(Si ) 0.1298 + 5(C ) 0.1070 6(C ) 0.1912 7(C ) 0.1306 8(C ) 0.1649 == ANGULAR MOMENTUM POPULATIONS === @@ -3439,41 +3445,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.19106 0.12963 0.04091 0.41543 + 1 Si 1 0.11444 0.04296 0.29623 -0.15762 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.00243 -0.02675 -0.04091 -0.00668 + 2 Si 1 0.12391 0.07357 -0.29623 0.17536 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.18459 0.02674 -0.10630 -0.41542 + 3 Si 1 0.08277 -0.07357 0.22915 0.15762 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.02815 -0.12963 0.10629 0.00668 + 4 Si 1 0.08511 -0.04296 -0.22915 -0.17536 s - 5 C 0 0.00000 -0.00000 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18822 -0.20756 -0.34969 -0.15118 + 5 C 1 0.16842 -0.32832 0.21979 -0.11098 s 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.20515 -0.28661 0.34969 0.02679 + 6 C 1 0.14337 0.30687 -0.21979 -0.02989 s - 7 C 0 0.00000 -0.00000 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.13080 0.28661 0.16063 0.15118 + 7 C 1 0.13990 -0.30687 -0.18278 0.11098 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.06960 0.20756 -0.16063 -0.02679 + 8 C 1 0.14210 0.32832 0.18278 0.02989 === DISTRIBUTION === - 1(Si ) 0.1911 2(Si ) 0.0024 3(Si ) 0.1846 4(Si ) 0.0281 - 5(C ) 0.1882 6(C ) 0.2051 7(C ) 0.1308 8(C ) 0.0696 + 1(Si ) 0.1144 2(Si ) 0.1239 3(Si ) 0.0828 4(Si ) 0.0851 + 5(C ) 0.1684 6(C ) 0.1434 7(C ) 0.1399 8(C ) 0.1421 == ANGULAR MOMENTUM POPULATIONS === @@ -3491,41 +3497,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.14102 0.29074 0.16580 -0.17028 + 1 Si 1 0.10067 -0.21266 0.15704 0.17545 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.04369 -0.12574 -0.16578 -0.01979 + 2 Si 1 0.10295 -0.22725 -0.15704 -0.16324 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.09071 0.12574 -0.21424 0.17028 + 3 Si 1 0.10658 0.22725 0.15541 -0.17545 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.13082 -0.29074 0.21423 0.01979 + 4 Si 1 0.09603 0.21266 -0.15541 0.16324 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.15519 0.14418 -0.16079 -0.32947 + 5 C 1 0.15432 -0.19626 -0.21356 0.26495 s 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.05008 0.08561 0.16079 0.12998 + 6 C 1 0.14979 0.18150 0.21356 0.26691 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23335 -0.08561 -0.34274 0.32947 + 7 C 1 0.14152 -0.18150 0.19592 -0.26495 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.15515 -0.14418 0.34274 -0.12998 + 8 C 1 0.14814 0.19626 -0.19592 -0.26691 === DISTRIBUTION === - 1(Si ) 0.1410 2(Si ) 0.0437 3(Si ) 0.0907 4(Si ) 0.1308 - 5(C ) 0.1552 6(C ) 0.0501 7(C ) 0.2333 8(C ) 0.1552 + 1(Si ) 0.1007 2(Si ) 0.1030 3(Si ) 0.1066 4(Si ) 0.0960 + 5(C ) 0.1543 6(C ) 0.1498 7(C ) 0.1415 8(C ) 0.1481 == ANGULAR MOMENTUM POPULATIONS === @@ -3541,43 +3547,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.13031 -0.16929 0.31652 0.03829 + 1 Si 1 0.10445 -0.19722 -0.09804 0.23653 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.15704 -0.23711 -0.31651 -0.02534 + 2 Si 1 0.09992 0.20231 0.09804 0.22221 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.07363 0.23711 0.12627 -0.03829 + 3 Si 1 0.10523 -0.20231 0.09140 -0.23653 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.04524 0.16928 -0.12627 0.02534 + 4 Si 1 0.09663 0.19722 -0.09140 -0.22221 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.09928 -0.27549 -0.07946 0.13066 + 5 C 1 0.14133 -0.27330 0.23286 0.11144 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.20391 0.25984 0.07946 0.36067 + 6 C 1 0.14719 -0.28132 -0.23286 -0.11760 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.08459 -0.25983 -0.00253 -0.13066 + 7 C 1 0.15414 0.28132 0.25017 -0.11144 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.20599 0.27549 0.00253 -0.36067 + 8 C 1 0.15110 0.27330 -0.25017 0.11760 === DISTRIBUTION === - 1(Si ) 0.1303 2(Si ) 0.1570 3(Si ) 0.0736 4(Si ) 0.0452 - 5(C ) 0.0993 6(C ) 0.2039 7(C ) 0.0846 8(C ) 0.2060 + 1(Si ) 0.1045 2(Si ) 0.0999 3(Si ) 0.1052 4(Si ) 0.0966 + 5(C ) 0.1413 6(C ) 0.1472 7(C ) 0.1541 8(C ) 0.1511 == ANGULAR MOMENTUM POPULATIONS === @@ -3593,42 +3599,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00005 -0.00695 + 1 Si 0 0.01581 0.12572 px pz py - 1 Si 1 0.00000 -0.00000 0.00000 -0.00001 + 1 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 2 Si 0 0.14816 0.38491 + 2 Si 0 0.12951 0.35987 px pz py - 2 Si 1 0.00000 -0.00000 -0.00000 0.00001 + 2 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 3 Si 0 0.00107 -0.03275 + 3 Si 0 0.03673 -0.19166 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00001 + 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 s - 4 Si 0 0.11917 -0.34521 + 4 Si 0 0.08640 -0.29394 px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 0.00001 + 4 Si 1 0.00000 -0.00000 -0.00000 0.00000 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18289 -0.29067 0.31197 -0.03277 + 5 C 1 0.18289 -0.13884 0.40081 -0.05442 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18289 0.29067 0.31197 0.03277 + 6 C 1 0.18289 0.13884 0.40081 0.05442 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18289 0.29067 -0.31197 -0.03277 + 7 C 1 0.18289 0.13884 -0.40081 -0.05442 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18289 -0.29067 -0.31197 0.03277 + 8 C 1 0.18289 -0.13884 -0.40081 0.05442 === DISTRIBUTION === - 1(Si ) 0.0000 2(Si ) 0.1482 3(Si ) 0.0011 4(Si ) 0.1192 + 1(Si ) 0.0158 2(Si ) 0.1295 3(Si ) 0.0367 4(Si ) 0.0864 5(C ) 0.1829 6(C ) 0.1829 7(C ) 0.1829 8(C ) 0.1829 @@ -3645,42 +3651,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00094 0.03071 + 1 Si 0 0.07004 -0.26465 px pz py - 1 Si 1 0.00000 0.00000 -0.00000 0.00000 + 1 Si 1 0.00000 0.00000 0.00000 0.00000 s - 2 Si 0 0.03603 -0.18982 + 2 Si 0 0.04360 0.20880 px pz py - 2 Si 1 0.00000 -0.00000 -0.00000 0.00001 + 2 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 3 Si 0 0.16837 0.41033 + 3 Si 0 0.06195 -0.24889 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 + 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 4 Si 0 0.06310 -0.25121 + 4 Si 0 0.09286 0.30473 px pz py - 4 Si 1 0.00000 0.00000 0.00000 -0.00001 + 4 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18289 -0.18200 -0.13134 0.36403 + 5 C 1 0.18289 0.03309 -0.04609 -0.42387 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18289 0.18200 -0.13134 -0.36402 + 6 C 1 0.18289 -0.03309 -0.04609 0.42387 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18289 0.18200 0.13134 0.36403 + 7 C 1 0.18289 -0.03309 0.04609 -0.42387 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18289 -0.18200 0.13134 -0.36402 + 8 C 1 0.18289 0.03309 0.04609 0.42387 === DISTRIBUTION === - 1(Si ) 0.0009 2(Si ) 0.0360 3(Si ) 0.1684 4(Si ) 0.0631 + 1(Si ) 0.0700 2(Si ) 0.0436 3(Si ) 0.0619 4(Si ) 0.0929 5(C ) 0.1829 6(C ) 0.1829 7(C ) 0.1829 8(C ) 0.1829 @@ -3697,42 +3703,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.20034 -0.44760 + 1 Si 0 0.11549 0.33984 px pz py - 1 Si 1 0.00000 -0.00000 0.00000 0.00000 + 1 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 2 Si 0 0.01714 0.13094 + 2 Si 0 0.02823 -0.16801 px pz py - 2 Si 1 0.00000 -0.00000 0.00000 -0.00001 + 2 Si 1 0.00000 0.00000 -0.00000 -0.00000 s - 3 Si 0 0.03190 0.17859 + 3 Si 0 0.10266 -0.32040 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 0.00000 + 3 Si 1 0.00000 0.00000 0.00000 0.00000 s - 4 Si 0 0.01906 0.13806 + 4 Si 0 0.02207 0.14857 px pz py - 4 Si 1 0.00000 0.00000 -0.00000 0.00000 + 4 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18289 -0.25549 -0.26137 -0.22204 + 5 C 1 0.18289 0.40313 0.14183 0.01604 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18289 0.25549 -0.26137 0.22204 + 6 C 1 0.18289 -0.40313 0.14183 -0.01604 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18289 0.25549 0.26137 -0.22204 + 7 C 1 0.18289 -0.40313 -0.14183 0.01604 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18289 -0.25549 0.26137 0.22204 + 8 C 1 0.18289 0.40313 -0.14183 -0.01604 === DISTRIBUTION === - 1(Si ) 0.2003 2(Si ) 0.0171 3(Si ) 0.0319 4(Si ) 0.0191 + 1(Si ) 0.1155 2(Si ) 0.0282 3(Si ) 0.1027 4(Si ) 0.0221 5(C ) 0.1829 6(C ) 0.1829 7(C ) 0.1829 8(C ) 0.1829 @@ -3745,47 +3751,47 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25283E+01 E=-0.24576E-01 ( -0.669eV) +*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25283E+01 E=-0.24575E-01 ( -0.669eV) NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17152 -0.30926 0.26296 0.08205 + 1 Si 1 0.17152 0.31511 0.15035 -0.22275 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17152 0.30926 0.26296 -0.08205 + 2 Si 1 0.17152 -0.31511 0.15035 0.22275 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17152 0.30926 -0.26296 0.08205 + 3 Si 1 0.17152 -0.31511 -0.15035 -0.22275 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17152 -0.30926 -0.26296 -0.08205 + 4 Si 1 0.17152 0.31511 -0.15035 0.22275 s - 5 C 0 0.00058 -0.02418 + 5 C 0 0.02696 -0.16418 px pz py - 5 C 1 0.00000 -0.00000 -0.00000 0.00000 + 5 C 1 0.00000 0.00000 -0.00000 0.00000 s - 6 C 0 0.10994 -0.33156 + 6 C 0 0.00154 -0.03922 px pz py - 6 C 1 0.00000 0.00000 0.00001 -0.00000 + 6 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 7 C 0 0.00754 -0.08682 + 7 C 0 0.21672 0.46553 px pz py - 7 C 1 0.00000 -0.00000 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 -0.00000 -0.00000 s - 8 C 0 0.19587 0.44257 + 8 C 0 0.06871 -0.26213 px pz py - 8 C 1 0.00000 0.00000 0.00001 0.00000 + 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === 1(Si ) 0.1715 2(Si ) 0.1715 3(Si ) 0.1715 4(Si ) 0.1715 - 5(C ) 0.0006 6(C ) 0.1099 7(C ) 0.0075 8(C ) 0.1959 + 5(C ) 0.0270 6(C ) 0.0015 7(C ) 0.2167 8(C ) 0.0687 == ANGULAR MOMENTUM POPULATIONS === @@ -3797,91 +3803,91 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25283E+01 E=-0.24576E-01 ( -0.669eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.17152 0.09727 -0.01117 0.40241 - s - 2 Si 0 0.00000 0.00000 - px pz py - 2 Si 1 0.17152 -0.09727 -0.01117 -0.40241 - s - 3 Si 0 0.00000 -0.00000 - px pz py - 3 Si 1 0.17152 -0.09727 0.01117 0.40241 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.17152 0.09727 0.01117 -0.40241 - s - 5 C 0 0.10919 -0.33045 - px pz py - 5 C 1 0.00000 -0.00000 0.00001 0.00001 - s - 6 C 0 0.11941 0.34555 - px pz py - 6 C 1 0.00000 0.00000 0.00000 0.00001 - s - 7 C 0 0.04578 -0.21396 - px pz py - 7 C 1 0.00000 0.00000 -0.00001 0.00000 - s - 8 C 0 0.03954 0.19885 - px pz py - 8 C 1 0.00000 -0.00000 -0.00000 0.00001 - - -=== DISTRIBUTION === - - 1(Si ) 0.1715 2(Si ) 0.1715 3(Si ) 0.1715 4(Si ) 0.1715 - 5(C ) 0.1092 6(C ) 0.1194 7(C ) 0.0458 8(C ) 0.0395 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.3139 0.6861 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25283E+01 E=-0.24576E-01 ( -0.669eV) +*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25283E+01 E=-0.24575E-01 ( -0.669eV) NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17152 -0.25772 -0.31976 0.05342 + 1 Si 1 0.17152 -0.04443 -0.30940 -0.27169 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17152 0.25772 -0.31976 -0.05342 + 2 Si 1 0.17152 0.04443 -0.30940 0.27169 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17152 0.25772 0.31976 0.05342 + 3 Si 1 0.17152 0.04443 0.30940 -0.27169 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17152 -0.25772 0.31976 -0.05342 + 4 Si 1 0.17152 -0.04443 0.30940 0.27169 s - 5 C 0 0.12566 0.35449 + 5 C 0 0.17904 0.42313 px pz py - 5 C 1 0.00000 -0.00000 0.00000 -0.00000 + 5 C 1 0.00000 -0.00000 0.00000 0.00000 s - 6 C 0 0.00610 0.07810 + 6 C 0 0.00002 -0.00455 px pz py 6 C 1 0.00000 0.00000 -0.00000 0.00000 s - 7 C 0 0.18213 -0.42676 + 7 C 0 0.00309 -0.05556 px pz py - 7 C 1 0.00000 -0.00000 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 0.00000 -0.00000 s - 8 C 0 0.00003 -0.00583 + 8 C 0 0.13178 -0.36302 + px pz py + 8 C 1 0.00000 -0.00000 0.00000 0.00000 + + +=== DISTRIBUTION === + + 1(Si ) 0.1715 2(Si ) 0.1715 3(Si ) 0.1715 4(Si ) 0.1715 + 5(C ) 0.1790 6(C ) 0.0000 7(C ) 0.0031 8(C ) 0.1318 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3139 0.6861 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25283E+01 E=-0.24575E-01 ( -0.669eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.17152 0.26504 -0.23062 0.21928 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.17152 -0.26504 -0.23062 -0.21928 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.17152 -0.26504 0.23062 0.21928 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17152 0.26504 0.23062 -0.21928 + s + 5 C 0 0.02945 -0.17161 + px pz py + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 + s + 6 C 0 0.23389 0.48362 + px pz py + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 + s + 7 C 0 0.01564 -0.12505 + px pz py + 7 C 1 0.00000 0.00000 -0.00000 -0.00000 + s + 8 C 0 0.03495 -0.18696 px pz py 8 C 1 0.00000 -0.00000 -0.00000 0.00000 @@ -3889,7 +3895,7 @@ NO ATOM L POPULATION === DISTRIBUTION === 1(Si ) 0.1715 2(Si ) 0.1715 3(Si ) 0.1715 4(Si ) 0.1715 - 5(C ) 0.1257 6(C ) 0.0061 7(C ) 0.1821 8(C ) 0.0000 + 5(C ) 0.0295 6(C ) 0.2339 7(C ) 0.0156 8(C ) 0.0350 == ANGULAR MOMENTUM POPULATIONS === @@ -3905,9 +3911,9 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.15166 -0.38944 + 1 Si 0 0.15167 -0.38944 px pz py - 1 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s 2 Si 0 0.15167 -0.38944 px pz py @@ -3915,27 +3921,27 @@ NO ATOM L POPULATION s 3 Si 0 0.15167 -0.38944 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 s 4 Si 0 0.15167 -0.38944 px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 s 5 C 0 0.09833 -0.31358 px pz py - 5 C 1 0.00000 0.00000 0.00000 0.00000 + 5 C 1 0.00000 -0.00000 -0.00000 -0.00000 s 6 C 0 0.09833 -0.31358 px pz py - 6 C 1 0.00000 -0.00000 0.00000 -0.00000 + 6 C 1 0.00000 0.00000 -0.00000 0.00000 s 7 C 0 0.09833 -0.31358 px pz py - 7 C 1 0.00000 -0.00000 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 0.00000 -0.00000 s 8 C 0 0.09833 -0.31358 px pz py - 8 C 1 0.00000 0.00000 -0.00000 -0.00000 + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 === DISTRIBUTION === @@ -3948,30 +3954,30 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f 1 Si UP 1.51864 0.35300 1.16564 1 Si DOWN 1.51864 0.35300 1.16564 - 2 Si UP 1.51865 0.35300 1.16565 - 2 Si DOWN 1.51865 0.35300 1.16565 - 3 Si UP 1.51865 0.35300 1.16565 - 3 Si DOWN 1.51865 0.35300 1.16565 - 4 Si UP 1.51865 0.35300 1.16565 - 4 Si DOWN 1.51865 0.35300 1.16565 - 5 C UP 2.48135 0.33378 2.14757 - 5 C DOWN 2.48135 0.33378 2.14757 - 6 C UP 2.48135 0.33378 2.14757 - 6 C DOWN 2.48135 0.33378 2.14757 - 7 C UP 2.48135 0.33378 2.14757 - 7 C DOWN 2.48135 0.33378 2.14757 - 8 C UP 2.48135 0.33378 2.14757 - 8 C DOWN 2.48135 0.33378 2.14757 + 2 Si UP 1.51864 0.35300 1.16564 + 2 Si DOWN 1.51864 0.35300 1.16564 + 3 Si UP 1.51864 0.35300 1.16564 + 3 Si DOWN 1.51864 0.35300 1.16564 + 4 Si UP 1.51864 0.35300 1.16564 + 4 Si DOWN 1.51864 0.35300 1.16564 + 5 C UP 2.48136 0.33378 2.14758 + 5 C DOWN 2.48136 0.33378 2.14758 + 6 C UP 2.48136 0.33378 2.14758 + 6 C DOWN 2.48136 0.33378 2.14758 + 7 C UP 2.48136 0.33378 2.14758 + 7 C DOWN 2.48136 0.33378 2.14758 + 8 C UP 2.48136 0.33378 2.14758 + 8 C DOWN 2.48136 0.33378 2.14758 @@ -3981,7 +3987,7 @@ NO ATOM SPIN TOTAL s p d f UP 17.17% 82.83% 0.00% 0.00% UP 17.17% 82.83% 0.00% 0.00% TOTAL 17.17% 82.83% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -3990,72 +3996,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -2.657 4.000 1.343 - 2 Si -2.657 4.000 1.343 - 3 Si -2.661 4.000 1.339 - 4 Si -2.669 4.000 1.331 - 5 C -5.354 4.000 -1.354 - 6 C -5.334 4.000 -1.334 - 7 C -5.335 4.000 -1.335 - 8 C -5.334 4.000 -1.334 - Total Q -32.000 32.000 0.000 - - + 1 Si -2.611 4.000 1.389 + 2 Si -2.611 4.000 1.389 + 3 Si -2.611 4.000 1.389 + 4 Si -2.611 4.000 1.389 + 5 C -5.389 4.000 -1.389 + 6 C -5.389 4.000 -1.389 + 7 C -5.389 4.000 -1.389 + 8 C -5.389 4.000 -1.389 + Total Q -32.000 32.000 -0.000 + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -1.347 4.586 -5.896 - 2 Si 4.000 -1.346 4.582 -5.894 - 3 Si 4.000 -1.415 4.707 -5.953 - 4 Si 4.000 -1.556 4.961 -6.075 - 5 C 4.000 -1.406 3.346 -7.294 - 6 C 4.000 -1.113 2.805 -7.026 - 7 C 4.000 -1.128 2.831 -7.038 - 8 C 4.000 -1.123 2.824 -7.035 + 1 Si 4.000 2.164 -1.350 -3.424 + 2 Si 4.000 2.164 -1.350 -3.424 + 3 Si 4.000 2.164 -1.350 -3.424 + 4 Si 4.000 2.164 -1.350 -3.424 + 5 C 4.000 1.986 -2.296 -5.079 + 6 C 4.000 1.986 -2.296 -5.079 + 7 C 4.000 1.986 -2.296 -5.079 + 8 C 4.000 1.986 -2.296 -5.079 === Electric Field at Atoms === 1 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) - (ion) =( 0.00000 0.00000 0.00000 ) + (ion) =( 0.00000 -0.00000 0.00000 ) (electronic) =( -0.00000 -0.00000 -0.00000 ) 2 Si Atomic Electric Field =( 0.00000 0.00000 0.00000 ) - (ion) =( -0.00000 -0.00001 -0.00000 ) - (electronic) =( 0.00000 0.00001 0.00000 ) - 3 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) - (ion) =( 0.00000 -0.00000 -0.00000 ) - (electronic) =( -0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 3 Si Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) + (ion) =( 0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 0.00000 ) 4 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) - (ion) =( -0.00000 0.00001 0.00000 ) - (electronic) =( 0.00000 -0.00001 -0.00000 ) - 5 C Atomic Electric Field =( -0.00000 -0.00002 -0.00002 ) - (ion) =( 0.00000 0.00001 0.00000 ) - (electronic) =( -0.00000 -0.00002 -0.00002 ) - 6 C Atomic Electric Field =( 0.00001 0.00002 -0.00001 ) - (ion) =( -0.00000 -0.00001 0.00001 ) - (electronic) =( 0.00001 0.00003 -0.00002 ) - 7 C Atomic Electric Field =( 0.00000 -0.00002 0.00002 ) - (ion) =( -0.00000 0.00001 -0.00000 ) - (electronic) =( 0.00000 -0.00002 0.00002 ) - 8 C Atomic Electric Field =( -0.00001 0.00002 0.00001 ) - (ion) =( 0.00000 -0.00001 -0.00001 ) - (electronic) =( -0.00001 0.00002 0.00002 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 5 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) + 6 C Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 7 C Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( -0.00000 0.00000 0.00000 ) + 8 C Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 0.00000 ) output psi filename:./SiC.stress.movecs @@ -4063,90 +4069,95 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.497653E+00 - main loop : 0.621738E+00 - epilogue : 0.300486E+00 - total : 0.141988E+01 - cputime/step: 0.124348E-01 ( 50 evalulations, 22 linesearches) + prologue : 0.193969E+00 + main loop : 0.467649E+01 + epilogue : 0.164033E+00 + total : 0.503449E+01 + cputime/step: 0.885698E-02 ( 528 evalulations, 82 linesearches) Time spent doing total step percent - total time : 0.142282E+01 0.284564E-01 100.0 % - i/o time : 0.383605E+00 0.767210E-02 27.0 % - FFTs : 0.157506E-01 0.315012E-03 1.1 % - dot products : 0.606472E-01 0.121294E-02 4.3 % - geodesic : 0.120372E+00 0.240744E-02 8.5 % - ffm_dgemm : 0.141085E-01 0.282170E-03 1.0 % - fmf_dgemm : 0.955182E-01 0.191036E-02 6.7 % - m_diagonalize : 0.228689E-02 0.457378E-04 0.2 % - exchange correlation : 0.379124E-01 0.758247E-03 2.7 % - local pseudopotentials : 0.929832E-04 0.185966E-05 0.0 % - non-local pseudopotentials : 0.108327E+00 0.216654E-02 7.6 % - hartree potentials : 0.147052E-02 0.294105E-04 0.1 % - ion-ion interaction : 0.132195E+00 0.264390E-02 9.3 % - structure factors : 0.260576E-01 0.521152E-03 1.8 % - phase factors : 0.181198E-04 0.362396E-06 0.0 % - masking and packing : 0.320459E-01 0.640919E-03 2.3 % - queue fft : 0.158786E+00 0.317572E-02 11.2 % - queue fft (serial) : 0.109522E+00 0.219044E-02 7.7 % - queue fft (message passing): 0.441207E-01 0.882414E-03 3.1 % - - >>> JOB COMPLETED AT Fri May 17 10:59:16 2013 <<< + total time : 0.504512E+01 0.955514E-02 100.0 % + i/o time : 0.193146E+00 0.365807E-03 3.8 % + FFTs : 0.270621E+00 0.512539E-03 5.4 % + dot products : 0.465323E+00 0.881294E-03 9.2 % + geodesic : 0.502676E+00 0.952038E-03 10.0 % + ffm_dgemm : 0.188944E-01 0.357849E-04 0.4 % + fmf_dgemm : 0.110333E+00 0.208965E-03 2.2 % + mmm_dgemm : 0.429069E-02 0.812631E-05 0.1 % + m_diagonalize : 0.134453E-01 0.254646E-04 0.3 % + exchange correlation : 0.184393E+00 0.349230E-03 3.7 % + local pseudopotentials : 0.501370E-04 0.949564E-07 0.0 % + non-local pseudopotentials : 0.343627E+00 0.650809E-03 6.8 % + hartree potentials : 0.124692E-01 0.236158E-04 0.2 % + ion-ion interaction : 0.576717E-01 0.109227E-03 1.1 % + structure factors : 0.339591E-01 0.643164E-04 0.7 % + phase factors : 0.173180E-04 0.327992E-07 0.0 % + masking and packing : 0.797887E+00 0.151115E-02 15.8 % + queue fft : 0.293304E+01 0.555500E-02 58.1 % + queue fft (serial) : 0.475966E+00 0.901451E-03 9.4 % + queue fft (message passing): 0.242148E+01 0.458614E-02 48.0 % + non-local psp FFM : 0.254448E+00 0.481909E-03 5.0 % + non-local psp FMF : 0.618237E-01 0.117090E-03 1.2 % + non-local psp FFM A : 0.161881E-01 0.306592E-04 0.3 % + non-local psp FFM B : 0.111363E+00 0.210914E-03 2.2 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:18 2023 <<< Line search: step= 1.00 grad=-5.7D-04 hess= 2.4D-05 energy= -38.354157 mode=restrict - new step= 4.00 predicted energy= -38.355493 + new step= 4.00 predicted energy= -38.355492 -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 4.12009422 4.12010522 4.12010321 - 2 Si 14.0000 8.24018114 8.24011062 4.12008192 - 3 Si 14.0000 0.00000393 4.12007952 8.24018463 - 4 Si 14.0000 4.12009094 0.00007463 0.00000096 - 5 C 6.0000 6.18006200 6.18007381 6.18018832 - 6 C 6.0000 2.05998752 2.06010272 6.17998435 - 7 C 6.0000 2.06014304 6.18005779 2.06000858 - 8 C 6.0000 6.18017747 2.06013432 2.06019031 - + 1 Si 14.0000 4.12009125 4.12008949 4.12009764 + 2 Si 14.0000 8.24017971 8.24017637 4.12008186 + 3 Si 14.0000 0.00000068 4.12008954 8.24017740 + 4 Si 14.0000 4.12008905 0.00000332 0.00000176 + 5 C 6.0000 6.18013793 6.18014533 6.18013951 + 6 C 6.0000 2.06003550 2.06003519 6.18012959 + 7 C 6.0000 2.06005551 6.18012305 2.06004301 + 8 C 6.0000 6.18013226 2.06005517 2.06004654 + Lattice Parameters ------------------ - + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 8.240 0.000 -0.000 > + + a1=< 8.240 0.000 0.000 > a2=< 0.000 8.240 -0.000 > - a3=< -0.000 -0.000 8.240 > + a3=< 0.000 -0.000 8.240 > a= 8.240 b= 8.240 c= 8.240 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 559.5 - + reciprocal lattice vectors in a.u. - - b1=< 0.763 -0.000 0.000 > + + b1=< 0.763 -0.000 -0.000 > b2=< -0.000 0.763 0.000 > - b3=< 0.000 0.000 0.763 > - + b3=< -0.000 0.000 0.763 > + Atomic Mass ----------- - + Si 27.976930 C 12.000000 - - + + **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -4157,13 +4168,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:16 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:18 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -4177,18 +4190,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -4204,7 +4210,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -4212,36 +4218,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default - lattice: a1=< 8.240 0.000 -0.000 > + lattice: a1=< 8.240 0.000 0.000 > a2=< 0.000 8.240 -0.000 > - a3=< -0.000 -0.000 8.240 > - reciprocal: b1=< 0.763 -0.000 0.000 > + a3=< 0.000 -0.000 8.240 > + reciprocal: b1=< 0.763 -0.000 -0.000 > b2=< -0.000 0.763 0.000 > - b3=< 0.000 0.000 0.763 > + b3=< -0.000 0.000 0.763 > lattice: a= 8.240 b= 8.240 c= 8.240 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 559.5 - density cutoff= 18.605 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.605 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.62 and 8 - madelung= 1.76011888 + density cutoff= 18.605 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.605 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.62 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.11179954) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -4252,107 +4258,121 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:16 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:18 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835548721E+02 -0.12319E-05 0.51170E-04 - 20 -0.3835548891E+02 -0.19774E-07 0.15616E-07 - 30 -0.3835548893E+02 -0.62147E-09 0.14249E-09 + 10 -0.3835548631E+02 -0.16022E-05 0.51989E-04 + 20 -0.3835548894E+02 -0.52156E-07 0.57158E-07 + 30 -0.3835548900E+02 -0.35527E-14 0.27707E-08 + 40 -0.3835548911E+02 -0.15099E-08 0.16933E-08 + - 10 steepest descent iterations performed + 50 -0.3835548916E+02 -0.71054E-14 0.17024E-08 + 60 -0.3835548916E+02 -0.14853E-09 0.72645E-09 + - 10 steepest descent iterations performed + 70 -0.3835548917E+02 0.35527E-14 0.21433E-09 + *** energy going up. iteration not terminated + - 10 steepest descent iterations performed + 80 -0.3835548917E+02 0.00000E+00 0.79496E-11 + 90 -0.3835548917E+02 -0.41833E-10 0.32303E-09 + - 10 steepest descent iterations performed + 100 -0.3835548917E+02 -0.52189E-11 0.84528E-10 + 110 -0.3835548917E+02 -0.11486E-10 0.14720E-10 + - 10 steepest descent iterations performed + 120 -0.3835548917E+02 -0.14211E-13 0.51400E-11 + 130 -0.3835548917E+02 -0.26716E-11 0.68563E-11 + - 10 steepest descent iterations performed + 140 -0.3835548917E+02 -0.34639E-12 0.19066E-11 + 150 -0.3835548917E+02 -0.42100E-12 0.12688E-13 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:17 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:25 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835548893E+02 ( -0.47944E+01/ion) - total orbital energy: 0.4776511680E+01 ( 0.29853E+00/electron) - hartree energy : 0.5056973963E+01 ( 0.31606E+00/electron) - exc-corr energy : -0.1225324183E+02 ( -0.76583E+00/electron) - ion-ion energy : -0.4183826675E+02 ( -0.52298E+01/ion) + total energy : -0.3835548917E+02 ( -0.47944E+01/ion) + total orbital energy: 0.4776540531E+01 ( 0.29853E+00/electron) + hartree energy : 0.5056976725E+01 ( 0.31606E+00/electron) + exc-corr energy : -0.1225324957E+02 ( -0.76583E+00/electron) + ion-ion energy : -0.4183829553E+02 ( -0.52298E+01/ion) - kinetic (planewave) : 0.2406789606E+02 ( 0.15042E+01/electron) - V_local (planewave) : -0.1599094481E+02 ( -0.99943E+00/electron) - V_nl (planewave) : 0.2602094429E+01 ( 0.16263E+00/electron) - V_Coul (planewave) : 0.1011394793E+02 ( 0.63212E+00/electron) - V_xc. (planewave) : -0.1601648193E+02 ( -0.10010E+01/electron) - Virial Coefficient : -0.8015401235E+00 + kinetic (planewave) : 0.2406791849E+02 ( 0.15042E+01/electron) + V_local (planewave) : -0.1599093361E+02 ( -0.99943E+00/electron) + V_nl (planewave) : 0.2602094321E+01 ( 0.16263E+00/electron) + V_Coul (planewave) : 0.1011395345E+02 ( 0.63212E+00/electron) + V_xc. (planewave) : -0.1601649212E+02 ( -0.10010E+01/electron) + Virial Coefficient : -0.8015391097E+00 orbital energies: - 0.3583266E+00 ( 9.751eV) - 0.3583266E+00 ( 9.751eV) - 0.3583266E+00 ( 9.751eV) - 0.2349713E+00 ( 6.394eV) - 0.2349703E+00 ( 6.394eV) - 0.2349699E+00 ( 6.394eV) - 0.2349664E+00 ( 6.394eV) - 0.2349657E+00 ( 6.394eV) - 0.2349648E+00 ( 6.394eV) - 0.6053117E-01 ( 1.647eV) - 0.6052983E-01 ( 1.647eV) - 0.6052727E-01 ( 1.647eV) - -0.2115844E-01 ( -0.576eV) - -0.2115845E-01 ( -0.576eV) - -0.2115846E-01 ( -0.576eV) - -0.2146454E+00 ( -5.841eV) + 0.3583278E+00 ( 9.751eV) + 0.3583277E+00 ( 9.751eV) + 0.3583277E+00 ( 9.751eV) + 0.2349693E+00 ( 6.394eV) + 0.2349692E+00 ( 6.394eV) + 0.2349690E+00 ( 6.394eV) + 0.2349690E+00 ( 6.394eV) + 0.2349688E+00 ( 6.394eV) + 0.2349686E+00 ( 6.394eV) + 0.6053022E-01 ( 1.647eV) + 0.6053021E-01 ( 1.647eV) + 0.6053019E-01 ( 1.647eV) + -0.2115754E-01 ( -0.576eV) + -0.2115756E-01 ( -0.576eV) + -0.2115759E-01 ( -0.576eV) + -0.2146449E+00 ( -5.841eV) - Total PSPW energy : -0.3835548893E+02 + Total PSPW energy : -0.3835548917E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( -0.0000, -0.0000, -0.0000 ) -spin down ( -0.0000, -0.0000, -0.0000 ) - total ( -0.0000, -0.0000, -0.0000 ) -ionic ( -0.0000, -0.0000, 0.0000 ) -crystal ( -0.0000, -0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0001 au, 0.0002 Debye +spin up ( -0.0000, 0.0000, -0.0000 ) +spin down ( -0.0000, 0.0000, -0.0000 ) + total ( -0.0000, 0.0000, -0.0000 ) +ionic ( 0.0000, 0.0000, -0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0001 au, 0.0002 Debye +mu = ( 0.0000, -0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0001 Debye -Translation force removed: ( 0.00000 0.00000 -0.00000) +Translation force removed: ( -0.00000 0.00000 -0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00000 -0.00000 -0.00000 ) - 2 Si ( 0.00000 0.00001 0.00000 ) - 3 Si ( -0.00000 0.00000 0.00000 ) - 4 Si ( 0.00000 -0.00001 -0.00000 ) - 5 C ( 0.00002 0.00003 -0.00001 ) - 6 C ( 0.00001 -0.00002 0.00005 ) - 7 C ( -0.00003 0.00003 0.00001 ) - 8 C ( -0.00001 -0.00003 -0.00005 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) + 1 Si ( -0.000000 0.000000 -0.000001 ) + 2 Si ( 0.000000 0.000000 0.000001 ) + 3 Si ( -0.000000 0.000000 0.000000 ) + 4 Si ( 0.000000 -0.000000 -0.000000 ) + 5 C ( -0.000001 -0.000002 -0.000001 ) + 6 C ( 0.000002 0.000002 0.000001 ) + 7 C ( -0.000002 0.000003 0.000000 ) + 8 C ( 0.000001 -0.000002 -0.000000 ) + C.O.M. ( -0.000000 -0.000000 0.000000 ) =============================================== - |F| = 0.101017E-03 - |F|/nion = 0.126271E-04 - max|Fatom|= 0.580543E-04 ( 0.003eV/Angstrom) + |F| = 0.634688E-05 + |F|/nion = 0.793360E-06 + max|Fatom|= 0.362039E-05 ( 0.000eV/Angstrom) - pseudopotential is not correctly formatted:Si.vpp2 - + pseudopotential is not correctly formatted: + Si.vpp2 + Outputing formatted_stress_filename: ./Si.vpp2 - pseudopotential is not correctly formatted:C.vpp2 - + pseudopotential is not correctly formatted: + C.vpp2 + Outputing formatted_stress_filename: ./C.vpp2 @@ -4362,69 +4382,71 @@ Translation force removed: ( 0.00000 0.00000 -0.00000) ============= total gradient ============== - S = ( 0.01341 0.00000 -0.00000 ) - ( 0.00000 0.01341 -0.00000 ) - ( -0.00000 -0.00000 0.01341 ) + S = ( 0.01340 0.00000 0.00000 ) + ( 0.00000 0.01340 -0.00000 ) + ( 0.00000 -0.00000 0.01340 ) =================================================== - |S| = 0.23220E-01 + |S| = 0.23218E-01 pressure = 0.134E-01 au = 0.394E+01 Mbar = 0.394E+03 GPa = 0.389E+07 atm - - dE/da = 0.01341 - dE/db = 0.01341 - dE/dc = 0.01341 + + dE/da = 0.01340 + dE/db = 0.01340 + dE/dc = 0.01340 dE/dalpha = 0.00000 - dE/dbeta = 0.00000 + dE/dbeta = -0.00000 dE/dgamma = -0.00000 - - atomic orbitals are not correctly formatted:Si.aorb - + + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si -2.180257 -2.180252 -2.180253 -Si -0.000002 -0.000040 2.180253 -Si 0.000002 2.180251 -0.000000 -Si 2.180257 0.000039 0.000001 -C -1.090170 -1.090164 -1.090103 -C 1.090098 1.090159 -1.090211 -C 1.090180 -1.090172 1.090109 -C -1.090109 1.090176 1.090206 + + 8 + +Si -2.180256 2.180257 -2.180253 +Si -0.000000 -0.000002 2.180253 +Si 0.000000 -2.180257 -0.000001 +Si 2.180256 0.000002 0.000001 +C -1.090127 -1.090123 -1.090126 +C 1.090123 1.090123 -1.090131 +C 1.090134 -1.090135 1.090128 +C -1.090130 1.090134 1.090129 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -4442,35 +4464,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01368 0.08108 -0.06857 0.04900 + 1 Si 1 0.01369 -0.00709 0.08150 0.08364 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01369 0.08106 -0.06862 0.04904 + 2 Si 1 0.01369 -0.00708 0.08150 0.08364 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01369 0.08104 -0.06870 0.04900 + 3 Si 1 0.01369 -0.00708 0.08150 0.08364 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01370 0.08109 -0.06869 0.04905 + 4 Si 1 0.01369 -0.00709 0.08150 0.08364 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23633 -0.33686 0.28524 -0.20370 + 5 C 1 0.23631 0.02944 -0.33864 -0.34752 s - 6 C 0 0.00000 0.00003 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23629 -0.33683 0.28522 -0.20368 + 6 C 1 0.23631 0.02945 -0.33864 -0.34752 s - 7 C 0 0.00000 -0.00002 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23631 -0.33685 0.28522 -0.20368 + 7 C 1 0.23631 0.02945 -0.33864 -0.34752 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23631 -0.33685 0.28521 -0.20370 + 8 C 1 0.23631 0.02944 -0.33864 -0.34752 === DISTRIBUTION === @@ -4492,37 +4514,37 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01367 0.00323 -0.06542 -0.09687 + 1 Si 1 0.01369 0.11668 0.00846 0.00165 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01369 0.00317 -0.06544 -0.09696 + 2 Si 1 0.01369 0.11668 0.00845 0.00165 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01368 0.00315 -0.06547 -0.09689 + 3 Si 1 0.01369 0.11668 0.00845 0.00164 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01370 0.00322 -0.06547 -0.09698 + 4 Si 1 0.01369 0.11668 0.00845 0.00166 s - 5 C 0 0.00000 0.00004 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23630 -0.01325 0.27193 0.40272 + 5 C 1 0.23631 -0.48480 -0.03512 -0.00685 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23630 -0.01328 0.27193 0.40272 + 6 C 1 0.23631 -0.48480 -0.03512 -0.00685 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23633 -0.01328 0.27196 0.40273 + 7 C 1 0.23631 -0.48480 -0.03512 -0.00685 s - 8 C 0 0.00000 -0.00003 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23632 -0.01323 0.27195 0.40272 + 8 C 1 0.23631 -0.48480 -0.03512 -0.00685 === DISTRIBUTION === @@ -4544,37 +4566,37 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01368 0.08423 0.06851 -0.04346 + 1 Si 1 0.01369 0.00489 -0.08351 0.08179 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01369 0.08432 0.06850 -0.04349 + 2 Si 1 0.01369 0.00490 -0.08351 0.08179 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01369 0.08433 0.06848 -0.04347 + 3 Si 1 0.01369 0.00490 -0.08351 0.08179 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01369 0.08428 0.06852 -0.04349 + 4 Si 1 0.01369 0.00489 -0.08351 0.08179 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23630 -0.35023 -0.28462 0.18066 + 5 C 1 0.23631 -0.02033 0.34699 -0.33985 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23634 -0.35026 -0.28463 0.18068 + 6 C 1 0.23631 -0.02033 0.34699 -0.33985 s - 7 C 0 0.00000 0.00003 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23630 -0.35024 -0.28460 0.18065 + 7 C 1 0.23631 -0.02033 0.34699 -0.33985 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23631 -0.35024 -0.28462 0.18064 + 8 C 1 0.23631 -0.02033 0.34699 -0.33985 === DISTRIBUTION === @@ -4598,41 +4620,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.06226 0.23247 0.09056 0.00383 + 1 Si 1 0.06578 -0.18445 0.06774 -0.16483 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.02747 0.13695 -0.09054 -0.02282 + 2 Si 1 0.14074 0.26499 -0.06774 -0.25677 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.14010 -0.13692 0.34834 -0.00383 + 3 Si 1 0.09832 -0.26499 -0.03049 0.16483 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17590 -0.23247 -0.34833 0.02282 + 4 Si 1 0.10089 0.18445 0.03049 0.25678 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.07460 -0.25410 -0.07395 -0.06754 + 5 C 1 0.11260 0.23258 0.21633 -0.10818 s - 6 C 0 0.00000 0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.22627 0.27706 0.07393 -0.37953 + 6 C 1 0.12401 0.27767 -0.21633 0.01071 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.08307 -0.27708 -0.04169 0.06754 + 7 C 1 0.19613 -0.27767 0.32761 0.10818 s - 8 C 0 0.00000 -0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.21033 0.25408 0.04167 0.37953 + 8 C 1 0.16154 -0.23258 -0.32761 -0.01071 === DISTRIBUTION === - 1(Si ) 0.0623 2(Si ) 0.0275 3(Si ) 0.1401 4(Si ) 0.1759 - 5(C ) 0.0746 6(C ) 0.2263 7(C ) 0.0831 8(C ) 0.2103 + 1(Si ) 0.0658 2(Si ) 0.1407 3(Si ) 0.0983 4(Si ) 0.1009 + 5(C ) 0.1126 6(C ) 0.1240 7(C ) 0.1961 8(C ) 0.1615 == ANGULAR MOMENTUM POPULATIONS === @@ -4650,41 +4672,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.02170 -0.07058 0.12925 -0.00318 + 1 Si 1 0.14527 0.25704 0.12844 0.25040 s - 2 Si 0 0.00000 -0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.18802 0.22948 -0.12926 -0.34446 + 2 Si 1 0.06672 0.16805 -0.12844 -0.14826 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.06252 -0.22949 -0.09923 0.00318 + 3 Si 1 0.09832 -0.16805 0.08586 -0.25040 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.13348 0.07057 0.09925 0.34446 + 4 Si 1 0.09542 -0.25704 -0.08586 0.14826 s - 5 C 0 0.00000 -0.00000 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.09252 0.19221 -0.02495 -0.23441 + 5 C 1 0.20384 -0.19149 -0.29509 -0.28300 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.05462 0.22853 0.02494 0.04210 + 6 C 1 0.14526 0.06787 0.29509 -0.23147 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.25780 -0.22852 0.38809 0.23444 + 7 C 1 0.11981 -0.06787 0.18739 0.28300 s - 8 C 0 0.00000 0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18933 -0.19220 -0.38810 -0.04212 + 8 C 1 0.12536 0.19149 -0.18739 0.23147 === DISTRIBUTION === - 1(Si ) 0.0217 2(Si ) 0.1880 3(Si ) 0.0625 4(Si ) 0.1335 - 5(C ) 0.0925 6(C ) 0.0546 7(C ) 0.2578 8(C ) 0.1893 + 1(Si ) 0.1453 2(Si ) 0.0667 3(Si ) 0.0983 4(Si ) 0.0954 + 5(C ) 0.2038 6(C ) 0.1453 7(C ) 0.1198 8(C ) 0.1254 == ANGULAR MOMENTUM POPULATIONS === @@ -4700,43 +4722,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.04168 -0.05905 0.19542 -0.00266 + 1 Si 1 0.07217 0.06376 -0.23579 -0.11185 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.19020 0.26271 -0.19543 0.28807 + 2 Si 1 0.06164 0.00040 0.23579 -0.07772 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.07820 -0.26272 -0.09576 0.00266 + 3 Si 1 0.13716 -0.00040 0.35306 0.11185 s - 4 Si 0 0.00000 0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.09565 0.05904 0.09578 -0.28807 + 4 Si 1 0.13475 -0.06376 -0.35306 0.07772 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.28134 -0.23301 0.37063 -0.29947 + 5 C 1 0.10304 0.04376 -0.01768 0.31750 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.15282 -0.11240 -0.37065 0.05297 + 6 C 1 0.19093 0.18567 0.01768 -0.39515 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.10266 0.11241 0.01877 0.29945 + 7 C 1 0.13876 -0.18567 -0.05899 -0.31750 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.05746 0.23302 -0.01878 -0.05296 + 8 C 1 0.16154 -0.04376 0.05899 0.39515 === DISTRIBUTION === - 1(Si ) 0.0417 2(Si ) 0.1902 3(Si ) 0.0782 4(Si ) 0.0956 - 5(C ) 0.2813 6(C ) 0.1528 7(C ) 0.1027 8(C ) 0.0575 + 1(Si ) 0.0722 2(Si ) 0.0616 3(Si ) 0.1372 4(Si ) 0.1348 + 5(C ) 0.1030 6(C ) 0.1909 7(C ) 0.1388 8(C ) 0.1615 == ANGULAR MOMENTUM POPULATIONS === @@ -4754,41 +4776,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.16872 0.25769 0.08356 0.30876 + 1 Si 1 0.12660 -0.02504 0.33176 -0.12612 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01005 -0.05456 -0.08353 -0.00985 + 2 Si 1 0.13695 0.00372 -0.33176 0.16392 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.12938 0.05455 -0.17629 -0.30875 + 3 Si 1 0.06530 -0.00372 0.22222 0.12612 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.09757 -0.25769 0.17628 0.00986 + 4 Si 1 0.07688 0.02503 -0.22222 -0.16392 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23979 -0.12476 -0.38175 -0.28016 + 5 C 1 0.16830 -0.35811 0.19291 -0.05339 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.20307 -0.23700 0.38175 0.03431 + 6 C 1 0.14105 0.31235 -0.19291 0.07919 s - 7 C 0 0.00000 -0.00000 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.13466 0.23699 0.00385 0.28015 + 7 C 1 0.12541 -0.31236 -0.15811 0.05339 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.01675 0.12475 -0.00385 -0.03431 + 8 C 1 0.15951 0.35811 0.15811 -0.07919 === DISTRIBUTION === - 1(Si ) 0.1687 2(Si ) 0.0101 3(Si ) 0.1294 4(Si ) 0.0976 - 5(C ) 0.2398 6(C ) 0.2031 7(C ) 0.1347 8(C ) 0.0168 + 1(Si ) 0.1266 2(Si ) 0.1370 3(Si ) 0.0653 4(Si ) 0.0769 + 5(C ) 0.1683 6(C ) 0.1410 7(C ) 0.1254 8(C ) 0.1595 == ANGULAR MOMENTUM POPULATIONS === @@ -4806,41 +4828,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17354 0.23170 0.11738 -0.32570 + 1 Si 1 0.09075 0.22036 -0.08363 -0.18761 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.02048 -0.08113 -0.11736 -0.01115 + 2 Si 1 0.10686 0.24212 0.08363 0.20308 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.13528 0.08113 -0.15040 0.32569 + 3 Si 1 0.10607 -0.24212 -0.11065 0.18762 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.07643 -0.23170 0.15039 0.01115 + 4 Si 1 0.10205 -0.22036 0.11066 -0.20309 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.11417 0.22382 0.00104 -0.25314 + 5 C 1 0.16175 0.10820 0.24959 -0.29622 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.03883 0.18385 -0.00104 0.07092 + 6 C 1 0.14784 -0.12693 -0.24959 -0.26351 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.24202 -0.18385 -0.37965 0.25315 + 7 C 1 0.15370 0.12693 -0.22325 0.29621 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.19925 -0.22382 0.37964 -0.07091 + 8 C 1 0.13099 -0.10820 0.22325 0.26351 === DISTRIBUTION === - 1(Si ) 0.1735 2(Si ) 0.0205 3(Si ) 0.1353 4(Si ) 0.0764 - 5(C ) 0.1142 6(C ) 0.0388 7(C ) 0.2420 8(C ) 0.1993 + 1(Si ) 0.0908 2(Si ) 0.1069 3(Si ) 0.1061 4(Si ) 0.1020 + 5(C ) 0.1617 6(C ) 0.1478 7(C ) 0.1537 8(C ) 0.1310 == ANGULAR MOMENTUM POPULATIONS === @@ -4852,47 +4874,47 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13404E+01 E= 0.23496E+00 ( 6.394eV) +*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13404E+01 E= 0.23497E+00 ( 6.394eV) NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.14071 -0.14237 0.34498 0.03773 + 1 Si 1 0.10802 0.22253 0.09549 -0.22221 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17236 -0.22993 -0.34497 -0.02196 + 2 Si 1 0.09568 -0.21392 -0.09549 -0.20198 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.06310 0.22994 0.09386 -0.03773 + 3 Si 1 0.10343 0.21393 -0.09103 0.22221 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.02955 0.14234 -0.09386 0.02196 + 4 Si 1 0.09860 -0.22253 0.09103 0.20198 s - 5 C 0 0.00000 -0.00000 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.08899 -0.27509 -0.08912 0.07333 + 5 C 1 0.14189 0.25399 -0.25187 -0.11808 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.21580 0.25602 0.08911 0.37724 + 6 C 1 0.14231 0.25939 0.25187 0.10766 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.07120 -0.25601 -0.01688 -0.07333 + 7 C 1 0.15760 -0.25939 -0.27636 0.11808 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.21828 0.27510 0.01687 -0.37724 + 8 C 1 0.15248 -0.25399 0.27636 -0.10766 === DISTRIBUTION === - 1(Si ) 0.1407 2(Si ) 0.1724 3(Si ) 0.0631 4(Si ) 0.0296 - 5(C ) 0.0890 6(C ) 0.2158 7(C ) 0.0712 8(C ) 0.2183 + 1(Si ) 0.1080 2(Si ) 0.0957 3(Si ) 0.1034 4(Si ) 0.0986 + 5(C ) 0.1419 6(C ) 0.1423 7(C ) 0.1576 8(C ) 0.1525 == ANGULAR MOMENTUM POPULATIONS === @@ -4904,98 +4926,46 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18328E+01 E= 0.60531E-01 ( 1.647eV) +*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18328E+01 E= 0.60530E-01 ( 1.647eV) NO ATOM L POPULATION s - 1 Si 0 0.00208 0.04564 + 1 Si 0 0.00016 -0.01274 px pz py - 1 Si 1 0.00000 -0.00000 0.00000 -0.00003 + 1 Si 1 0.00000 0.00000 -0.00001 0.00000 s - 2 Si 0 0.06423 0.25344 + 2 Si 0 0.16343 -0.40426 px pz py - 2 Si 1 0.00000 -0.00000 -0.00000 0.00004 + 2 Si 1 0.00000 -0.00000 0.00000 0.00000 s - 3 Si 0 0.01644 0.12822 + 3 Si 0 0.08677 0.29457 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00004 + 3 Si 1 0.00000 -0.00000 0.00000 0.00000 s - 4 Si 0 0.18260 -0.42731 + 4 Si 0 0.01499 0.12242 px pz py - 4 Si 1 0.00000 0.00000 -0.00000 0.00001 - s - 5 C 0 0.00000 0.00001 - px pz py - 5 C 1 0.18367 -0.31753 0.24883 0.14466 - s - 6 C 0 0.00000 0.00000 - px pz py - 6 C 1 0.18366 0.31752 0.24883 -0.14464 - s - 7 C 0 0.00000 0.00001 - px pz py - 7 C 1 0.18367 0.31753 -0.24883 0.14466 - s - 8 C 0 0.00000 0.00000 - px pz py - 8 C 1 0.18366 -0.31752 -0.24882 -0.14464 - - -=== DISTRIBUTION === - - 1(Si ) 0.0021 2(Si ) 0.0642 3(Si ) 0.0164 4(Si ) 0.1826 - 5(C ) 0.1837 6(C ) 0.1837 7(C ) 0.1837 8(C ) 0.1837 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2654 0.7346 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18328E+01 E= 0.60530E-01 ( 1.647eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00187 0.04325 - px pz py - 1 Si 1 0.00000 0.00000 -0.00000 0.00002 - s - 2 Si 0 0.11425 -0.33800 - px pz py - 2 Si 1 0.00000 -0.00000 0.00000 0.00002 - s - 3 Si 0 0.14241 0.37737 - px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00001 - s - 4 Si 0 0.00683 -0.08262 - px pz py - 4 Si 1 0.00000 0.00000 0.00000 -0.00004 + 4 Si 1 0.00000 0.00000 0.00000 -0.00000 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18366 -0.03276 -0.24522 0.34993 + 5 C 1 0.18366 0.09126 -0.34692 0.23448 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18367 0.03274 -0.24523 -0.34994 + 6 C 1 0.18366 -0.09126 -0.34692 -0.23448 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18366 0.03276 0.24522 0.34993 + 7 C 1 0.18366 -0.09125 0.34692 0.23448 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18367 -0.03274 0.24523 -0.34994 + 8 C 1 0.18366 0.09125 0.34692 -0.23448 === DISTRIBUTION === - 1(Si ) 0.0019 2(Si ) 0.1142 3(Si ) 0.1424 4(Si ) 0.0068 + 1(Si ) 0.0002 2(Si ) 0.1634 3(Si ) 0.0868 4(Si ) 0.0150 5(C ) 0.1837 6(C ) 0.1837 7(C ) 0.1837 8(C ) 0.1837 @@ -5008,46 +4978,98 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18328E+01 E= 0.60527E-01 ( 1.647eV) +*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18328E+01 E= 0.60530E-01 ( 1.647eV) NO ATOM L POPULATION s - 1 Si 0 0.19505 0.44165 + 1 Si 0 0.07657 -0.27672 px pz py - 1 Si 1 0.00000 0.00000 0.00000 0.00000 + 1 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 2 Si 0 0.02054 -0.14330 + 2 Si 0 0.00046 0.02151 px pz py - 2 Si 1 0.00000 0.00000 -0.00001 0.00002 + 2 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 3 Si 0 0.04016 -0.20041 + 3 Si 0 0.02294 -0.15145 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 + 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 4 Si 0 0.00959 -0.09795 + 4 Si 0 0.16537 0.40666 px pz py - 4 Si 1 0.00000 -0.00000 0.00000 -0.00001 + 4 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18366 0.28594 0.24822 0.20070 + 5 C 1 0.18366 0.10811 -0.21232 -0.35622 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18366 -0.28595 0.24822 -0.20071 + 6 C 1 0.18366 -0.10811 -0.21232 0.35622 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18366 -0.28594 -0.24822 0.20071 + 7 C 1 0.18366 -0.10811 0.21232 -0.35622 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18367 0.28595 -0.24822 -0.20071 + 8 C 1 0.18366 0.10811 0.21232 0.35622 === DISTRIBUTION === - 1(Si ) 0.1951 2(Si ) 0.0205 3(Si ) 0.0402 4(Si ) 0.0096 + 1(Si ) 0.0766 2(Si ) 0.0005 3(Si ) 0.0229 4(Si ) 0.1654 + 5(C ) 0.1837 6(C ) 0.1837 7(C ) 0.1837 8(C ) 0.1837 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2653 0.7347 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18328E+01 E= 0.60530E-01 ( 1.647eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.12228 -0.34968 + px pz py + 1 Si 1 0.00000 -0.00000 0.00000 -0.00000 + s + 2 Si 0 0.03512 0.18741 + px pz py + 2 Si 1 0.00000 -0.00000 0.00000 0.00000 + s + 3 Si 0 0.08930 0.29883 + px pz py + 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 + s + 4 Si 0 0.01865 -0.13656 + px pz py + 4 Si 1 0.00000 0.00000 -0.00000 0.00000 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.18366 -0.40453 -0.13500 -0.04230 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.18366 0.40453 -0.13500 0.04230 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.18366 0.40453 0.13500 -0.04230 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.18366 -0.40453 0.13500 0.04230 + + +=== DISTRIBUTION === + + 1(Si ) 0.1223 2(Si ) 0.0351 3(Si ) 0.0893 4(Si ) 0.0186 5(C ) 0.1837 6(C ) 0.1837 7(C ) 0.1837 8(C ) 0.1837 @@ -5064,43 +5086,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17204 -0.28129 -0.28165 -0.11655 + 1 Si 1 0.17203 0.24812 0.15846 -0.29216 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17203 0.28129 -0.28164 0.11655 + 2 Si 1 0.17203 -0.24812 0.15846 0.29216 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17203 0.28129 0.28164 -0.11655 + 3 Si 1 0.17203 -0.24812 -0.15846 -0.29216 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17203 -0.28129 0.28164 0.11655 + 4 Si 1 0.17203 0.24812 -0.15846 0.29216 s - 5 C 0 0.20925 0.45744 + 5 C 0 0.00593 -0.07703 px pz py - 5 C 1 0.00000 -0.00001 0.00000 -0.00001 + 5 C 1 0.00000 0.00000 -0.00000 0.00000 s - 6 C 0 0.00612 -0.07823 + 6 C 0 0.01859 -0.13633 px pz py - 6 C 1 0.00000 0.00000 -0.00002 -0.00000 + 6 C 1 0.00000 -0.00000 0.00000 0.00000 s - 7 C 0 0.09031 -0.30052 + 7 C 0 0.22128 0.47041 px pz py - 7 C 1 0.00000 -0.00002 0.00001 -0.00000 + 7 C 1 0.00000 0.00000 -0.00000 -0.00000 s - 8 C 0 0.00619 -0.07870 + 8 C 0 0.06608 -0.25705 px pz py - 8 C 1 0.00000 0.00001 -0.00001 -0.00000 + 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === 1(Si ) 0.1720 2(Si ) 0.1720 3(Si ) 0.1720 4(Si ) 0.1720 - 5(C ) 0.2093 6(C ) 0.0061 7(C ) 0.0903 8(C ) 0.0062 + 5(C ) 0.0059 6(C ) 0.0186 7(C ) 0.2213 8(C ) 0.0661 == ANGULAR MOMENTUM POPULATIONS === @@ -5118,41 +5140,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17203 -0.13662 -0.02527 0.39081 + 1 Si 1 0.17203 -0.02404 0.37219 0.18145 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17203 0.13662 -0.02527 -0.39080 + 2 Si 1 0.17203 0.02404 0.37219 -0.18145 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17203 0.13662 0.02527 0.39080 + 3 Si 1 0.17203 0.02404 -0.37219 0.18145 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17203 -0.13662 0.02527 -0.39080 + 4 Si 1 0.17203 -0.02404 -0.37219 -0.18145 s - 5 C 0 0.02375 -0.15411 + 5 C 0 0.12712 -0.35654 px pz py - 5 C 1 0.00000 -0.00001 0.00002 0.00001 + 5 C 1 0.00000 0.00000 -0.00000 0.00000 s - 6 C 0 0.03539 0.18813 + 6 C 0 0.02091 -0.14460 px pz py - 6 C 1 0.00000 0.00001 0.00001 0.00001 + 6 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 7 C 0 0.13845 -0.37209 + 7 C 0 0.01260 0.11223 px pz py - 7 C 1 0.00000 0.00000 -0.00001 0.00002 + 7 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 8 C 0 0.11428 0.33806 + 8 C 0 0.15125 0.38891 px pz py - 8 C 1 0.00000 -0.00001 -0.00001 0.00002 + 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === 1(Si ) 0.1720 2(Si ) 0.1720 3(Si ) 0.1720 4(Si ) 0.1720 - 5(C ) 0.0237 6(C ) 0.0354 7(C ) 0.1384 8(C ) 0.1143 + 5(C ) 0.1271 6(C ) 0.0209 7(C ) 0.0126 8(C ) 0.1513 == ANGULAR MOMENTUM POPULATIONS === @@ -5170,41 +5192,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17203 0.27248 -0.30343 0.07563 + 1 Si 1 0.17203 0.33150 -0.09161 0.23184 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17203 -0.27247 -0.30343 -0.07563 + 2 Si 1 0.17203 -0.33150 -0.09161 -0.23184 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17203 -0.27247 0.30343 0.07563 + 3 Si 1 0.17203 -0.33150 0.09161 0.23184 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17203 0.27247 0.30343 -0.07563 + 4 Si 1 0.17203 0.33150 0.09161 -0.23184 s - 5 C 0 0.00090 -0.03008 + 5 C 0 0.10085 -0.31757 px pz py - 5 C 1 0.00000 0.00000 0.00001 0.00000 + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 6 C 0 0.19239 0.43863 + 6 C 0 0.19441 0.44092 px pz py - 6 C 1 0.00000 -0.00001 -0.00003 0.00001 + 6 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 7 C 0 0.00515 -0.07176 + 7 C 0 0.00003 0.00542 px pz py - 7 C 1 0.00000 0.00001 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 -0.00000 0.00000 s - 8 C 0 0.11343 -0.33679 + 8 C 0 0.01658 -0.12877 px pz py - 8 C 1 0.00000 -0.00001 -0.00003 0.00000 + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 === DISTRIBUTION === 1(Si ) 0.1720 2(Si ) 0.1720 3(Si ) 0.1720 4(Si ) 0.1720 - 5(C ) 0.0009 6(C ) 0.1924 7(C ) 0.0051 8(C ) 0.1134 + 5(C ) 0.1009 6(C ) 0.1944 7(C ) 0.0000 8(C ) 0.0166 == ANGULAR MOMENTUM POPULATIONS === @@ -5216,29 +5238,29 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 16*** SPIN=BOTH SUM= 0.34962E+01 E=-0.21465E+00 ( -5.841eV) +*** ORBITAL= 16*** SPIN=BOTH SUM= 0.34962E+01 E=-0.21464E+00 ( -5.841eV) NO ATOM L POPULATION s - 1 Si 0 0.15174 -0.38954 + 1 Si 0 0.15174 -0.38953 px pz py 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s - 2 Si 0 0.15173 -0.38953 + 2 Si 0 0.15174 -0.38953 px pz py 2 Si 1 0.00000 0.00000 0.00000 0.00000 s 3 Si 0 0.15174 -0.38953 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 4 Si 0 0.15173 -0.38953 + 4 Si 0 0.15174 -0.38953 px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 s 5 C 0 0.09826 -0.31347 px pz py - 5 C 1 0.00000 0.00000 -0.00000 -0.00000 + 5 C 1 0.00000 -0.00000 -0.00000 -0.00000 s 6 C 0 0.09826 -0.31347 px pz py @@ -5246,11 +5268,11 @@ NO ATOM L POPULATION s 7 C 0 0.09826 -0.31347 px pz py - 7 C 1 0.00000 -0.00000 0.00000 -0.00000 + 7 C 1 0.00000 -0.00000 0.00000 0.00000 s 8 C 0 0.09826 -0.31347 px pz py - 8 C 1 0.00000 -0.00000 -0.00000 0.00000 + 8 C 1 0.00000 0.00000 -0.00000 -0.00000 === DISTRIBUTION === @@ -5263,30 +5285,30 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51648 0.35074 1.16574 - 1 Si DOWN 1.51648 0.35074 1.16574 - 2 Si UP 1.51650 0.35075 1.16575 - 2 Si DOWN 1.51650 0.35075 1.16575 + 1 Si UP 1.51649 0.35075 1.16575 + 1 Si DOWN 1.51649 0.35075 1.16575 + 2 Si UP 1.51649 0.35075 1.16575 + 2 Si DOWN 1.51649 0.35075 1.16575 3 Si UP 1.51649 0.35075 1.16575 3 Si DOWN 1.51649 0.35075 1.16575 - 4 Si UP 1.51650 0.35075 1.16575 - 4 Si DOWN 1.51650 0.35075 1.16575 - 5 C UP 2.48351 0.33217 2.15133 - 5 C DOWN 2.48351 0.33217 2.15133 - 6 C UP 2.48351 0.33217 2.15133 - 6 C DOWN 2.48351 0.33217 2.15133 - 7 C UP 2.48351 0.33217 2.15133 - 7 C DOWN 2.48351 0.33217 2.15133 - 8 C UP 2.48351 0.33217 2.15133 - 8 C DOWN 2.48351 0.33217 2.15133 + 4 Si UP 1.51649 0.35075 1.16575 + 4 Si DOWN 1.51649 0.35075 1.16575 + 5 C UP 2.48351 0.33217 2.15134 + 5 C DOWN 2.48351 0.33217 2.15134 + 6 C UP 2.48351 0.33217 2.15134 + 6 C DOWN 2.48351 0.33217 2.15134 + 7 C UP 2.48351 0.33217 2.15134 + 7 C DOWN 2.48351 0.33217 2.15134 + 8 C UP 2.48351 0.33217 2.15134 + 8 C DOWN 2.48351 0.33217 2.15134 @@ -5296,7 +5318,7 @@ NO ATOM SPIN TOTAL s p d f UP 17.07% 82.93% 0.00% 0.00% UP 17.07% 82.93% 0.00% 0.00% TOTAL 17.07% 82.93% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -5305,72 +5327,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -2.647 4.000 1.353 - 2 Si -2.647 4.000 1.353 - 3 Si -2.652 4.000 1.348 - 4 Si -2.646 4.000 1.354 - 5 C -5.357 4.000 -1.357 - 6 C -5.351 4.000 -1.351 - 7 C -5.351 4.000 -1.351 - 8 C -5.351 4.000 -1.351 - Total Q -32.000 32.000 -0.000 - - + 1 Si -2.604 4.000 1.396 + 2 Si -2.604 4.000 1.396 + 3 Si -2.604 4.000 1.396 + 4 Si -2.604 4.000 1.396 + 5 C -5.396 4.000 -1.396 + 6 C -5.396 4.000 -1.396 + 7 C -5.396 4.000 -1.396 + 8 C -5.396 4.000 -1.396 + Total Q -32.000 32.000 0.000 + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -1.449 4.736 -5.934 - 2 Si 4.000 -1.447 4.733 -5.932 - 3 Si 4.000 -1.540 4.900 -6.012 - 4 Si 4.000 -1.435 4.711 -5.922 - 5 C 4.000 -1.069 2.754 -7.042 - 6 C 4.000 -0.982 2.597 -6.965 - 7 C 4.000 -0.983 2.598 -6.966 - 8 C 4.000 -0.982 2.596 -6.965 + 1 Si 4.000 2.159 -1.356 -3.407 + 2 Si 4.000 2.159 -1.356 -3.407 + 3 Si 4.000 2.159 -1.356 -3.407 + 4 Si 4.000 2.159 -1.356 -3.407 + 5 C 4.000 1.985 -2.309 -5.073 + 6 C 4.000 1.985 -2.309 -5.073 + 7 C 4.000 1.985 -2.309 -5.073 + 8 C 4.000 1.985 -2.309 -5.073 === Electric Field at Atoms === - 1 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) - (ion) =( 0.00000 0.00001 0.00000 ) - (electronic) =( -0.00000 -0.00001 -0.00001 ) - 2 Si Atomic Electric Field =( 0.00000 0.00001 0.00000 ) - (ion) =( -0.00000 -0.00004 -0.00000 ) - (electronic) =( 0.00000 0.00005 0.00001 ) - 3 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) - (ion) =( 0.00000 -0.00001 -0.00000 ) - (electronic) =( -0.00000 0.00001 0.00000 ) - 4 Si Atomic Electric Field =( 0.00000 -0.00001 -0.00000 ) - (ion) =( -0.00000 0.00004 0.00000 ) - (electronic) =( 0.00000 -0.00005 -0.00000 ) - 5 C Atomic Electric Field =( -0.00002 -0.00004 -0.00001 ) - (ion) =( 0.00001 0.00003 0.00002 ) - (electronic) =( -0.00003 -0.00007 -0.00003 ) - 6 C Atomic Electric Field =( -0.00000 0.00004 -0.00005 ) - (ion) =( -0.00000 -0.00003 0.00002 ) - (electronic) =( 0.00000 0.00006 -0.00007 ) - 7 C Atomic Electric Field =( 0.00002 -0.00004 0.00001 ) - (ion) =( -0.00001 0.00003 -0.00002 ) - (electronic) =( 0.00003 -0.00007 0.00003 ) - 8 C Atomic Electric Field =( -0.00000 0.00004 0.00005 ) - (ion) =( 0.00000 -0.00003 -0.00002 ) - (electronic) =( -0.00001 0.00007 0.00007 ) + 1 Si Atomic Electric Field =( -0.00000 0.00000 -0.00000 ) + (ion) =( 0.00000 -0.00000 0.00000 ) + (electronic) =( -0.00000 0.00000 -0.00001 ) + 2 Si Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00001 ) + 3 Si Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) + (ion) =( 0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 0.00000 ) + 4 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 5 C Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( 0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 6 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) + 7 C Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 8 C Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (ion) =( 0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 0.00000 0.00000 ) output psi filename:./SiC.stress.movecs @@ -5378,46 +5400,51 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.479795E+00 - main loop : 0.112301E+01 - epilogue : 0.412471E+00 - total : 0.201528E+01 - cputime/step: 0.193623E-01 ( 58 evalulations, 26 linesearches) + prologue : 0.151334E+00 + main loop : 0.698643E+01 + epilogue : 0.161664E+00 + total : 0.729943E+01 + cputime/step: 0.706414E-02 ( 989 evalulations, 141 linesearches) Time spent doing total step percent - total time : 0.202342E+01 0.348866E-01 100.0 % - i/o time : 0.386732E+00 0.666779E-02 19.1 % - FFTs : 0.151498E-01 0.261203E-03 0.7 % - dot products : 0.655644E-01 0.113042E-02 3.2 % - geodesic : 0.112698E+00 0.194306E-02 5.6 % - ffm_dgemm : 0.132840E-01 0.229035E-03 0.7 % - fmf_dgemm : 0.901959E-01 0.155510E-02 4.5 % - m_diagonalize : 0.229499E-02 0.395688E-04 0.1 % - exchange correlation : 0.371361E-01 0.640277E-03 1.8 % - local pseudopotentials : 0.740290E-03 0.127636E-04 0.0 % - non-local pseudopotentials : 0.115304E+00 0.198801E-02 5.7 % - hartree potentials : 0.138753E-02 0.239229E-04 0.1 % - ion-ion interaction : 0.279552E+00 0.481987E-02 13.8 % - structure factors : 0.262034E-01 0.451783E-03 1.3 % - phase factors : 0.181188E-04 0.312393E-06 0.0 % - masking and packing : 0.318581E-01 0.549278E-03 1.6 % - queue fft : 0.148987E+00 0.256874E-02 7.4 % - queue fft (serial) : 0.102060E+00 0.175966E-02 5.0 % - queue fft (message passing): 0.420807E-01 0.725529E-03 2.1 % - - >>> JOB COMPLETED AT Fri May 17 10:59:18 2013 <<< + total time : 0.730149E+01 0.738270E-02 100.0 % + i/o time : 0.140235E+00 0.141794E-03 1.9 % + FFTs : 0.360421E+00 0.364430E-03 4.9 % + dot products : 0.653194E+00 0.660459E-03 8.9 % + geodesic : 0.730683E+00 0.738810E-03 10.0 % + ffm_dgemm : 0.322518E-01 0.326105E-04 0.4 % + fmf_dgemm : 0.168057E+00 0.169926E-03 2.3 % + mmm_dgemm : 0.668930E-02 0.676370E-05 0.1 % + m_diagonalize : 0.114406E-01 0.115679E-04 0.2 % + exchange correlation : 0.302759E+00 0.306127E-03 4.1 % + local pseudopotentials : 0.492714E-03 0.498194E-06 0.0 % + non-local pseudopotentials : 0.488634E+00 0.494069E-03 6.7 % + hartree potentials : 0.183077E-01 0.185114E-04 0.3 % + ion-ion interaction : 0.814929E-01 0.823993E-04 1.1 % + structure factors : 0.467166E-01 0.472362E-04 0.6 % + phase factors : 0.176290E-04 0.178251E-07 0.0 % + masking and packing : 0.117408E+01 0.118714E-02 16.1 % + queue fft : 0.438956E+01 0.443838E-02 60.1 % + queue fft (serial) : 0.850206E+00 0.859663E-03 11.6 % + queue fft (message passing): 0.348859E+01 0.352739E-02 47.8 % + non-local psp FFM : 0.345041E+00 0.348878E-03 4.7 % + non-local psp FMF : 0.866787E-01 0.876428E-04 1.2 % + non-local psp FFM A : 0.170426E-01 0.172321E-04 0.2 % + non-local psp FFM B : 0.185215E+00 0.187275E-03 2.5 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:25 2023 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -38.35548893 -1.9D-03 0.01341 0.00404 0.01110 0.03681 10.8 +@ 1 -38.35548917 -1.9D-03 0.01340 0.00404 0.01110 0.03682 26.7 **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -5428,13 +5455,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:18 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:25 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -5448,18 +5477,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -5475,7 +5497,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -5483,36 +5505,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default - lattice: a1=< 8.233 0.000 -0.000 > + lattice: a1=< 8.233 0.000 0.000 > a2=< 0.000 8.233 -0.000 > - a3=< -0.000 -0.000 8.233 > - reciprocal: b1=< 0.763 -0.000 0.000 > + a3=< 0.000 -0.000 8.233 > + reciprocal: b1=< 0.763 -0.000 -0.000 > b2=< -0.000 0.763 0.000 > - b3=< 0.000 0.000 0.763 > + b3=< -0.000 0.000 0.763 > lattice: a= 8.233 b= 8.233 c= 8.233 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 558.1 - density cutoff= 18.605 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.605 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.62 and 8 - madelung= 1.76011888 + density cutoff= 18.605 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.605 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.62 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.10737812) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -5523,125 +5545,136 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:18 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:26 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835576058E+02 -0.82648E-07 0.34251E-05 - 20 -0.3835576069E+02 -0.13773E-08 0.10665E-08 - 30 -0.3835576069E+02 -0.68266E-09 0.26729E-11 + 10 -0.3835576053E+02 -0.14373E-06 0.35528E-05 + 20 -0.3835576080E+02 -0.84574E-09 0.87662E-08 + 30 -0.3835576083E+02 -0.10125E-08 0.85832E-09 + - 10 steepest descent iterations performed + 40 -0.3835576087E+02 -0.71054E-14 0.51986E-09 + 50 -0.3835576088E+02 -0.47818E-10 0.40919E-09 + - 10 steepest descent iterations performed + 60 -0.3835576088E+02 -0.98233E-12 0.49115E-10 + 70 -0.3835576088E+02 -0.73701E-11 0.73631E-10 + - 10 steepest descent iterations performed + 80 -0.3835576088E+02 -0.35527E-14 0.10006E-10 + 90 -0.3835576088E+02 -0.49010E-11 0.22246E-10 + - 10 steepest descent iterations performed + 100 -0.3835576088E+02 0.71054E-14 0.15217E-11 + *** energy going up. iteration not terminated + - 10 steepest descent iterations performed + 110 -0.3835576088E+02 -0.11369E-12 0.24930E-11 + - 10 steepest descent iterations performed + 120 -0.3835576088E+02 -0.53291E-13 0.48633E-16 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:19 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:30 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835576069E+02 ( -0.47945E+01/ion) - total orbital energy: 0.4806750174E+01 ( 0.30042E+00/electron) - hartree energy : 0.5053634945E+01 ( 0.31585E+00/electron) - exc-corr energy : -0.1226074894E+02 ( -0.76630E+00/electron) - ion-ion energy : -0.4187448877E+02 ( -0.52343E+01/ion) + total energy : -0.3835576088E+02 ( -0.47945E+01/ion) + total orbital energy: 0.4806774394E+01 ( 0.30042E+00/electron) + hartree energy : 0.5053635510E+01 ( 0.31585E+00/electron) + exc-corr energy : -0.1226075528E+02 ( -0.76630E+00/electron) + ion-ion energy : -0.4187451461E+02 ( -0.52343E+01/ion) - kinetic (planewave) : 0.2409504081E+02 ( 0.15059E+01/electron) - V_local (planewave) : -0.1597041062E+02 ( -0.99815E+00/electron) - V_nl (planewave) : 0.2601211878E+01 ( 0.16258E+00/electron) - V_Coul (planewave) : 0.1010726989E+02 ( 0.63170E+00/electron) - V_xc. (planewave) : -0.1602636179E+02 ( -0.10016E+01/electron) - Virial Coefficient : -0.8005087349E+00 + kinetic (planewave) : 0.2409506095E+02 ( 0.15059E+01/electron) + V_local (planewave) : -0.1597039823E+02 ( -0.99815E+00/electron) + V_nl (planewave) : 0.2601210787E+01 ( 0.16258E+00/electron) + V_Coul (planewave) : 0.1010727102E+02 ( 0.63170E+00/electron) + V_xc. (planewave) : -0.1602637013E+02 ( -0.10016E+01/electron) + Virial Coefficient : -0.8005078964E+00 orbital energies: - 0.3594889E+00 ( 9.782eV) - 0.3594889E+00 ( 9.782eV) - 0.3594889E+00 ( 9.782eV) - 0.2359549E+00 ( 6.421eV) + 0.3594898E+00 ( 9.782eV) + 0.3594898E+00 ( 9.782eV) + 0.3594898E+00 ( 9.782eV) + 0.2359545E+00 ( 6.421eV) 0.2359544E+00 ( 6.421eV) 0.2359543E+00 ( 6.421eV) - 0.2359528E+00 ( 6.421eV) - 0.2359525E+00 ( 6.421eV) - 0.2359521E+00 ( 6.421eV) - 0.6140447E-01 ( 1.671eV) - 0.6140414E-01 ( 1.671eV) - 0.6140355E-01 ( 1.671eV) - -0.2027018E-01 ( -0.552eV) - -0.2027019E-01 ( -0.552eV) - -0.2027020E-01 ( -0.552eV) - -0.2142141E+00 ( -5.829eV) + 0.2359543E+00 ( 6.421eV) + 0.2359542E+00 ( 6.421eV) + 0.2359541E+00 ( 6.421eV) + 0.6140473E-01 ( 1.671eV) + 0.6140473E-01 ( 1.671eV) + 0.6140471E-01 ( 1.671eV) + -0.2026944E-01 ( -0.552eV) + -0.2026945E-01 ( -0.552eV) + -0.2026948E-01 ( -0.552eV) + -0.2142138E+00 ( -5.829eV) - Total PSPW energy : -0.3835576069E+02 + Total PSPW energy : -0.3835576088E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( 0.0000, -0.0000, -0.0000 ) -spin down ( 0.0000, -0.0000, -0.0000 ) - total ( 0.0000, -0.0000, -0.0000 ) -ionic ( -0.0000, -0.0000, 0.0000 ) -crystal ( -0.0000, -0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( -0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0001 Debye +spin up ( -0.0000, 0.0000, -0.0000 ) +spin down ( -0.0000, 0.0000, -0.0000 ) + total ( -0.0000, 0.0000, -0.0000 ) +ionic ( 0.0000, 0.0000, -0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, 0.0000, 0.0000 ) au +mu = ( 0.0000, -0.0000, 0.0000 ) au |mu| = 0.0000 au, 0.0001 Debye - atomic orbitals are not correctly formatted:Si.aorb - + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si -2.178372 -2.178371 -2.178371 -Si -0.000000 -0.000008 2.178371 -Si 0.000000 2.178371 -0.000000 -Si 2.178372 0.000008 0.000000 -C -1.089201 -1.089202 -1.089181 -C 1.089176 1.089201 -1.089217 -C 1.089204 -1.089205 1.089182 -C -1.089180 1.089206 1.089215 + + 8 + +Si -2.178371 2.178371 -2.178370 +Si -0.000000 -0.000001 2.178370 +Si 0.000000 -2.178371 -0.000000 +Si 2.178371 0.000001 0.000000 +C -1.089185 -1.089183 -1.089184 +C 1.089183 1.089183 -1.089187 +C 1.089188 -1.089188 1.089185 +C -1.089186 1.089188 1.089186 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -5657,37 +5690,37 @@ C -1.089180 1.089206 1.089215 NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01362 -0.09419 0.01820 -0.06649 + 1 Si 1 0.01363 -0.00358 0.08247 0.08255 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01363 -0.09420 0.01821 -0.06655 + 2 Si 1 0.01363 -0.00357 0.08247 0.08255 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01363 -0.09420 0.01828 -0.06650 + 3 Si 1 0.01363 -0.00357 0.08247 0.08255 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01364 -0.09420 0.01827 -0.06655 + 4 Si 1 0.01363 -0.00358 0.08247 0.08255 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23638 0.39226 -0.07596 0.27702 + 5 C 1 0.23637 0.01490 -0.34345 -0.34379 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23636 0.39224 -0.07595 0.27701 + 6 C 1 0.23637 0.01490 -0.34345 -0.34379 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23637 0.39225 -0.07595 0.27702 + 7 C 1 0.23637 0.01490 -0.34345 -0.34379 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23638 0.39226 -0.07594 0.27703 + 8 C 1 0.23637 0.01490 -0.34345 -0.34379 === DISTRIBUTION === @@ -5711,35 +5744,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01362 -0.04693 -0.09938 0.03927 + 1 Si 1 0.01363 -0.04035 -0.07837 0.07655 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01363 -0.04703 -0.09939 0.03929 + 2 Si 1 0.01363 -0.04034 -0.07837 0.07655 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01364 -0.04704 -0.09940 0.03927 + 3 Si 1 0.01363 -0.04034 -0.07837 0.07655 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01363 -0.04695 -0.09941 0.03929 + 4 Si 1 0.01363 -0.04035 -0.07837 0.07655 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23637 0.19566 0.41392 -0.16358 + 5 C 1 0.23637 0.16802 0.32638 -0.31878 s 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23638 0.19568 0.41392 -0.16358 + 6 C 1 0.23637 0.16802 0.32638 -0.31878 s - 7 C 0 0.00000 -0.00003 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23636 0.19567 0.41391 -0.16357 + 7 C 1 0.23637 0.16802 0.32638 -0.31877 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23637 0.19567 0.41392 -0.16357 + 8 C 1 0.23637 0.16802 0.32638 -0.31878 === DISTRIBUTION === @@ -5761,37 +5794,37 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01362 -0.05052 0.05843 0.08750 + 1 Si 1 0.01363 0.10949 -0.02618 0.03090 s - 2 Si 0 0.00000 -0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01363 -0.05048 0.05844 0.08756 + 2 Si 1 0.01363 0.10950 -0.02618 0.03091 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01363 -0.05047 0.05849 0.08751 + 3 Si 1 0.01363 0.10950 -0.02619 0.03090 s - 4 Si 0 0.00000 0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01364 -0.05053 0.05849 0.08756 + 4 Si 1 0.01363 0.10949 -0.02619 0.03091 s - 5 C 0 0.00000 -0.00003 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23636 0.21029 -0.24346 -0.36451 + 5 C 1 0.23637 -0.45598 0.10904 -0.12869 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23637 0.21030 -0.24346 -0.36452 + 6 C 1 0.23637 -0.45598 0.10904 -0.12869 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23638 0.21030 -0.24347 -0.36452 + 7 C 1 0.23637 -0.45598 0.10904 -0.12869 s - 8 C 0 0.00000 0.00002 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23636 0.21028 -0.24347 -0.36451 + 8 C 1 0.23637 -0.45598 0.10904 -0.12869 === DISTRIBUTION === @@ -5813,43 +5846,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.06734 0.24167 0.09447 0.00282 + 1 Si 1 0.06476 0.18453 -0.06862 0.16124 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.02685 0.13334 -0.09447 -0.01221 + 2 Si 1 0.14123 -0.26603 0.06862 0.25641 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.13532 -0.13333 0.34283 -0.00282 + 3 Si 1 0.09829 0.26603 0.03903 -0.16124 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17609 -0.24167 -0.34283 0.01221 + 4 Si 1 0.10132 -0.18452 -0.03903 -0.25641 s - 5 C 0 0.00000 -0.00000 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.07854 -0.25902 -0.07468 -0.07666 + 5 C 1 0.11455 -0.23489 -0.21511 0.11449 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.22104 0.27037 0.07467 -0.37732 + 6 C 1 0.11981 -0.27071 0.21511 -0.01583 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.08217 -0.27038 -0.05648 0.07666 + 7 C 1 0.19551 0.27071 -0.33032 -0.11449 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.21264 0.25901 0.05648 0.37732 + 8 C 1 0.16453 0.23489 0.33032 0.01583 === DISTRIBUTION === - 1(Si ) 0.0673 2(Si ) 0.0269 3(Si ) 0.1353 4(Si ) 0.1761 - 5(C ) 0.0785 6(C ) 0.2210 7(C ) 0.0822 8(C ) 0.2126 + 1(Si ) 0.0648 2(Si ) 0.1412 3(Si ) 0.0983 4(Si ) 0.1013 + 5(C ) 0.1146 6(C ) 0.1198 7(C ) 0.1955 8(C ) 0.1645 == ANGULAR MOMENTUM POPULATIONS === @@ -5865,43 +5898,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.04159 -0.08177 0.18675 -0.00528 + 1 Si 1 0.14878 -0.25176 -0.13429 -0.25954 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.18244 0.29368 -0.18675 -0.24762 + 2 Si 1 0.06713 -0.16470 0.13429 0.14825 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.09992 -0.29368 -0.11681 0.00528 + 3 Si 1 0.09941 0.16470 -0.07014 0.25954 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.08164 0.08177 0.11682 0.24761 + 4 Si 1 0.09028 0.25176 0.07014 -0.14825 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.11611 0.11074 0.08058 -0.31201 + 5 C 1 0.21086 0.19110 0.29953 0.29090 s - 6 C 0 0.00000 -0.00000 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.04776 0.19541 -0.08058 0.05547 + 6 C 1 0.13837 -0.05637 -0.29953 0.21325 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.27537 -0.19541 0.37394 0.31202 + 7 C 1 0.12549 0.05637 -0.19413 -0.29090 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.15517 -0.11074 -0.37394 -0.05548 + 8 C 1 0.11968 -0.19110 0.19413 -0.21325 === DISTRIBUTION === - 1(Si ) 0.0416 2(Si ) 0.1824 3(Si ) 0.0999 4(Si ) 0.0816 - 5(C ) 0.1161 6(C ) 0.0478 7(C ) 0.2754 8(C ) 0.1552 + 1(Si ) 0.1488 2(Si ) 0.0671 3(Si ) 0.0994 4(Si ) 0.0903 + 5(C ) 0.2109 6(C ) 0.1384 7(C ) 0.1255 8(C ) 0.1197 == ANGULAR MOMENTUM POPULATIONS === @@ -5917,43 +5950,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.02542 0.04369 -0.15331 0.00315 + 1 Si 1 0.07498 0.07657 -0.24102 -0.10500 s - 2 Si 0 0.00000 -0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.19628 -0.17942 0.15332 -0.37494 + 2 Si 1 0.06558 0.02181 0.24102 -0.08375 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.03681 0.17942 0.06785 -0.00315 + 3 Si 1 0.13183 -0.02181 0.34688 0.10500 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.14709 -0.04368 -0.06786 0.37494 + 4 Si 1 0.13321 -0.07657 -0.34688 0.08375 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.25569 0.27677 -0.36389 0.21604 + 5 C 1 0.09072 0.05017 -0.02029 0.29630 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.16513 0.17331 0.36390 -0.05172 + 6 C 1 0.20477 0.17833 0.02029 -0.41541 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.08551 -0.17332 0.09381 -0.21603 + 7 C 1 0.12171 -0.17833 -0.04600 -0.29630 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.08807 -0.27677 -0.09381 0.05171 + 8 C 1 0.17720 -0.05017 0.04600 0.41541 === DISTRIBUTION === - 1(Si ) 0.0254 2(Si ) 0.1963 3(Si ) 0.0368 4(Si ) 0.1471 - 5(C ) 0.2557 6(C ) 0.1651 7(C ) 0.0855 8(C ) 0.0881 + 1(Si ) 0.0750 2(Si ) 0.0656 3(Si ) 0.1318 4(Si ) 0.1332 + 5(C ) 0.0907 6(C ) 0.2048 7(C ) 0.1217 8(C ) 0.1772 == ANGULAR MOMENTUM POPULATIONS === @@ -5971,41 +6004,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17827 -0.20726 -0.06454 -0.36215 + 1 Si 1 0.12256 0.02152 -0.32565 0.12668 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.00598 0.04210 0.06453 0.00633 + 2 Si 1 0.13289 -0.01539 0.32565 -0.16310 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.15564 -0.04210 0.15073 0.36214 + 3 Si 1 0.06969 0.01539 -0.23109 -0.12668 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.06571 0.20726 -0.15072 -0.00633 + 4 Si 1 0.08046 -0.02152 0.23109 0.16310 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.21951 0.16320 0.37397 0.23026 + 5 C 1 0.17087 0.35903 -0.19774 0.05353 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.21235 0.26754 -0.37397 -0.03032 + 6 C 1 0.14201 -0.31495 0.19774 -0.06095 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.12979 -0.26754 -0.07210 -0.23026 + 7 C 1 0.12548 0.31495 0.15306 -0.05353 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.03275 -0.16320 0.07210 0.03032 + 8 C 1 0.15604 -0.35903 -0.15306 0.06095 === DISTRIBUTION === - 1(Si ) 0.1783 2(Si ) 0.0060 3(Si ) 0.1556 4(Si ) 0.0657 - 5(C ) 0.2195 6(C ) 0.2123 7(C ) 0.1298 8(C ) 0.0328 + 1(Si ) 0.1226 2(Si ) 0.1329 3(Si ) 0.0697 4(Si ) 0.0805 + 5(C ) 0.1709 6(C ) 0.1420 7(C ) 0.1255 8(C ) 0.1560 == ANGULAR MOMENTUM POPULATIONS === @@ -6021,43 +6054,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.15888 0.26629 0.13384 -0.26468 + 1 Si 1 0.09075 -0.22621 0.07732 0.18329 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.02786 -0.09905 -0.13382 -0.01188 + 2 Si 1 0.10209 -0.23833 -0.07732 -0.19826 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.11384 0.09904 -0.18432 0.26468 + 3 Si 1 0.10634 0.23833 0.12626 -0.18330 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.10502 -0.26629 0.18431 0.01188 + 4 Si 1 0.10642 0.22621 -0.12626 0.19826 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.13014 0.19796 -0.06812 -0.29380 + 5 C 1 0.16641 -0.11416 -0.23829 0.31081 s 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.03171 0.13684 0.06812 0.09134 + 6 C 1 0.13756 0.13228 0.23829 0.25156 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.24503 -0.13684 -0.37415 0.29380 + 7 C 1 0.16410 -0.13228 0.22362 -0.31081 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18752 -0.19796 0.37415 -0.09134 + 8 C 1 0.12632 0.11416 -0.22362 -0.25156 === DISTRIBUTION === - 1(Si ) 0.1589 2(Si ) 0.0279 3(Si ) 0.1138 4(Si ) 0.1050 - 5(C ) 0.1301 6(C ) 0.0317 7(C ) 0.2450 8(C ) 0.1875 + 1(Si ) 0.0907 2(Si ) 0.1021 3(Si ) 0.1063 4(Si ) 0.1064 + 5(C ) 0.1664 6(C ) 0.1376 7(C ) 0.1641 8(C ) 0.1263 == ANGULAR MOMENTUM POPULATIONS === @@ -6075,41 +6108,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.13690 0.14810 -0.33678 -0.03936 + 1 Si 1 0.10657 -0.21879 -0.09968 0.22084 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.16899 0.23451 0.33677 0.02402 + 2 Si 1 0.09948 0.21769 0.09968 0.20531 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.06687 -0.23452 -0.10162 0.03936 + 3 Si 1 0.10284 -0.21769 0.08176 -0.22084 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.03283 -0.14809 0.10162 -0.02402 + 4 Si 1 0.09670 0.21879 -0.08176 -0.20531 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.09161 0.27464 0.09067 -0.08925 + 5 C 1 0.13818 -0.24709 0.25479 0.11049 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.21361 -0.25608 -0.09067 -0.37392 + 6 C 1 0.14908 -0.26879 -0.25479 -0.10916 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.07373 0.25607 0.01395 0.08925 + 7 C 1 0.15931 0.26879 0.27359 -0.11049 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.21544 -0.27464 -0.01395 0.37393 + 8 C 1 0.14783 0.24709 -0.27359 0.10916 === DISTRIBUTION === - 1(Si ) 0.1369 2(Si ) 0.1690 3(Si ) 0.0669 4(Si ) 0.0328 - 5(C ) 0.0916 6(C ) 0.2136 7(C ) 0.0737 8(C ) 0.2154 + 1(Si ) 0.1066 2(Si ) 0.0995 3(Si ) 0.1028 4(Si ) 0.0967 + 5(C ) 0.1382 6(C ) 0.1491 7(C ) 0.1593 8(C ) 0.1478 == ANGULAR MOMENTUM POPULATIONS === @@ -6121,98 +6154,46 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18336E+01 E= 0.61404E-01 ( 1.671eV) +*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18337E+01 E= 0.61405E-01 ( 1.671eV) NO ATOM L POPULATION s - 1 Si 0 0.00225 -0.04748 + 1 Si 0 0.00149 -0.03859 px pz py - 1 Si 1 0.00000 0.00000 -0.00000 0.00002 + 1 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 2 Si 0 0.06218 -0.24936 - px pz py - 2 Si 1 0.00000 0.00000 0.00000 -0.00002 - s - 3 Si 0 0.01714 -0.13092 - px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00002 - s - 4 Si 0 0.18298 0.42776 - px pz py - 4 Si 1 0.00000 -0.00000 0.00000 -0.00001 - s - 5 C 0 0.00000 -0.00001 - px pz py - 5 C 1 0.18386 0.31703 -0.24746 -0.14873 - s - 6 C 0 0.00000 0.00000 - px pz py - 6 C 1 0.18386 -0.31702 -0.24746 0.14873 - s - 7 C 0 0.00000 -0.00001 - px pz py - 7 C 1 0.18386 -0.31702 0.24746 -0.14873 - s - 8 C 0 0.00000 0.00000 - px pz py - 8 C 1 0.18386 0.31702 0.24746 0.14873 - - -=== DISTRIBUTION === - - 1(Si ) 0.0023 2(Si ) 0.0622 3(Si ) 0.0171 4(Si ) 0.1830 - 5(C ) 0.1839 6(C ) 0.1839 7(C ) 0.1839 8(C ) 0.1839 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2646 0.7354 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18337E+01 E= 0.61404E-01 ( 1.671eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00189 -0.04348 - px pz py - 1 Si 1 0.00000 -0.00000 0.00000 -0.00001 - s - 2 Si 0 0.11568 0.34012 + 2 Si 0 0.13006 0.36064 px pz py 2 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 3 Si 0 0.14080 -0.37524 + 3 Si 0 0.13136 -0.36244 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00001 + 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 s - 4 Si 0 0.00618 0.07859 + 4 Si 0 0.00163 0.04039 px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 0.00001 + 4 Si 1 0.00000 -0.00000 -0.00000 0.00000 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18386 0.02928 0.24730 -0.34907 + 5 C 1 0.18386 0.00150 0.26848 -0.33433 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18386 -0.02927 0.24730 0.34907 + 6 C 1 0.18386 -0.00150 0.26848 0.33433 s - 7 C 0 0.00000 -0.00000 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18386 -0.02928 -0.24730 -0.34907 + 7 C 1 0.18386 -0.00150 -0.26848 -0.33433 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18386 0.02927 -0.24730 0.34907 + 8 C 1 0.18386 0.00150 -0.26848 0.33433 === DISTRIBUTION === - 1(Si ) 0.0019 2(Si ) 0.1157 3(Si ) 0.1408 4(Si ) 0.0062 + 1(Si ) 0.0015 2(Si ) 0.1301 3(Si ) 0.1314 4(Si ) 0.0016 5(C ) 0.1839 6(C ) 0.1839 7(C ) 0.1839 8(C ) 0.1839 @@ -6225,46 +6206,46 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18337E+01 E= 0.61404E-01 ( 1.671eV) +*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18337E+01 E= 0.61405E-01 ( 1.671eV) NO ATOM L POPULATION s - 1 Si 0 0.19427 0.44076 + 1 Si 0 0.14074 0.37516 px pz py - 1 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s - 2 Si 0 0.02055 -0.14337 + 2 Si 0 0.00064 0.02521 px pz py - 2 Si 1 0.00000 0.00000 -0.00000 0.00001 + 2 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 3 Si 0 0.04047 -0.20117 + 3 Si 0 0.00286 -0.05352 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 4 Si 0 0.00926 -0.09622 + 4 Si 0 0.12031 -0.34685 px pz py 4 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18386 0.28723 0.24793 0.19973 + 5 C 1 0.18386 0.02359 0.33377 0.26814 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18386 -0.28723 0.24792 -0.19974 + 6 C 1 0.18386 -0.02360 0.33377 -0.26814 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18386 -0.28723 -0.24793 0.19974 + 7 C 1 0.18386 -0.02360 -0.33378 0.26814 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18386 0.28723 -0.24793 -0.19974 + 8 C 1 0.18386 0.02360 -0.33378 -0.26814 === DISTRIBUTION === - 1(Si ) 0.1943 2(Si ) 0.0206 3(Si ) 0.0405 4(Si ) 0.0093 + 1(Si ) 0.1407 2(Si ) 0.0006 3(Si ) 0.0029 4(Si ) 0.1203 5(C ) 0.1839 6(C ) 0.1839 7(C ) 0.1839 8(C ) 0.1839 @@ -6277,151 +6258,203 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25391E+01 E=-0.20270E-01 ( -0.552eV) +*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18337E+01 E= 0.61405E-01 ( 1.671eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.05618 0.23702 + px pz py + 1 Si 1 0.00000 0.00000 -0.00000 0.00000 + s + 2 Si 0 0.06771 -0.26022 + px pz py + 2 Si 1 0.00000 0.00000 -0.00000 -0.00000 + s + 3 Si 0 0.06418 -0.25335 + px pz py + 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + s + 4 Si 0 0.07647 0.27654 + px pz py + 4 Si 1 0.00000 -0.00000 0.00000 -0.00000 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.18386 0.42814 -0.01933 -0.01361 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.18386 -0.42814 -0.01933 0.01361 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.18386 -0.42814 0.01933 -0.01361 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.18386 0.42814 0.01933 0.01361 + + +=== DISTRIBUTION === + + 1(Si ) 0.0562 2(Si ) 0.0677 3(Si ) 0.0642 4(Si ) 0.0765 + 5(C ) 0.1839 6(C ) 0.1839 7(C ) 0.1839 8(C ) 0.1839 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2645 0.7355 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25391E+01 E=-0.20269E-01 ( -0.552eV) NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17216 0.28622 0.27740 0.11528 + 1 Si 1 0.17216 -0.19395 0.10496 0.35147 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17216 -0.28622 0.27740 -0.11528 - s - 3 Si 0 0.00000 -0.00000 - px pz py - 3 Si 1 0.17216 -0.28622 -0.27740 0.11528 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.17216 0.28622 -0.27740 -0.11528 - s - 5 C 0 0.20838 -0.45649 - px pz py - 5 C 1 0.00000 0.00000 0.00000 0.00001 - s - 6 C 0 0.00696 0.08344 - px pz py - 6 C 1 0.00000 -0.00000 0.00001 0.00000 - s - 7 C 0 0.09088 0.30146 - px pz py - 7 C 1 0.00000 0.00001 -0.00000 -0.00000 - s - 8 C 0 0.00512 0.07159 - px pz py - 8 C 1 0.00000 -0.00000 0.00000 0.00000 - - -=== DISTRIBUTION === - - 1(Si ) 0.1722 2(Si ) 0.1722 3(Si ) 0.1722 4(Si ) 0.1722 - 5(C ) 0.2084 6(C ) 0.0070 7(C ) 0.0909 8(C ) 0.0051 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.3113 0.6887 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25391E+01 E=-0.20270E-01 ( -0.552eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.17216 -0.13132 -0.02767 0.39262 - s - 2 Si 0 0.00000 0.00001 - px pz py - 2 Si 1 0.17216 0.13132 -0.02767 -0.39262 - s - 3 Si 0 0.00000 -0.00000 - px pz py - 3 Si 1 0.17216 0.13132 0.02767 0.39262 - s - 4 Si 0 0.00000 -0.00001 - px pz py - 4 Si 1 0.17216 -0.13132 0.02767 -0.39262 - s - 5 C 0 0.02468 -0.15709 - px pz py - 5 C 1 0.00000 -0.00001 0.00001 0.00001 - s - 6 C 0 0.03775 0.19430 - px pz py - 6 C 1 0.00000 0.00001 0.00001 0.00001 - s - 7 C 0 0.13757 -0.37090 - px pz py - 7 C 1 0.00000 0.00000 -0.00001 0.00001 - s - 8 C 0 0.11135 0.33369 - px pz py - 8 C 1 0.00000 -0.00001 -0.00001 0.00001 - - -=== DISTRIBUTION === - - 1(Si ) 0.1722 2(Si ) 0.1722 3(Si ) 0.1722 4(Si ) 0.1722 - 5(C ) 0.0247 6(C ) 0.0378 7(C ) 0.1376 8(C ) 0.1113 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.3113 0.6887 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25391E+01 E=-0.20270E-01 ( -0.552eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.17216 -0.27018 0.30732 -0.06871 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.17216 0.27018 0.30732 0.06871 + 2 Si 1 0.17216 0.19395 0.10496 -0.35147 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17216 0.27018 -0.30732 -0.06871 + 3 Si 1 0.17216 0.19395 -0.10496 0.35147 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17216 -0.27018 -0.30732 0.06871 + 4 Si 1 0.17216 -0.19395 -0.10496 -0.35147 s - 5 C 0 0.00045 0.02122 + 5 C 0 0.03115 -0.17649 px pz py - 5 C 1 0.00000 -0.00000 -0.00000 0.00000 + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 6 C 0 0.18879 -0.43450 + 6 C 0 0.00125 0.03534 px pz py - 6 C 1 0.00000 0.00000 0.00001 -0.00001 + 6 C 1 0.00000 0.00000 0.00000 -0.00000 s - 7 C 0 0.00507 0.07117 + 7 C 0 0.08771 -0.29616 px pz py - 7 C 1 0.00000 -0.00000 0.00000 -0.00000 + 7 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 8 C 0 0.11704 0.34211 + 8 C 0 0.19124 0.43731 px pz py - 8 C 1 0.00000 0.00000 0.00001 0.00000 + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 === DISTRIBUTION === 1(Si ) 0.1722 2(Si ) 0.1722 3(Si ) 0.1722 4(Si ) 0.1722 - 5(C ) 0.0005 6(C ) 0.1888 7(C ) 0.0051 8(C ) 0.1170 + 5(C ) 0.0311 6(C ) 0.0012 7(C ) 0.0877 8(C ) 0.1912 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3113 0.6887 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25391E+01 E=-0.20269E-01 ( -0.552eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.17216 -0.16552 -0.37984 0.02210 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.17216 0.16552 -0.37984 -0.02210 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.17216 0.16552 0.37984 0.02210 + s + 4 Si 0 0.00000 0.00000 + px pz py + 4 Si 1 0.17216 -0.16552 0.37984 -0.02210 + s + 5 C 0 0.12379 0.35184 + px pz py + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 + s + 6 C 0 0.02527 0.15897 + px pz py + 6 C 1 0.00000 0.00000 -0.00000 0.00000 + s + 7 C 0 0.14558 -0.38155 + px pz py + 7 C 1 0.00000 0.00000 0.00000 -0.00000 + s + 8 C 0 0.01671 -0.12925 + px pz py + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 + + +=== DISTRIBUTION === + + 1(Si ) 0.1722 2(Si ) 0.1722 3(Si ) 0.1722 4(Si ) 0.1722 + 5(C ) 0.1238 6(C ) 0.0253 7(C ) 0.1456 8(C ) 0.0167 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3113 0.6887 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25391E+01 E=-0.20269E-01 ( -0.552eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.17216 0.32734 -0.12988 0.21942 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.17216 -0.32734 -0.12988 -0.21942 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.17216 -0.32734 0.12988 0.21942 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17216 0.32734 0.12988 -0.21942 + s + 5 C 0 0.07857 -0.28031 + px pz py + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 + s + 6 C 0 0.20699 0.45496 + px pz py + 6 C 1 0.00000 -0.00000 0.00000 -0.00000 + s + 7 C 0 0.00022 -0.01476 + px pz py + 7 C 1 0.00000 0.00000 -0.00000 0.00000 + s + 8 C 0 0.02557 -0.15989 + px pz py + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 + + +=== DISTRIBUTION === + + 1(Si ) 0.1722 2(Si ) 0.1722 3(Si ) 0.1722 4(Si ) 0.1722 + 5(C ) 0.0786 6(C ) 0.2070 7(C ) 0.0002 8(C ) 0.0256 == ANGULAR MOMENTUM POPULATIONS === @@ -6439,7 +6472,7 @@ NO ATOM L POPULATION s 1 Si 0 0.15175 -0.38955 px pz py - 1 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s 2 Si 0 0.15175 -0.38955 px pz py @@ -6447,11 +6480,11 @@ NO ATOM L POPULATION s 3 Si 0 0.15175 -0.38955 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 s 4 Si 0 0.15175 -0.38955 px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 s 5 C 0 0.09825 -0.31344 px pz py @@ -6459,15 +6492,15 @@ NO ATOM L POPULATION s 6 C 0 0.09825 -0.31344 px pz py - 6 C 1 0.00000 -0.00000 0.00000 -0.00000 + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 s 7 C 0 0.09825 -0.31344 px pz py - 7 C 1 0.00000 -0.00000 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 -0.00000 0.00000 s 8 C 0 0.09825 -0.31344 px pz py - 8 C 1 0.00000 0.00000 -0.00000 -0.00000 + 8 C 1 0.00000 -0.00000 0.00000 -0.00000 === DISTRIBUTION === @@ -6480,22 +6513,22 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51593 0.35016 1.16577 - 1 Si DOWN 1.51593 0.35016 1.16577 - 2 Si UP 1.51594 0.35016 1.16578 - 2 Si DOWN 1.51594 0.35016 1.16578 - 3 Si UP 1.51594 0.35016 1.16578 - 3 Si DOWN 1.51594 0.35016 1.16578 - 4 Si UP 1.51595 0.35017 1.16578 - 4 Si DOWN 1.51595 0.35017 1.16578 + 1 Si UP 1.51594 0.35016 1.16577 + 1 Si DOWN 1.51594 0.35016 1.16577 + 2 Si UP 1.51594 0.35016 1.16577 + 2 Si DOWN 1.51594 0.35016 1.16577 + 3 Si UP 1.51594 0.35016 1.16577 + 3 Si DOWN 1.51594 0.35016 1.16577 + 4 Si UP 1.51594 0.35016 1.16577 + 4 Si DOWN 1.51594 0.35016 1.16577 5 C UP 2.48406 0.33176 2.15230 5 C DOWN 2.48406 0.33176 2.15230 6 C UP 2.48406 0.33176 2.15230 @@ -6513,7 +6546,7 @@ NO ATOM SPIN TOTAL s p d f UP 17.05% 82.95% 0.00% 0.00% UP 17.05% 82.95% 0.00% 0.00% TOTAL 17.05% 82.95% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -6522,72 +6555,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -2.425 4.000 1.575 - 2 Si -2.424 4.000 1.576 - 3 Si -2.412 4.000 1.588 - 4 Si -2.430 4.000 1.570 - 5 C -5.570 4.000 -1.570 - 6 C -5.580 4.000 -1.580 - 7 C -5.580 4.000 -1.580 - 8 C -5.580 4.000 -1.580 - Total Q -32.000 32.000 -0.000 - - + 1 Si -2.602 4.000 1.398 + 2 Si -2.602 4.000 1.398 + 3 Si -2.602 4.000 1.398 + 4 Si -2.602 4.000 1.398 + 5 C -5.398 4.000 -1.398 + 6 C -5.398 4.000 -1.398 + 7 C -5.398 4.000 -1.398 + 8 C -5.398 4.000 -1.398 + Total Q -32.000 32.000 0.000 + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 0.297 1.537 -4.258 - 2 Si 4.000 0.305 1.522 -4.251 - 3 Si 4.000 0.509 1.156 -4.077 - 4 Si 4.000 0.216 1.683 -4.328 - 5 C 4.000 -2.613 5.591 -8.548 - 6 C 4.000 -2.754 5.849 -8.675 - 7 C 4.000 -2.756 5.851 -8.675 - 8 C 4.000 -2.763 5.865 -8.682 + 1 Si 4.000 2.158 -1.358 -3.402 + 2 Si 4.000 2.158 -1.358 -3.402 + 3 Si 4.000 2.158 -1.358 -3.402 + 4 Si 4.000 2.158 -1.358 -3.402 + 5 C 4.000 1.985 -2.312 -5.071 + 6 C 4.000 1.985 -2.312 -5.071 + 7 C 4.000 1.985 -2.312 -5.071 + 8 C 4.000 1.985 -2.312 -5.071 === Electric Field at Atoms === - 1 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + 1 Si Atomic Electric Field =( -0.00000 0.00000 -0.00000 ) + (ion) =( 0.00000 -0.00000 0.00000 ) + (electronic) =( -0.00000 0.00000 -0.00000 ) + 2 Si Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 3 Si Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) + (ion) =( 0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 0.00000 ) + 4 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) (ion) =( -0.00000 0.00000 0.00000 ) (electronic) =( 0.00000 -0.00000 -0.00000 ) - 2 Si Atomic Electric Field =( 0.00000 0.00001 0.00000 ) - (ion) =( -0.00000 -0.00001 -0.00000 ) - (electronic) =( 0.00000 0.00002 0.00000 ) - 3 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + 5 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 0.00000 ) + 6 C Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( -0.00000 0.00000 -0.00000 ) + 7 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 8 C Atomic Electric Field =( -0.00000 0.00000 -0.00000 ) (ion) =( 0.00000 -0.00000 -0.00000 ) (electronic) =( -0.00000 0.00000 0.00000 ) - 4 Si Atomic Electric Field =( -0.00000 -0.00001 -0.00000 ) - (ion) =( 0.00000 0.00001 0.00000 ) - (electronic) =( -0.00000 -0.00002 -0.00000 ) - 5 C Atomic Electric Field =( -0.00000 -0.00003 -0.00002 ) - (ion) =( 0.00000 0.00001 0.00001 ) - (electronic) =( -0.00001 -0.00004 -0.00003 ) - 6 C Atomic Electric Field =( 0.00001 0.00003 -0.00002 ) - (ion) =( -0.00000 -0.00001 0.00001 ) - (electronic) =( 0.00001 0.00004 -0.00003 ) - 7 C Atomic Electric Field =( 0.00000 -0.00003 0.00002 ) - (ion) =( -0.00001 0.00001 -0.00001 ) - (electronic) =( 0.00001 -0.00004 0.00003 ) - 8 C Atomic Electric Field =( -0.00001 0.00002 0.00002 ) - (ion) =( 0.00000 -0.00001 -0.00001 ) - (electronic) =( -0.00001 0.00004 0.00003 ) output psi filename:./SiC.stress.movecs @@ -6595,35 +6628,40 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.479822E+00 - main loop : 0.606925E+00 - epilogue : 0.389262E+00 - total : 0.147601E+01 - cputime/step: 0.126443E-01 ( 48 evalulations, 21 linesearches) + prologue : 0.133421E+00 + main loop : 0.484560E+01 + epilogue : 0.160287E+00 + total : 0.513931E+01 + cputime/step: 0.621231E-02 ( 780 evalulations, 112 linesearches) Time spent doing total step percent - total time : 0.148304E+01 0.308967E-01 100.0 % - i/o time : 0.408177E+00 0.850369E-02 27.5 % - FFTs : 0.158515E-01 0.330239E-03 1.1 % - dot products : 0.575021E-01 0.119796E-02 3.9 % - geodesic : 0.112394E+00 0.234154E-02 7.6 % - ffm_dgemm : 0.130680E-01 0.272250E-03 0.9 % - fmf_dgemm : 0.887600E-01 0.184917E-02 6.0 % - m_diagonalize : 0.251673E-02 0.524318E-04 0.2 % - exchange correlation : 0.379281E-01 0.790169E-03 2.6 % - local pseudopotentials : 0.929832E-04 0.193715E-05 0.0 % - non-local pseudopotentials : 0.105358E+00 0.219496E-02 7.1 % - hartree potentials : 0.135800E-02 0.282916E-04 0.1 % - ion-ion interaction : 0.133355E+00 0.277823E-02 9.0 % - structure factors : 0.259925E-01 0.541511E-03 1.8 % - phase factors : 0.169267E-04 0.352640E-06 0.0 % - masking and packing : 0.341439E-01 0.711332E-03 2.3 % - queue fft : 0.155261E+00 0.323460E-02 10.5 % - queue fft (serial) : 0.105376E+00 0.219534E-02 7.1 % - queue fft (message passing): 0.450536E-01 0.938617E-03 3.0 % - - >>> JOB COMPLETED AT Fri May 17 10:59:19 2013 <<< + total time : 0.514135E+01 0.659147E-02 100.0 % + i/o time : 0.126948E+00 0.162753E-03 2.5 % + FFTs : 0.239276E+00 0.306764E-03 4.7 % + dot products : 0.411406E+00 0.527444E-03 8.0 % + geodesic : 0.545091E+00 0.698835E-03 10.6 % + ffm_dgemm : 0.482641E-01 0.618770E-04 0.9 % + fmf_dgemm : 0.119173E+00 0.152785E-03 2.3 % + mmm_dgemm : 0.485156E-02 0.621995E-05 0.1 % + m_diagonalize : 0.916786E-02 0.117537E-04 0.2 % + exchange correlation : 0.228032E+00 0.292348E-03 4.4 % + local pseudopotentials : 0.501150E-04 0.642500E-07 0.0 % + non-local pseudopotentials : 0.299469E+00 0.383934E-03 5.8 % + hartree potentials : 0.132724E-01 0.170158E-04 0.3 % + ion-ion interaction : 0.492132E-01 0.630938E-04 1.0 % + structure factors : 0.408044E-01 0.523134E-04 0.8 % + phase factors : 0.166560E-04 0.213538E-07 0.0 % + masking and packing : 0.872347E+00 0.111839E-02 17.0 % + queue fft : 0.315966E+01 0.405084E-02 61.5 % + queue fft (serial) : 0.673644E+00 0.863646E-03 13.1 % + queue fft (message passing): 0.245155E+01 0.314302E-02 47.7 % + non-local psp FFM : 0.192353E+00 0.246606E-03 3.7 % + non-local psp FMF : 0.695657E-01 0.891868E-04 1.4 % + non-local psp FFM A : 0.178378E-01 0.228690E-04 0.3 % + non-local psp FFM B : 0.139023E+00 0.178235E-03 2.7 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:31 2023 <<< Line search: step= 1.00 grad=-2.9D-04 hess= 1.5D-05 energy= -38.355761 mode=restrict new step= 4.00 predicted energy= -38.356397 @@ -6631,54 +6669,54 @@ Time spent doing total step percent -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 4.10583469 4.10580751 4.10581436 - 2 Si 14.0000 0.00000957 0.00016606 4.10585874 - 3 Si 14.0000 8.21166445 4.10586770 0.00000150 - 4 Si 14.0000 4.10583931 8.21150900 8.21167148 - 5 C 6.0000 6.15887358 6.15882894 6.15864881 - 6 C 6.0000 2.05301955 2.05285803 6.15898601 - 7 C 6.0000 2.05276751 6.15885829 2.05300306 - 8 C 6.0000 6.15868778 2.05280771 2.05270648 - + 1 Si 14.0000 4.10583346 4.10583533 4.10582245 + 2 Si 14.0000 0.00000065 0.00000514 4.10584796 + 3 Si 14.0000 8.21166984 4.10583505 0.00000324 + 4 Si 14.0000 4.10583701 8.21166508 8.21166732 + 5 C 6.0000 6.15874981 6.15874075 6.15874739 + 6 C 6.0000 2.05292818 2.05292807 6.15875867 + 7 C 6.0000 2.05290621 6.15876562 2.05291928 + 8 C 6.0000 6.15875593 2.05290611 2.05291566 + Lattice Parameters ------------------ - + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 8.212 0.000 -0.000 > + + a1=< 8.212 0.000 0.000 > a2=< 0.000 8.212 -0.000 > - a3=< -0.000 -0.000 8.212 > + a3=< 0.000 -0.000 8.212 > a= 8.212 b= 8.212 c= 8.212 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 553.7 - + reciprocal lattice vectors in a.u. - - b1=< 0.765 -0.000 0.000 > + + b1=< 0.765 -0.000 -0.000 > b2=< -0.000 0.765 0.000 > - b3=< 0.000 0.000 0.765 > - + b3=< -0.000 0.000 0.765 > + Atomic Mass ----------- - + Si 27.976930 C 12.000000 - - + + **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -6689,13 +6727,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:19 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:31 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -6709,18 +6749,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -6736,7 +6769,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -6744,36 +6777,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default - lattice: a1=< 8.212 0.000 -0.000 > + lattice: a1=< 8.212 0.000 0.000 > a2=< 0.000 8.212 -0.000 > - a3=< -0.000 -0.000 8.212 > - reciprocal: b1=< 0.765 -0.000 0.000 > + a3=< 0.000 -0.000 8.212 > + reciprocal: b1=< 0.765 -0.000 -0.000 > b2=< -0.000 0.765 0.000 > - b3=< 0.000 0.000 0.765 > + b3=< -0.000 0.000 0.765 > lattice: a= 8.212 b= 8.212 c= 8.212 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 553.7 - density cutoff= 18.605 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.605 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.61 and 8 - madelung= 1.76011888 + density cutoff= 18.605 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.605 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.61 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.09411387) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -6784,109 +6817,122 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:20 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:31 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835639438E+02 -0.75132E-06 0.31032E-04 - 20 -0.3835639543E+02 -0.13523E-07 0.10170E-07 - 30 -0.3835639545E+02 -0.18828E-08 0.80892E-09 - 40 -0.3835639546E+02 -0.24505E-09 0.12686E-08 - 50 -0.3835639546E+02 -0.13821E-09 0.25473E-11 + 10 -0.3835639349E+02 -0.10290E-05 0.31416E-04 + 20 -0.3835639536E+02 -0.32692E-07 0.47346E-07 + 30 -0.3835639540E+02 -0.35527E-14 0.22381E-08 + 40 -0.3835639552E+02 -0.11030E-08 0.11955E-08 + - 10 steepest descent iterations performed + 50 -0.3835639555E+02 0.00000E+00 0.81533E-09 + 60 -0.3835639556E+02 -0.15466E-09 0.41387E-09 + - 10 steepest descent iterations performed + 70 -0.3835639556E+02 -0.45350E-11 0.16242E-09 + 80 -0.3835639556E+02 -0.36742E-10 0.93826E-10 + - 10 steepest descent iterations performed + 90 -0.3835639556E+02 -0.62741E-11 0.57406E-10 + 100 -0.3835639556E+02 -0.24063E-10 0.35849E-10 + - 10 steepest descent iterations performed + 110 -0.3835639556E+02 -0.31726E-11 0.19624E-10 + 120 -0.3835639556E+02 -0.17167E-10 0.36915E-10 + - 10 steepest descent iterations performed + 130 -0.3835639556E+02 -0.41567E-12 0.21558E-10 + 140 -0.3835639556E+02 -0.12369E-10 0.30898E-10 + - 10 steepest descent iterations performed + 150 -0.3835639557E+02 -0.18794E-11 0.14240E-10 + 160 -0.3835639557E+02 -0.14424E-11 0.48304E-11 + 170 -0.3835639557E+02 -0.81890E-12 0.73732E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:21 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:37 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835639546E+02 ( -0.47945E+01/ion) - total orbital energy: 0.4897983482E+01 ( 0.30612E+00/electron) - hartree energy : 0.5043606689E+01 ( 0.31523E+00/electron) - exc-corr energy : -0.1228336022E+02 ( -0.76771E+00/electron) - ion-ion energy : -0.4198353210E+02 ( -0.52479E+01/ion) + total energy : -0.3835639557E+02 ( -0.47945E+01/ion) + total orbital energy: 0.4897996504E+01 ( 0.30612E+00/electron) + hartree energy : 0.5043603778E+01 ( 0.31523E+00/electron) + exc-corr energy : -0.1228336328E+02 ( -0.76771E+00/electron) + ion-ion energy : -0.4198354911E+02 ( -0.52479E+01/ion) - kinetic (planewave) : 0.2417692851E+02 ( 0.15111E+01/electron) - V_local (planewave) : -0.1590869914E+02 ( -0.99429E+00/electron) - V_nl (planewave) : 0.2598660795E+01 ( 0.16242E+00/electron) - V_Coul (planewave) : 0.1008721338E+02 ( 0.63045E+00/electron) - V_xc. (planewave) : -0.1605612007E+02 ( -0.10035E+01/electron) - Virial Coefficient : -0.7974108465E+00 + kinetic (planewave) : 0.2417694276E+02 ( 0.15111E+01/electron) + V_local (planewave) : -0.1590869249E+02 ( -0.99429E+00/electron) + V_nl (planewave) : 0.2598662783E+01 ( 0.16242E+00/electron) + V_Coul (planewave) : 0.1008720756E+02 ( 0.63045E+00/electron) + V_xc. (planewave) : -0.1605612410E+02 ( -0.10035E+01/electron) + Virial Coefficient : -0.7974104272E+00 orbital energies: - 0.3629945E+00 ( 9.878eV) - 0.3629945E+00 ( 9.878eV) - 0.3629944E+00 ( 9.878eV) - 0.2389326E+00 ( 6.502eV) - 0.2389313E+00 ( 6.502eV) - 0.2389301E+00 ( 6.502eV) - 0.2389260E+00 ( 6.502eV) - 0.2389253E+00 ( 6.502eV) - 0.2389238E+00 ( 6.501eV) - 0.6404230E-01 ( 1.743eV) - 0.6404017E-01 ( 1.743eV) - 0.6403910E-01 ( 1.743eV) - -0.1759012E-01 ( -0.479eV) - -0.1759013E-01 ( -0.479eV) - -0.1759013E-01 ( -0.479eV) - -0.2129120E+00 ( -5.794eV) + 0.3629950E+00 ( 9.878eV) + 0.3629949E+00 ( 9.878eV) + 0.3629949E+00 ( 9.878eV) + 0.2389289E+00 ( 6.502eV) + 0.2389288E+00 ( 6.502eV) + 0.2389286E+00 ( 6.502eV) + 0.2389286E+00 ( 6.502eV) + 0.2389284E+00 ( 6.502eV) + 0.2389283E+00 ( 6.502eV) + 0.6404093E-01 ( 1.743eV) + 0.6404092E-01 ( 1.743eV) + 0.6404089E-01 ( 1.743eV) + -0.1758974E-01 ( -0.479eV) + -0.1758975E-01 ( -0.479eV) + -0.1758977E-01 ( -0.479eV) + -0.2129118E+00 ( -5.794eV) - Total PSPW energy : -0.3835639546E+02 + Total PSPW energy : -0.3835639557E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, -0.0000 ) -crystal ( 0.0000, 0.0000, -0.0000 ) - - -== Crystal Dipole == - -mu = ( -0.0000, -0.0001, -0.0001 ) au -|mu| = 0.0001 au, 0.0003 Debye +spin up ( 0.0000, -0.0000, 0.0000 ) +spin down ( 0.0000, -0.0000, 0.0000 ) + total ( 0.0000, -0.0000, 0.0000 ) +ionic ( -0.0000, -0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, -0.0001, -0.0001 ) au -|mu| = 0.0001 au, 0.0003 Debye +mu = ( -0.0000, 0.0000, -0.0000 ) au +|mu| = 0.0000 au, 0.0001 Debye -Translation force removed: ( -0.00000 -0.00000 0.00000) +Translation force removed: ( 0.00000 -0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( 0.00000 0.00000 0.00000 ) - 2 Si ( -0.00000 -0.00002 -0.00000 ) - 3 Si ( 0.00000 -0.00000 -0.00000 ) - 4 Si ( -0.00000 0.00002 0.00000 ) - 5 C ( -0.00003 -0.00002 0.00001 ) - 6 C ( -0.00002 0.00002 -0.00005 ) - 7 C ( 0.00003 -0.00003 -0.00001 ) - 8 C ( 0.00001 0.00003 0.00005 ) - C.O.M. ( 0.00000 -0.00000 0.00000 ) + 1 Si ( 0.000000 -0.000000 0.000002 ) + 2 Si ( -0.000000 -0.000001 -0.000002 ) + 3 Si ( 0.000000 -0.000000 -0.000000 ) + 4 Si ( -0.000000 0.000001 0.000000 ) + 5 C ( 0.000001 0.000004 0.000002 ) + 6 C ( -0.000003 -0.000003 -0.000002 ) + 7 C ( 0.000003 -0.000004 -0.000001 ) + 8 C ( -0.000001 0.000004 0.000000 ) + C.O.M. ( 0.000000 0.000000 0.000000 ) =============================================== - |F| = 0.104042E-03 - |F|/nion = 0.130052E-04 - max|Fatom|= 0.570317E-04 ( 0.003eV/Angstrom) + |F| = 0.932015E-05 + |F|/nion = 0.116502E-05 + max|Fatom|= 0.511472E-05 ( 0.000eV/Angstrom) - pseudopotential is not correctly formatted:Si.vpp2 - + pseudopotential is not correctly formatted: + Si.vpp2 + Outputing formatted_stress_filename: ./Si.vpp2 - pseudopotential is not correctly formatted:C.vpp2 - + pseudopotential is not correctly formatted: + C.vpp2 + Outputing formatted_stress_filename: ./C.vpp2 @@ -6896,69 +6942,71 @@ Translation force removed: ( -0.00000 -0.00000 0.00000) ============= total gradient ============== - S = ( 0.00777 0.00000 -0.00000 ) - ( 0.00000 0.00777 0.00000 ) - ( -0.00000 0.00000 0.00777 ) + S = ( 0.00777 -0.00000 0.00000 ) + ( -0.00000 0.00777 -0.00000 ) + ( 0.00000 -0.00000 0.00777 ) =================================================== - |S| = 0.13454E-01 + |S| = 0.13452E-01 pressure = 0.777E-02 au - = 0.229E+01 Mbar - = 0.229E+03 GPa + = 0.228E+01 Mbar + = 0.228E+03 GPa = 0.226E+07 atm - + dE/da = 0.00777 dE/db = 0.00777 dE/dc = 0.00777 - dE/dalpha = -0.00000 - dE/dbeta = 0.00000 - dE/dgamma = -0.00000 - - atomic orbitals are not correctly formatted:Si.aorb - + dE/dalpha = 0.00000 + dE/dbeta = -0.00000 + dE/dgamma = 0.00000 + + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si 2.172713 2.172699 2.172703 -Si 0.000005 0.000088 -2.172703 -Si -0.000005 -2.172698 0.000001 -Si -2.172713 -0.000087 -0.000001 -C -1.086295 -1.086318 -1.086414 -C 1.086411 1.086325 -1.086235 -C 1.086277 -1.086303 1.086402 -C -1.086393 1.086299 1.086245 + + 8 + +Si 2.172713 -2.172713 2.172707 +Si 0.000000 0.000003 -2.172707 +Si -0.000001 2.172713 0.000002 +Si -2.172713 -0.000003 -0.000002 +C -1.086359 -1.086363 -1.086360 +C 1.086362 1.086362 -1.086354 +C 1.086351 -1.086350 1.086358 +C -1.086355 1.086351 1.086356 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -6976,41 +7024,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01347 -0.08468 -0.06974 0.03792 + 1 Si 1 0.01346 -0.01352 -0.07254 0.08950 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01344 -0.08448 -0.06977 0.03788 + 2 Si 1 0.01346 -0.01352 -0.07254 0.08950 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01345 -0.08446 -0.06983 0.03791 + 3 Si 1 0.01346 -0.01352 -0.07254 0.08950 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01346 -0.08461 -0.06977 0.03789 + 4 Si 1 0.01346 -0.01351 -0.07254 0.08950 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23655 0.35456 0.29256 -0.15891 + 5 C 1 0.23654 0.05668 0.30416 -0.37526 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23651 0.35452 0.29254 -0.15889 + 6 C 1 0.23654 0.05668 0.30416 -0.37526 s - 7 C 0 0.00000 0.00004 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23656 0.35454 0.29258 -0.15892 + 7 C 1 0.23655 0.05668 0.30416 -0.37526 s - 8 C 0 0.00000 -0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23655 0.35455 0.29256 -0.15893 + 8 C 1 0.23654 0.05668 0.30416 -0.37526 === DISTRIBUTION === - 1(Si ) 0.0135 2(Si ) 0.0134 3(Si ) 0.0134 4(Si ) 0.0135 - 5(C ) 0.2366 6(C ) 0.2365 7(C ) 0.2366 8(C ) 0.2366 + 1(Si ) 0.0135 2(Si ) 0.0135 3(Si ) 0.0135 4(Si ) 0.0135 + 5(C ) 0.2365 6(C ) 0.2365 7(C ) 0.2365 8(C ) 0.2365 == ANGULAR MOMENTUM POPULATIONS === @@ -7026,43 +7074,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00001 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01348 -0.00724 0.06203 0.09787 + 1 Si 1 0.01346 0.00673 -0.09046 -0.07230 s - 2 Si 0 0.00000 0.00003 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01345 -0.00738 0.06201 0.09771 + 2 Si 1 0.01346 0.00673 -0.09046 -0.07230 s - 3 Si 0 0.00000 0.00001 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01347 -0.00741 0.06195 0.09784 + 3 Si 1 0.01346 0.00674 -0.09046 -0.07230 s - 4 Si 0 0.00000 -0.00003 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01343 -0.00725 0.06194 0.09769 + 4 Si 1 0.01346 0.00673 -0.09046 -0.07230 s - 5 C 0 0.00000 0.00006 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23656 0.03072 -0.25990 -0.40996 + 5 C 1 0.23654 -0.02822 0.37927 0.30315 s - 6 C 0 0.00000 -0.00003 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23656 0.03065 -0.25990 -0.40996 + 6 C 1 0.23655 -0.02822 0.37927 0.30315 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23652 0.03065 -0.25984 -0.40995 + 7 C 1 0.23654 -0.02822 0.37927 0.30315 s - 8 C 0 0.00000 -0.00005 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23654 0.03074 -0.25985 -0.40996 + 8 C 1 0.23655 -0.02822 0.37927 0.30315 === DISTRIBUTION === - 1(Si ) 0.0135 2(Si ) 0.0134 3(Si ) 0.0135 4(Si ) 0.0134 - 5(C ) 0.2366 6(C ) 0.2366 7(C ) 0.2365 8(C ) 0.2365 + 1(Si ) 0.0135 2(Si ) 0.0135 3(Si ) 0.0135 4(Si ) 0.0135 + 5(C ) 0.2365 6(C ) 0.2365 7(C ) 0.2365 8(C ) 0.2365 == ANGULAR MOMENTUM POPULATIONS === @@ -7078,43 +7126,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01347 0.07902 -0.06902 0.04963 + 1 Si 1 0.01346 -0.11501 0.00324 -0.01475 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01347 0.07910 -0.06895 0.04955 + 2 Si 1 0.01346 -0.11501 0.00323 -0.01475 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01345 0.07913 -0.06877 0.04962 + 3 Si 1 0.01346 -0.11501 0.00323 -0.01476 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01343 0.07902 -0.06881 0.04954 + 4 Si 1 0.01346 -0.11501 0.00323 -0.01475 s - 5 C 0 0.00000 -0.00000 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23651 -0.33149 0.28880 -0.20789 + 5 C 1 0.23654 0.48222 -0.01356 0.06185 s - 6 C 0 0.00000 -0.00005 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23656 -0.33154 0.28882 -0.20791 + 6 C 1 0.23654 0.48222 -0.01356 0.06185 s - 7 C 0 0.00000 0.00004 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23656 -0.33152 0.28883 -0.20791 + 7 C 1 0.23654 0.48222 -0.01356 0.06185 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23654 -0.33150 0.28885 -0.20789 + 8 C 1 0.23654 0.48222 -0.01356 0.06185 === DISTRIBUTION === - 1(Si ) 0.0135 2(Si ) 0.0135 3(Si ) 0.0135 4(Si ) 0.0134 - 5(C ) 0.2365 6(C ) 0.2366 7(C ) 0.2366 8(C ) 0.2365 + 1(Si ) 0.0135 2(Si ) 0.0135 3(Si ) 0.0135 4(Si ) 0.0135 + 5(C ) 0.2365 6(C ) 0.2365 7(C ) 0.2365 8(C ) 0.2365 == ANGULAR MOMENTUM POPULATIONS === @@ -7132,41 +7180,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.13228 -0.16043 0.32488 0.03153 + 1 Si 1 0.10990 0.22820 0.10445 -0.21659 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.16230 -0.23708 -0.32489 -0.02342 + 2 Si 1 0.09229 -0.21024 -0.10445 -0.19283 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.07076 0.23706 0.11649 -0.03153 + 3 Si 1 0.10243 0.21023 -0.10641 0.21659 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.03987 0.16047 -0.11647 0.02341 + 4 Si 1 0.10058 -0.22820 0.10641 0.19283 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.09362 -0.27229 -0.07969 0.11457 + 5 C 1 0.14442 0.24921 -0.25120 -0.13862 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.20996 0.26244 0.07970 0.36706 + 6 C 1 0.13768 0.24683 0.25120 0.11685 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.08218 -0.26246 -0.01313 -0.11457 + 7 C 1 0.15854 -0.24683 -0.27999 0.13862 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.20903 0.27227 0.01313 -0.36706 + 8 C 1 0.15415 -0.24921 0.27999 -0.11685 === DISTRIBUTION === - 1(Si ) 0.1323 2(Si ) 0.1623 3(Si ) 0.0708 4(Si ) 0.0399 - 5(C ) 0.0936 6(C ) 0.2100 7(C ) 0.0822 8(C ) 0.2090 + 1(Si ) 0.1099 2(Si ) 0.0923 3(Si ) 0.1024 4(Si ) 0.1006 + 5(C ) 0.1444 6(C ) 0.1377 7(C ) 0.1585 8(C ) 0.1542 == ANGULAR MOMENTUM POPULATIONS === @@ -7184,41 +7232,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.15076 -0.28260 -0.15092 0.21936 + 1 Si 1 0.09633 -0.21639 0.09312 0.20208 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.03514 0.10915 0.15096 0.02092 + 2 Si 1 0.11012 -0.24191 -0.09312 -0.20720 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.09952 -0.10917 0.19869 -0.21937 + 3 Si 1 0.10418 0.24191 0.06944 -0.20208 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.11979 0.28261 -0.19872 -0.02092 + 4 Si 1 0.09458 0.21639 -0.06944 0.20719 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.14458 -0.17450 0.11710 0.31688 + 5 C 1 0.14779 -0.09538 -0.26339 0.26328 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.03871 -0.11663 -0.11711 -0.10674 + 6 C 1 0.16494 0.10157 0.26339 0.29198 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.24183 0.11662 0.35753 -0.31687 + 7 C 1 0.13368 -0.10157 0.23247 -0.26328 s - 8 C 0 0.00000 -0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.16967 0.17449 -0.35754 0.10674 + 8 C 1 0.14839 0.09538 -0.23247 -0.29197 === DISTRIBUTION === - 1(Si ) 0.1508 2(Si ) 0.0351 3(Si ) 0.0995 4(Si ) 0.1198 - 5(C ) 0.1446 6(C ) 0.0387 7(C ) 0.2418 8(C ) 0.1697 + 1(Si ) 0.0963 2(Si ) 0.1101 3(Si ) 0.1042 4(Si ) 0.0946 + 5(C ) 0.1478 6(C ) 0.1649 7(C ) 0.1337 8(C ) 0.1484 == ANGULAR MOMENTUM POPULATIONS === @@ -7234,43 +7282,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00001 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.18400 0.16503 0.05805 0.39166 + 1 Si 1 0.15145 -0.06340 0.36797 -0.10965 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.00530 -0.04228 -0.05807 -0.01196 + 2 Si 1 0.16757 -0.00716 -0.36797 0.17920 s - 3 Si 0 0.00000 0.00001 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17186 0.04230 -0.12908 -0.39168 + 3 Si 1 0.03107 0.00715 0.13782 0.10965 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.04404 -0.16503 0.12909 0.01197 + 4 Si 1 0.05513 0.06340 -0.13782 -0.17920 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.20717 -0.18699 -0.37010 -0.18771 + 5 C 1 0.17452 -0.34853 0.20905 -0.09668 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.21305 -0.27304 0.37010 0.03902 + 6 C 1 0.14672 0.26427 -0.20904 0.18216 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.12394 0.27304 0.11892 0.18773 + 7 C 1 0.09904 -0.26427 -0.14091 0.09668 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.05063 0.18699 -0.11892 -0.03901 + 8 C 1 0.17451 0.34853 0.14090 -0.18216 === DISTRIBUTION === - 1(Si ) 0.1840 2(Si ) 0.0053 3(Si ) 0.1719 4(Si ) 0.0440 - 5(C ) 0.2072 6(C ) 0.2131 7(C ) 0.1239 8(C ) 0.0506 + 1(Si ) 0.1514 2(Si ) 0.1676 3(Si ) 0.0311 4(Si ) 0.0551 + 5(C ) 0.1745 6(C ) 0.1467 7(C ) 0.0990 8(C ) 0.1745 == ANGULAR MOMENTUM POPULATIONS === @@ -7286,43 +7334,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01160 0.01514 -0.10661 -0.00105 + 1 Si 1 0.04557 -0.03405 0.15963 0.13759 s - 2 Si 0 0.00000 0.00003 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.20086 -0.09544 0.10661 -0.42472 + 2 Si 1 0.03069 0.05541 -0.15963 0.04623 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01062 0.09543 0.03887 0.00105 + 3 Si 1 0.17382 -0.05541 -0.38964 -0.13759 s - 4 Si 0 0.00000 0.00003 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.18213 -0.01514 -0.03886 0.42473 + 4 Si 1 0.15512 0.03405 0.38964 -0.04623 s - 5 C 0 0.00000 -0.00003 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.21282 0.29897 -0.32364 0.13674 + 5 C 1 0.12028 0.02798 -0.00115 -0.34568 s - 6 C 0 0.00000 -0.00003 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.15334 0.21689 0.32364 -0.03946 + 6 C 1 0.16512 -0.25069 0.00115 0.31980 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.10172 -0.21688 0.18966 -0.13679 + 7 C 1 0.19434 0.25069 0.10954 0.34568 s - 8 C 0 0.00000 -0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.12691 -0.29896 -0.18967 0.03950 + 8 C 1 0.11506 -0.02798 -0.10954 -0.31980 === DISTRIBUTION === - 1(Si ) 0.0116 2(Si ) 0.2009 3(Si ) 0.0106 4(Si ) 0.1821 - 5(C ) 0.2128 6(C ) 0.1533 7(C ) 0.1017 8(C ) 0.1269 + 1(Si ) 0.0456 2(Si ) 0.0307 3(Si ) 0.1738 4(Si ) 0.1551 + 5(C ) 0.1203 6(C ) 0.1651 7(C ) 0.1943 8(C ) 0.1151 == ANGULAR MOMENTUM POPULATIONS === @@ -7340,41 +7388,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.06058 -0.12345 0.21288 -0.00445 + 1 Si 1 0.12190 0.23667 0.14268 0.21337 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.16063 0.30842 -0.21287 -0.14208 + 2 Si 1 0.08627 0.19718 -0.14268 -0.16439 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.12186 -0.30841 -0.16347 0.00444 + 3 Si 1 0.09920 -0.19718 0.12165 -0.21337 s - 4 Si 0 0.00000 0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.06215 0.12348 0.16344 0.14208 + 4 Si 1 0.09784 -0.23667 -0.12165 0.16440 s - 5 C 0 0.00000 0.00002 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.15085 0.05881 0.17825 -0.34002 + 5 C 1 0.17584 -0.18979 -0.25276 -0.27556 s - 6 C 0 0.00000 0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.05930 0.11869 -0.17824 0.11594 + 6 C 1 0.14345 0.13046 0.25276 -0.25008 s - 7 C 0 0.00000 -0.00003 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.24873 -0.11871 0.34501 0.34001 + 7 C 1 0.13495 -0.13046 0.20492 0.27556 s - 8 C 0 0.00000 -0.00003 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.13592 -0.05884 -0.34500 -0.11592 + 8 C 1 0.14055 0.18979 -0.20492 0.25008 === DISTRIBUTION === - 1(Si ) 0.0606 2(Si ) 0.1606 3(Si ) 0.1219 4(Si ) 0.0621 - 5(C ) 0.1508 6(C ) 0.0593 7(C ) 0.2487 8(C ) 0.1359 + 1(Si ) 0.1219 2(Si ) 0.0863 3(Si ) 0.0992 4(Si ) 0.0978 + 5(C ) 0.1758 6(C ) 0.1434 7(C ) 0.1349 8(C ) 0.1406 == ANGULAR MOMENTUM POPULATIONS === @@ -7386,47 +7434,47 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13394E+01 E= 0.23892E+00 ( 6.501eV) +*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13394E+01 E= 0.23893E+00 ( 6.502eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.06857 -0.23299 -0.11925 -0.00807 + 1 Si 1 0.08266 0.20618 -0.04214 0.19590 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.04359 -0.16871 0.11927 0.02996 + 2 Si 1 0.12087 -0.24059 0.04214 0.24742 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.13319 0.16874 -0.32351 0.00808 + 3 Si 1 0.09710 0.24059 0.02903 -0.19590 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.15985 0.23300 0.32352 -0.02996 + 4 Si 1 0.10457 -0.20618 -0.02903 -0.24742 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.08315 0.25496 0.06196 0.11962 + 5 C 1 0.12934 -0.26061 -0.23944 0.06396 s - 6 C 0 0.00000 0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.21783 -0.28149 -0.06199 0.36709 + 6 C 1 0.13427 -0.27649 0.23944 -0.02227 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.09379 0.28148 0.01588 -0.11962 + 7 C 1 0.17165 0.27649 -0.30185 -0.06396 s - 8 C 0 0.00000 -0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.20002 -0.25498 -0.01590 -0.36709 + 8 C 1 0.15953 0.26061 0.30185 0.02227 === DISTRIBUTION === - 1(Si ) 0.0686 2(Si ) 0.0436 3(Si ) 0.1332 4(Si ) 0.1599 - 5(C ) 0.0832 6(C ) 0.2178 7(C ) 0.0938 8(C ) 0.2000 + 1(Si ) 0.0827 2(Si ) 0.1209 3(Si ) 0.0971 4(Si ) 0.1046 + 5(C ) 0.1293 6(C ) 0.1343 7(C ) 0.1717 8(C ) 0.1595 == ANGULAR MOMENTUM POPULATIONS === @@ -7438,98 +7486,46 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18362E+01 E= 0.64042E-01 ( 1.743eV) +*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18362E+01 E= 0.64041E-01 ( 1.743eV) NO ATOM L POPULATION s - 1 Si 0 0.19284 -0.43913 + 1 Si 0 0.11311 -0.33633 px pz py - 1 Si 1 0.00000 0.00000 0.00000 0.00001 + 1 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 2 Si 0 0.02019 0.14208 + 2 Si 0 0.03989 0.19972 px pz py - 2 Si 1 0.00000 0.00000 -0.00001 0.00004 + 2 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 3 Si 0 0.03944 0.19861 + 3 Si 0 0.02406 -0.15510 px pz py - 3 Si 1 0.00000 -0.00000 0.00001 -0.00001 + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 4 Si 0 0.00969 0.09845 + 4 Si 0 0.08510 0.29171 px pz py - 4 Si 1 0.00000 -0.00000 0.00000 -0.00003 + 4 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 5 C 0 0.00000 0.00002 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18447 -0.28578 -0.24917 -0.20176 - s - 6 C 0 0.00000 0.00002 - px pz py - 6 C 1 0.18446 0.28577 -0.24918 0.20175 - s - 7 C 0 0.00000 0.00002 - px pz py - 7 C 1 0.18446 0.28578 0.24917 -0.20176 - s - 8 C 0 0.00000 0.00002 - px pz py - 8 C 1 0.18446 -0.28576 0.24918 0.20175 - - -=== DISTRIBUTION === - - 1(Si ) 0.1928 2(Si ) 0.0202 3(Si ) 0.0394 4(Si ) 0.0097 - 5(C ) 0.1845 6(C ) 0.1845 7(C ) 0.1845 8(C ) 0.1845 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2622 0.7378 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18362E+01 E= 0.64040E-01 ( 1.743eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00185 0.04297 - px pz py - 1 Si 1 0.00000 -0.00000 0.00001 -0.00003 - s - 2 Si 0 0.11160 -0.33406 - px pz py - 2 Si 1 0.00000 0.00000 -0.00000 -0.00005 - s - 3 Si 0 0.14148 0.37614 - px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00001 - s - 4 Si 0 0.00723 -0.08504 - px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 0.00008 - s - 5 C 0 0.00000 -0.00001 - px pz py - 5 C 1 0.18447 -0.03528 -0.24419 0.35156 + 5 C 1 0.18446 -0.03742 -0.11459 -0.41223 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18445 0.03531 -0.24417 -0.35155 + 6 C 1 0.18446 0.03742 -0.11459 0.41223 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18447 0.03528 0.24419 0.35156 + 7 C 1 0.18446 0.03742 0.11459 -0.41222 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18446 -0.03531 0.24417 -0.35155 + 8 C 1 0.18446 -0.03742 0.11459 0.41223 === DISTRIBUTION === - 1(Si ) 0.0018 2(Si ) 0.1116 3(Si ) 0.1415 4(Si ) 0.0072 + 1(Si ) 0.1131 2(Si ) 0.0399 3(Si ) 0.0241 4(Si ) 0.0851 5(C ) 0.1845 6(C ) 0.1845 7(C ) 0.1845 8(C ) 0.1845 @@ -7542,46 +7538,98 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18363E+01 E= 0.64039E-01 ( 1.743eV) +*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18362E+01 E= 0.64041E-01 ( 1.743eV) NO ATOM L POPULATION s - 1 Si 0 0.00194 -0.04401 + 1 Si 0 0.05664 -0.23799 px pz py - 1 Si 1 0.00000 -0.00000 0.00001 -0.00004 + 1 Si 1 0.00000 -0.00000 0.00001 -0.00000 s - 2 Si 0 0.06483 -0.25462 + 2 Si 0 0.05252 -0.22917 px pz py - 2 Si 1 0.00000 -0.00000 -0.00001 0.00005 + 2 Si 1 0.00000 0.00000 -0.00001 -0.00000 s - 3 Si 0 0.01569 -0.12527 + 3 Si 0 0.14569 0.38170 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00005 + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 4 Si 0 0.17969 0.42390 + 4 Si 0 0.00730 0.08546 px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + 4 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18445 0.31866 -0.25050 -0.14198 + 5 C 1 0.18446 -0.12795 -0.39187 0.12055 s - 6 C 0 0.00000 0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18447 -0.31867 -0.25050 0.14201 + 6 C 1 0.18446 0.12795 -0.39187 -0.12055 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18445 -0.31866 0.25050 -0.14198 + 7 C 1 0.18446 0.12795 0.39187 0.12055 s - 8 C 0 0.00000 0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18447 0.31867 0.25051 0.14201 + 8 C 1 0.18446 -0.12795 0.39187 -0.12055 === DISTRIBUTION === - 1(Si ) 0.0019 2(Si ) 0.0648 3(Si ) 0.0157 4(Si ) 0.1797 + 1(Si ) 0.0566 2(Si ) 0.0525 3(Si ) 0.1457 4(Si ) 0.0073 + 5(C ) 0.1845 6(C ) 0.1845 7(C ) 0.1845 8(C ) 0.1845 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2622 0.7378 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18362E+01 E= 0.64041E-01 ( 1.743eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.02686 0.16390 + px pz py + 1 Si 1 0.00000 -0.00000 0.00000 -0.00000 + s + 2 Si 0 0.10421 -0.32282 + px pz py + 2 Si 1 0.00000 -0.00000 -0.00000 0.00000 + s + 3 Si 0 0.02687 -0.16391 + px pz py + 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 + s + 4 Si 0 0.10422 0.32283 + px pz py + 4 Si 1 0.00000 0.00000 -0.00000 0.00000 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.18446 0.40828 -0.13331 -0.00001 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.18446 -0.40828 -0.13331 0.00001 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.18446 -0.40828 0.13331 -0.00001 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.18446 0.40828 0.13331 0.00001 + + +=== DISTRIBUTION === + + 1(Si ) 0.0269 2(Si ) 0.1042 3(Si ) 0.0269 4(Si ) 0.1042 5(C ) 0.1845 6(C ) 0.1845 7(C ) 0.1845 8(C ) 0.1845 @@ -7598,43 +7646,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17256 -0.29038 0.28916 -0.06798 + 1 Si 1 0.17256 -0.26880 0.22289 -0.22500 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17257 0.29039 0.28917 0.06798 + 2 Si 1 0.17256 0.26880 0.22289 0.22500 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17256 0.29039 -0.28916 -0.06798 + 3 Si 1 0.17256 0.26880 -0.22289 -0.22500 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17255 -0.29038 -0.28915 0.06798 + 4 Si 1 0.17256 -0.26880 -0.22289 0.22500 s - 5 C 0 0.00215 0.04636 + 5 C 0 0.03294 0.18148 px pz py - 5 C 1 0.00000 0.00001 0.00001 0.00000 + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 6 C 0 0.18817 -0.43378 + 6 C 0 0.23051 -0.48012 px pz py - 6 C 1 0.00000 -0.00002 -0.00005 0.00001 + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 s - 7 C 0 0.00200 0.04472 + 7 C 0 0.01439 0.11998 px pz py - 7 C 1 0.00000 0.00002 0.00000 0.00000 + 7 C 1 0.00000 0.00000 -0.00000 0.00000 s - 8 C 0 0.11745 0.34270 + 8 C 0 0.03192 0.17866 px pz py - 8 C 1 0.00000 -0.00002 -0.00005 -0.00001 + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 === DISTRIBUTION === 1(Si ) 0.1726 2(Si ) 0.1726 3(Si ) 0.1726 4(Si ) 0.1726 - 5(C ) 0.0021 6(C ) 0.1882 7(C ) 0.0020 8(C ) 0.1174 + 5(C ) 0.0329 6(C ) 0.2305 7(C ) 0.0144 8(C ) 0.0319 == ANGULAR MOMENTUM POPULATIONS === @@ -7652,41 +7700,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17256 -0.16112 -0.07346 0.37577 + 1 Si 1 0.17256 0.01798 -0.28390 -0.30272 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17256 0.16112 -0.07346 -0.37577 + 2 Si 1 0.17256 -0.01798 -0.28390 0.30272 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17256 0.16112 0.07347 0.37577 + 3 Si 1 0.17256 -0.01798 0.28390 -0.30272 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17256 -0.16112 0.07347 -0.37577 + 4 Si 1 0.17256 0.01798 0.28390 0.30272 s - 5 C 0 0.00895 -0.09458 + 5 C 0 0.14511 0.38093 px pz py - 5 C 1 0.00000 0.00002 -0.00002 -0.00001 + 5 C 1 0.00000 -0.00000 -0.00000 -0.00000 s - 6 C 0 0.03725 0.19301 + 6 C 0 0.00000 -0.00057 px pz py - 6 C 1 0.00000 -0.00002 -0.00000 -0.00001 + 6 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 7 C 0 0.16718 -0.40888 + 7 C 0 0.00061 0.02466 px pz py - 7 C 1 0.00000 0.00001 0.00001 -0.00003 + 7 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 8 C 0 0.09638 0.31045 + 8 C 0 0.16404 -0.40502 px pz py - 8 C 1 0.00000 0.00001 0.00001 -0.00003 + 8 C 1 0.00000 -0.00000 0.00000 0.00000 === DISTRIBUTION === 1(Si ) 0.1726 2(Si ) 0.1726 3(Si ) 0.1726 4(Si ) 0.1726 - 5(C ) 0.0089 6(C ) 0.0373 7(C ) 0.1672 8(C ) 0.0964 + 5(C ) 0.1451 6(C ) 0.0000 7(C ) 0.0006 8(C ) 0.1640 == ANGULAR MOMENTUM POPULATIONS === @@ -7702,43 +7750,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17256 0.24955 0.28904 0.16351 + 1 Si 1 0.17256 0.31620 0.20563 -0.17406 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17256 -0.24955 0.28904 -0.16351 + 2 Si 1 0.17256 -0.31620 0.20563 0.17405 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17256 -0.24955 -0.28905 0.16351 + 3 Si 1 0.17256 -0.31620 -0.20563 -0.17406 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17257 0.24956 -0.28905 -0.16351 + 4 Si 1 0.17256 0.31620 -0.20563 0.17405 s - 5 C 0 0.22122 -0.47035 + 5 C 0 0.05428 -0.23297 px pz py - 5 C 1 0.00000 -0.00002 0.00001 -0.00002 + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 6 C 0 0.00690 0.08308 + 6 C 0 0.00181 -0.04252 px pz py - 6 C 1 0.00000 0.00001 -0.00003 -0.00000 + 6 C 1 0.00000 0.00000 -0.00000 -0.00000 s - 7 C 0 0.06314 0.25127 + 7 C 0 0.21732 0.46617 px pz py - 7 C 1 0.00000 -0.00003 0.00002 -0.00000 + 7 C 1 0.00000 -0.00000 0.00000 0.00000 s - 8 C 0 0.01849 0.13600 + 8 C 0 0.03636 -0.19067 px pz py - 8 C 1 0.00000 0.00001 -0.00002 -0.00001 + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 === DISTRIBUTION === 1(Si ) 0.1726 2(Si ) 0.1726 3(Si ) 0.1726 4(Si ) 0.1726 - 5(C ) 0.2212 6(C ) 0.0069 7(C ) 0.0631 8(C ) 0.0185 + 5(C ) 0.0543 6(C ) 0.0018 7(C ) 0.2173 8(C ) 0.0364 == ANGULAR MOMENTUM POPULATIONS === @@ -7764,7 +7812,7 @@ NO ATOM L POPULATION s 3 Si 0 0.15180 -0.38962 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 3 Si 1 0.00000 0.00000 -0.00000 0.00000 s 4 Si 0 0.15180 -0.38962 px pz py @@ -7772,11 +7820,11 @@ NO ATOM L POPULATION s 5 C 0 0.09820 -0.31336 px pz py - 5 C 1 0.00000 -0.00000 0.00000 -0.00000 + 5 C 1 0.00000 0.00000 0.00000 0.00000 s 6 C 0 0.09820 -0.31336 px pz py - 6 C 1 0.00000 -0.00000 -0.00000 0.00000 + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 s 7 C 0 0.09820 -0.31336 px pz py @@ -7784,7 +7832,7 @@ NO ATOM L POPULATION s 8 C 0 0.09820 -0.31336 px pz py - 8 C 1 0.00000 0.00000 0.00000 0.00000 + 8 C 1 0.00000 -0.00000 0.00000 0.00000 === DISTRIBUTION === @@ -7797,22 +7845,22 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51429 0.34842 1.16587 - 1 Si DOWN 1.51429 0.34842 1.16587 - 2 Si UP 1.51427 0.34842 1.16585 - 2 Si DOWN 1.51427 0.34842 1.16585 + 1 Si UP 1.51428 0.34842 1.16586 + 1 Si DOWN 1.51428 0.34842 1.16586 + 2 Si UP 1.51428 0.34842 1.16586 + 2 Si DOWN 1.51428 0.34842 1.16586 3 Si UP 1.51428 0.34842 1.16586 3 Si DOWN 1.51428 0.34842 1.16586 - 4 Si UP 1.51426 0.34842 1.16585 - 4 Si DOWN 1.51426 0.34842 1.16585 + 4 Si UP 1.51428 0.34842 1.16586 + 4 Si DOWN 1.51428 0.34842 1.16586 5 C UP 2.48572 0.33052 2.15521 5 C DOWN 2.48572 0.33052 2.15521 6 C UP 2.48572 0.33052 2.15521 @@ -7830,7 +7878,7 @@ NO ATOM SPIN TOTAL s p d f UP 16.97% 83.03% 0.00% 0.00% UP 16.97% 83.03% 0.00% 0.00% TOTAL 16.97% 83.03% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -7839,72 +7887,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -2.745 4.000 1.255 - 2 Si -2.744 4.000 1.256 - 3 Si -2.745 4.000 1.255 - 4 Si -2.744 4.000 1.256 - 5 C -5.255 4.000 -1.255 - 6 C -5.256 4.000 -1.256 - 7 C -5.256 4.000 -1.256 - 8 C -5.256 4.000 -1.256 + 1 Si -2.596 4.000 1.404 + 2 Si -2.596 4.000 1.404 + 3 Si -2.596 4.000 1.404 + 4 Si -2.596 4.000 1.404 + 5 C -5.404 4.000 -1.404 + 6 C -5.404 4.000 -1.404 + 7 C -5.404 4.000 -1.404 + 8 C -5.404 4.000 -1.404 Total Q -32.000 32.000 -0.000 - - + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -2.366 6.386 -6.765 - 2 Si 4.000 -2.353 6.363 -6.754 - 3 Si 4.000 -2.364 6.383 -6.763 - 4 Si 4.000 -2.360 6.376 -6.760 - 5 C 4.000 -0.001 0.814 -6.068 - 6 C 4.000 -0.013 0.834 -6.077 - 7 C 4.000 -0.007 0.826 -6.074 - 8 C 4.000 -0.007 0.826 -6.074 + 1 Si 4.000 2.155 -1.363 -3.388 + 2 Si 4.000 2.155 -1.363 -3.388 + 3 Si 4.000 2.155 -1.363 -3.388 + 4 Si 4.000 2.155 -1.363 -3.388 + 5 C 4.000 1.984 -2.322 -5.066 + 6 C 4.000 1.984 -2.322 -5.066 + 7 C 4.000 1.984 -2.322 -5.066 + 8 C 4.000 1.984 -2.322 -5.066 === Electric Field at Atoms === 1 Si Atomic Electric Field =( 0.00000 0.00000 0.00000 ) - (ion) =( -0.00000 -0.00001 -0.00001 ) - (electronic) =( 0.00000 0.00001 0.00001 ) - 2 Si Atomic Electric Field =( -0.00000 -0.00002 -0.00000 ) - (ion) =( 0.00000 0.00005 0.00001 ) - (electronic) =( -0.00000 -0.00008 -0.00001 ) - 3 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) - (ion) =( -0.00000 0.00001 0.00000 ) - (electronic) =( 0.00000 -0.00001 -0.00000 ) - 4 Si Atomic Electric Field =( -0.00000 0.00002 0.00000 ) - (ion) =( 0.00000 -0.00005 -0.00000 ) - (electronic) =( -0.00000 0.00008 0.00000 ) - 5 C Atomic Electric Field =( 0.00003 0.00006 0.00003 ) - (ion) =( -0.00001 -0.00003 -0.00002 ) - (electronic) =( 0.00004 0.00009 0.00005 ) - 6 C Atomic Electric Field =( -0.00000 -0.00006 0.00006 ) - (ion) =( 0.00001 0.00003 -0.00002 ) - (electronic) =( -0.00002 -0.00009 0.00008 ) - 7 C Atomic Electric Field =( -0.00003 0.00006 -0.00003 ) - (ion) =( 0.00001 -0.00003 0.00002 ) - (electronic) =( -0.00004 0.00009 -0.00005 ) - 8 C Atomic Electric Field =( 0.00001 -0.00006 -0.00006 ) - (ion) =( -0.00001 0.00003 0.00002 ) - (electronic) =( 0.00002 -0.00009 -0.00008 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 2 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) + 3 Si Atomic Electric Field =( 0.00000 0.00000 -0.00000 ) + (ion) =( -0.00000 -0.00000 0.00000 ) + (electronic) =( 0.00000 0.00000 -0.00000 ) + 4 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (ion) =( 0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 0.00000 0.00000 ) + 5 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) + 6 C Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 7 C Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( -0.00000 0.00000 0.00000 ) + 8 C Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) output psi filename:./SiC.stress.movecs @@ -7912,46 +7960,51 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.480423E+00 - main loop : 0.172670E+01 - epilogue : 0.318214E+00 - total : 0.252533E+01 - cputime/step: 0.187684E-01 ( 92 evalulations, 41 linesearches) + prologue : 0.132211E+00 + main loop : 0.614385E+01 + epilogue : 0.158061E+00 + total : 0.643412E+01 + cputime/step: 0.590755E-02 ( 1040 evalulations, 166 linesearches) Time spent doing total step percent - total time : 0.252789E+01 0.274770E-01 100.0 % - i/o time : 0.377761E+00 0.410610E-02 14.9 % - FFTs : 0.274305E-01 0.298157E-03 1.1 % - dot products : 0.112433E+00 0.122209E-02 4.4 % - geodesic : 0.213897E+00 0.232497E-02 8.5 % - ffm_dgemm : 0.243963E-01 0.265177E-03 1.0 % - fmf_dgemm : 0.167521E+00 0.182088E-02 6.6 % - m_diagonalize : 0.421639E-02 0.458304E-04 0.2 % - exchange correlation : 0.672829E-01 0.731336E-03 2.7 % - local pseudopotentials : 0.717878E-03 0.780303E-05 0.0 % - non-local pseudopotentials : 0.204929E+00 0.222749E-02 8.1 % - hartree potentials : 0.280991E-02 0.305425E-04 0.1 % - ion-ion interaction : 0.352724E+00 0.383396E-02 14.0 % - structure factors : 0.293017E-01 0.318497E-03 1.2 % - phase factors : 0.169267E-04 0.183986E-06 0.0 % - masking and packing : 0.473160E-01 0.514305E-03 1.9 % - queue fft : 0.288840E+00 0.313957E-02 11.4 % - queue fft (serial) : 0.200380E+00 0.217804E-02 7.9 % - queue fft (message passing): 0.791398E-01 0.860215E-03 3.1 % - - >>> JOB COMPLETED AT Fri May 17 10:59:22 2013 <<< + total time : 0.643612E+01 0.618858E-02 100.0 % + i/o time : 0.125693E+00 0.120859E-03 2.0 % + FFTs : 0.310012E+00 0.298088E-03 4.8 % + dot products : 0.463837E+00 0.445998E-03 7.2 % + geodesic : 0.659254E+00 0.633898E-03 10.2 % + ffm_dgemm : 0.321249E-01 0.308893E-04 0.5 % + fmf_dgemm : 0.161393E+00 0.155185E-03 2.5 % + mmm_dgemm : 0.567300E-02 0.545481E-05 0.1 % + m_diagonalize : 0.131134E-01 0.126091E-04 0.2 % + exchange correlation : 0.288049E+00 0.276970E-03 4.5 % + local pseudopotentials : 0.503137E-03 0.483786E-06 0.0 % + non-local pseudopotentials : 0.384148E+00 0.369373E-03 6.0 % + hartree potentials : 0.180800E-01 0.173846E-04 0.3 % + ion-ion interaction : 0.881071E-01 0.847183E-04 1.4 % + structure factors : 0.476347E-01 0.458026E-04 0.7 % + phase factors : 0.159860E-04 0.153712E-07 0.0 % + masking and packing : 0.107481E+01 0.103347E-02 16.7 % + queue fft : 0.388057E+01 0.373132E-02 60.3 % + queue fft (serial) : 0.837442E+00 0.805233E-03 13.0 % + queue fft (message passing): 0.299883E+01 0.288349E-02 46.6 % + non-local psp FFM : 0.237496E+00 0.228362E-03 3.7 % + non-local psp FMF : 0.882398E-01 0.848460E-04 1.4 % + non-local psp FFM A : 0.169401E-01 0.162886E-04 0.3 % + non-local psp FFM B : 0.180592E+00 0.173646E-03 2.8 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:37 2023 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -38.35639546 -9.1D-04 0.00777 0.00235 0.00860 0.02851 14.8 +@ 2 -38.35639557 -9.1D-04 0.00777 0.00234 0.00860 0.02851 38.3 **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -7962,13 +8015,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:22 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:37 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -7982,18 +8037,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -8009,7 +8057,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -8017,36 +8065,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 8.207 0.000 -0.000 > - a2=< 0.000 8.207 -0.000 > - a3=< -0.000 -0.000 8.207 > + a2=< 0.000 8.207 0.000 > + a3=< -0.000 0.000 8.207 > reciprocal: b1=< 0.766 -0.000 0.000 > - b2=< -0.000 0.766 0.000 > - b3=< 0.000 0.000 0.766 > + b2=< -0.000 0.766 -0.000 > + b3=< 0.000 -0.000 0.766 > lattice: a= 8.207 b= 8.207 c= 8.207 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 552.7 - density cutoff= 18.757 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.757 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.61 and 8 - madelung= 1.76011888 + density cutoff= 18.757 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.757 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.61 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.09108798) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -8057,124 +8105,128 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:22 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:37 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835650194E+02 -0.39635E-07 0.16240E-05 - 20 -0.3835650200E+02 -0.79240E-09 0.58424E-09 + 10 -0.3835650187E+02 -0.58840E-07 0.17060E-05 + 20 -0.3835650193E+02 -0.35527E-14 0.20625E-08 + 30 -0.3835650204E+02 -0.76397E-09 0.26732E-08 + - 10 steepest descent iterations performed + 40 -0.3835650206E+02 -0.10658E-13 0.30481E-09 + 50 -0.3835650206E+02 -0.49123E-10 0.17554E-09 + - 10 steepest descent iterations performed + 60 -0.3835650206E+02 -0.35527E-14 0.17129E-11 + 70 -0.3835650206E+02 -0.47109E-11 0.13004E-10 + - 10 steepest descent iterations performed + 80 -0.3835650206E+02 -0.45475E-12 0.90693E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:23 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:40 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835650200E+02 ( -0.47946E+01/ion) - total orbital energy: 0.4918898939E+01 ( 0.30743E+00/electron) - hartree energy : 0.5041307954E+01 ( 0.31508E+00/electron) - exc-corr energy : -0.1228853511E+02 ( -0.76803E+00/electron) - ion-ion energy : -0.4200848859E+02 ( -0.52511E+01/ion) + total energy : -0.3835650206E+02 ( -0.47946E+01/ion) + total orbital energy: 0.4918913884E+01 ( 0.30743E+00/electron) + hartree energy : 0.5041310789E+01 ( 0.31508E+00/electron) + exc-corr energy : -0.1228853928E+02 ( -0.76803E+00/electron) + ion-ion energy : -0.4200850208E+02 ( -0.52511E+01/ion) - kinetic (planewave) : 0.2419569901E+02 ( 0.15122E+01/electron) - V_local (planewave) : -0.1589458621E+02 ( -0.99341E+00/electron) - V_nl (planewave) : 0.2598100942E+01 ( 0.16238E+00/electron) - V_Coul (planewave) : 0.1008261591E+02 ( 0.63016E+00/electron) - V_xc. (planewave) : -0.1606293071E+02 ( -0.10039E+01/electron) - Virial Coefficient : -0.7967035821E+00 + kinetic (planewave) : 0.2419571132E+02 ( 0.15122E+01/electron) + V_local (planewave) : -0.1589458511E+02 ( -0.99341E+00/electron) + V_nl (planewave) : 0.2598102293E+01 ( 0.16238E+00/electron) + V_Coul (planewave) : 0.1008262158E+02 ( 0.63016E+00/electron) + V_xc. (planewave) : -0.1606293620E+02 ( -0.10039E+01/electron) + Virial Coefficient : -0.7967030678E+00 orbital energies: - 0.3637979E+00 ( 9.900eV) - 0.3637979E+00 ( 9.900eV) - 0.3637978E+00 ( 9.900eV) - 0.2396132E+00 ( 6.520eV) - 0.2396123E+00 ( 6.520eV) - 0.2396116E+00 ( 6.520eV) - 0.2396092E+00 ( 6.520eV) - 0.2396087E+00 ( 6.520eV) - 0.2396078E+00 ( 6.520eV) - 0.6464525E-01 ( 1.759eV) - 0.6464439E-01 ( 1.759eV) - 0.6464396E-01 ( 1.759eV) - -0.1697576E-01 ( -0.462eV) - -0.1697576E-01 ( -0.462eV) - -0.1697576E-01 ( -0.462eV) - -0.2126133E+00 ( -5.786eV) + 0.3637985E+00 ( 9.900eV) + 0.3637984E+00 ( 9.900eV) + 0.3637984E+00 ( 9.900eV) + 0.2396110E+00 ( 6.520eV) + 0.2396110E+00 ( 6.520eV) + 0.2396110E+00 ( 6.520eV) + 0.2396109E+00 ( 6.520eV) + 0.2396109E+00 ( 6.520eV) + 0.2396109E+00 ( 6.520eV) + 0.6464495E-01 ( 1.759eV) + 0.6464494E-01 ( 1.759eV) + 0.6464492E-01 ( 1.759eV) + -0.1697529E-01 ( -0.462eV) + -0.1697530E-01 ( -0.462eV) + -0.1697530E-01 ( -0.462eV) + -0.2126130E+00 ( -5.786eV) - Total PSPW energy : -0.3835650200E+02 + Total PSPW energy : -0.3835650206E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, -0.0000 ) -crystal ( 0.0000, 0.0000, -0.0000 ) - - -== Crystal Dipole == - -mu = ( -0.0000, -0.0001, -0.0001 ) au -|mu| = 0.0001 au, 0.0002 Debye +spin up ( -0.0000, 0.0000, 0.0000 ) +spin down ( -0.0000, 0.0000, 0.0000 ) + total ( -0.0000, 0.0000, 0.0000 ) +ionic ( -0.0000, 0.0000, -0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -0.0000, -0.0001, -0.0001 ) au -|mu| = 0.0001 au, 0.0002 Debye - atomic orbitals are not correctly formatted:Si.aorb - +mu = ( -0.0000, 0.0000, -0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si 2.171423 2.171415 2.171417 -Si 0.000003 0.000048 -2.171417 -Si -0.000003 -2.171415 0.000001 -Si -2.171423 -0.000048 -0.000001 -C -1.085676 -1.085688 -1.085741 -C 1.085741 1.085691 -1.085642 -C 1.085667 -1.085679 1.085735 -C -1.085731 1.085676 1.085648 + + 8 + +Si 2.171422 -2.171423 2.171420 +Si 0.000000 0.000001 -2.171420 +Si -0.000000 2.171423 0.000001 +Si -2.171423 -0.000001 -0.000001 +C -1.085712 -1.085714 -1.085712 +C 1.085713 1.085713 -1.085711 +C 1.085709 -1.085709 1.085712 +C -1.085711 1.085710 1.085711 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -8192,35 +8244,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01343 0.08499 0.06932 -0.03742 + 1 Si 1 0.01342 0.04429 0.06969 -0.08122 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01340 0.08482 0.06934 -0.03740 + 2 Si 1 0.01342 0.04430 0.06969 -0.08123 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01341 0.08481 0.06940 -0.03741 + 3 Si 1 0.01342 0.04430 0.06969 -0.08122 s - 4 Si 0 0.00000 0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01343 0.08495 0.06937 -0.03740 + 4 Si 1 0.01342 0.04429 0.06969 -0.08123 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23659 -0.35649 -0.29125 0.15709 + 5 C 1 0.23658 -0.18602 -0.29265 0.34109 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23657 -0.35647 -0.29124 0.15708 + 6 C 1 0.23658 -0.18602 -0.29265 0.34109 s - 7 C 0 0.00000 -0.00003 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23659 -0.35648 -0.29126 0.15710 + 7 C 1 0.23658 -0.18602 -0.29265 0.34109 s - 8 C 0 0.00000 0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23659 -0.35649 -0.29125 0.15710 + 8 C 1 0.23658 -0.18602 -0.29265 0.34109 === DISTRIBUTION === @@ -8242,37 +8294,37 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01343 0.00671 -0.06125 -0.09816 + 1 Si 1 0.01342 -0.01330 0.09081 0.07066 s - 2 Si 0 0.00000 -0.00002 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01341 0.00685 -0.06124 -0.09804 + 2 Si 1 0.01342 -0.01331 0.09081 0.07066 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01342 0.00687 -0.06119 -0.09815 + 3 Si 1 0.01342 -0.01331 0.09081 0.07066 s - 4 Si 0 0.00000 0.00002 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01340 0.00672 -0.06119 -0.09803 + 4 Si 1 0.01342 -0.01330 0.09081 0.07066 s - 5 C 0 0.00000 -0.00005 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23660 -0.02852 0.25709 0.41193 + 5 C 1 0.23658 0.05589 -0.38135 -0.29671 s - 6 C 0 0.00000 0.00003 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23659 -0.02848 0.25709 0.41193 + 6 C 1 0.23658 0.05589 -0.38135 -0.29671 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23657 -0.02848 0.25706 0.41192 + 7 C 1 0.23658 0.05589 -0.38135 -0.29671 s - 8 C 0 0.00000 0.00003 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23658 -0.02854 0.25706 0.41193 + 8 C 1 0.23658 0.05589 -0.38135 -0.29671 === DISTRIBUTION === @@ -8296,35 +8348,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01343 0.07846 -0.06981 0.04896 + 1 Si 1 0.01342 -0.10619 0.01769 -0.04274 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01343 0.07855 -0.06977 0.04890 + 2 Si 1 0.01342 -0.10619 0.01769 -0.04274 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01342 0.07857 -0.06961 0.04896 + 3 Si 1 0.01342 -0.10619 0.01769 -0.04274 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01339 0.07846 -0.06963 0.04890 + 4 Si 1 0.01342 -0.10619 0.01769 -0.04273 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23657 -0.32967 0.29269 -0.20547 + 5 C 1 0.23658 0.44593 -0.07428 0.17947 s - 6 C 0 0.00000 -0.00003 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23659 -0.32970 0.29269 -0.20548 + 6 C 1 0.23658 0.44593 -0.07428 0.17947 s - 7 C 0 0.00000 0.00004 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23659 -0.32969 0.29270 -0.20549 + 7 C 1 0.23658 0.44593 -0.07428 0.17947 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23658 -0.32968 0.29271 -0.20547 + 8 C 1 0.23658 0.44593 -0.07428 0.17947 === DISTRIBUTION === @@ -8346,43 +8398,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.13058 0.16484 -0.32016 -0.03009 + 1 Si 1 0.18498 0.29640 0.13089 -0.28284 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.15968 0.23790 0.32016 0.02406 + 2 Si 1 0.02630 -0.06010 -0.13089 -0.07456 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.07230 -0.23789 -0.12167 0.03009 + 3 Si 1 0.09201 0.06010 -0.09166 0.28284 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.04256 -0.16487 0.12165 -0.02406 + 4 Si 1 0.10182 -0.29640 0.09166 0.07456 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.09489 0.27135 0.07706 -0.12375 + 5 C 1 0.12252 0.19278 -0.08981 -0.27801 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.20836 -0.26404 -0.07706 -0.36429 + 6 C 1 0.06589 0.24031 0.08981 -0.00833 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.08517 0.26404 0.01144 0.12375 + 7 C 1 0.25214 -0.24031 -0.34220 0.27801 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.20647 -0.27134 -0.01144 0.36429 + 8 C 1 0.15433 -0.19278 0.34220 0.00833 === DISTRIBUTION === - 1(Si ) 0.1306 2(Si ) 0.1597 3(Si ) 0.0723 4(Si ) 0.0426 - 5(C ) 0.0949 6(C ) 0.2084 7(C ) 0.0852 8(C ) 0.2065 + 1(Si ) 0.1850 2(Si ) 0.0263 3(Si ) 0.0920 4(Si ) 0.1018 + 5(C ) 0.1225 6(C ) 0.0659 7(C ) 0.2521 8(C ) 0.1543 == ANGULAR MOMENTUM POPULATIONS === @@ -8398,43 +8450,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.14651 0.28547 0.15631 -0.20144 + 1 Si 1 0.02008 -0.03163 0.08724 0.10711 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.03833 -0.11563 -0.15634 -0.02269 + 2 Si 1 0.17770 -0.32539 -0.08724 -0.25341 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.09611 0.11564 -0.20532 0.20145 + 3 Si 1 0.12973 0.32539 0.11127 -0.10711 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.12418 -0.28548 0.20534 0.02269 + 4 Si 1 0.07760 0.03164 -0.11127 0.25341 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.14924 0.16549 -0.13472 -0.32203 + 5 C 1 0.21145 -0.03163 -0.39642 0.23088 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.04292 0.10611 0.13472 0.11622 + 6 C 1 0.24150 0.20892 0.39642 0.20176 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23839 -0.10611 -0.35133 0.32202 + 7 C 1 0.09859 -0.20892 0.04046 -0.23088 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.16433 -0.16549 0.35134 -0.11622 + 8 C 1 0.04334 0.03163 -0.04046 -0.20176 === DISTRIBUTION === - 1(Si ) 0.1465 2(Si ) 0.0383 3(Si ) 0.0961 4(Si ) 0.1242 - 5(C ) 0.1492 6(C ) 0.0429 7(C ) 0.2384 8(C ) 0.1643 + 1(Si ) 0.0201 2(Si ) 0.1777 3(Si ) 0.1297 4(Si ) 0.0776 + 5(C ) 0.2115 6(C ) 0.2415 7(C ) 0.0986 8(C ) 0.0433 == ANGULAR MOMENTUM POPULATIONS === @@ -8450,43 +8502,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.18617 -0.14925 -0.05406 -0.40121 + 1 Si 1 0.13637 -0.14486 0.33968 -0.00038 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.00471 0.04050 0.05408 0.01189 + 2 Si 1 0.17243 -0.09749 -0.33968 0.21803 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17722 -0.04051 0.12083 0.40123 + 3 Si 1 0.01865 0.09749 -0.09564 0.00038 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.03702 0.14925 -0.12084 -0.01190 + 4 Si 1 0.07767 0.14486 0.09564 -0.21803 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.20115 0.19543 0.36527 0.17186 + 5 C 1 0.11786 -0.27974 0.16104 -0.11692 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.21139 0.27634 -0.36527 -0.04009 + 6 C 1 0.19478 0.01599 -0.16104 0.41060 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.12422 -0.27634 -0.13534 -0.17187 + 7 C 1 0.02467 -0.01599 -0.10363 0.11692 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.05812 -0.19543 0.13533 0.04008 + 8 C 1 0.25758 0.27974 0.10363 -0.41060 === DISTRIBUTION === - 1(Si ) 0.1862 2(Si ) 0.0047 3(Si ) 0.1772 4(Si ) 0.0370 - 5(C ) 0.2012 6(C ) 0.2114 7(C ) 0.1242 8(C ) 0.0581 + 1(Si ) 0.1364 2(Si ) 0.1724 3(Si ) 0.0187 4(Si ) 0.0777 + 5(C ) 0.1179 6(C ) 0.1948 7(C ) 0.0247 8(C ) 0.2576 == ANGULAR MOMENTUM POPULATIONS === @@ -8502,43 +8554,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.00977 0.00981 -0.09834 -0.00142 + 1 Si 1 0.01563 0.03673 0.03928 -0.11287 s - 2 Si 0 0.00000 0.00002 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.20141 -0.07922 0.09834 -0.43066 + 2 Si 1 0.02164 -0.00093 -0.03928 0.14176 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.00732 0.07921 0.03236 0.00142 + 3 Si 1 0.17957 0.00093 0.40845 0.11287 s - 4 Si 0 0.00000 0.00002 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.18661 -0.00981 -0.03236 0.43066 + 4 Si 1 0.18827 -0.03673 -0.40845 -0.14176 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.20437 0.30177 -0.31402 0.12123 + 5 C 1 0.14147 -0.28878 0.13147 0.20198 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.14918 0.22182 0.31401 -0.03712 + 6 C 1 0.14189 0.25377 -0.13147 -0.24537 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.10640 -0.22182 0.20614 -0.12126 + 7 C 1 0.13656 -0.25377 -0.17710 -0.20198 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.13494 -0.30177 -0.20614 0.03714 + 8 C 1 0.17496 0.28878 0.17710 0.24537 === DISTRIBUTION === - 1(Si ) 0.0098 2(Si ) 0.2014 3(Si ) 0.0073 4(Si ) 0.1866 - 5(C ) 0.2044 6(C ) 0.1492 7(C ) 0.1064 8(C ) 0.1349 + 1(Si ) 0.0156 2(Si ) 0.0216 3(Si ) 0.1796 4(Si ) 0.1883 + 5(C ) 0.1415 6(C ) 0.1419 7(C ) 0.1366 8(C ) 0.1750 == ANGULAR MOMENTUM POPULATIONS === @@ -8556,41 +8608,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.06415 -0.12771 0.21867 -0.00470 + 1 Si 1 0.12299 0.14514 0.23239 0.21891 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.15832 0.30913 -0.21867 -0.12223 + 2 Si 1 0.12874 0.24243 -0.23239 -0.12635 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.12349 -0.30912 -0.16707 0.00469 + 3 Si 1 0.11152 -0.24242 0.06950 -0.21891 s - 4 Si 0 0.00000 0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.05916 0.12772 0.16706 0.12224 + 4 Si 1 0.04186 -0.14514 -0.06950 0.12635 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.15759 0.04563 0.19347 -0.34363 + 5 C 1 0.19093 -0.23899 -0.15025 -0.33352 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.06445 0.10816 -0.19346 0.12380 + 6 C 1 0.05719 0.12683 0.15025 -0.13613 s - 7 C 0 0.00000 -0.00002 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.24261 -0.10818 0.33590 0.34362 + 7 C 1 0.19922 -0.12683 0.26814 0.33352 s - 8 C 0 0.00000 -0.00002 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.13023 -0.04565 -0.33589 -0.12379 + 8 C 1 0.14755 0.23899 -0.26814 0.13613 === DISTRIBUTION === - 1(Si ) 0.0641 2(Si ) 0.1583 3(Si ) 0.1235 4(Si ) 0.0592 - 5(C ) 0.1576 6(C ) 0.0645 7(C ) 0.2426 8(C ) 0.1302 + 1(Si ) 0.1230 2(Si ) 0.1287 3(Si ) 0.1115 4(Si ) 0.0419 + 5(C ) 0.1909 6(C ) 0.0572 7(C ) 0.1992 8(C ) 0.1475 == ANGULAR MOMENTUM POPULATIONS === @@ -8608,41 +8660,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.07048 0.23495 0.12332 0.00852 + 1 Si 1 0.12761 -0.26515 0.08297 -0.22456 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.04524 0.17064 -0.12333 -0.03022 + 2 Si 1 0.08086 0.15747 -0.08297 -0.22177 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.13123 -0.17065 0.31943 -0.00852 + 3 Si 1 0.07619 -0.15747 0.03113 0.22456 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.15816 -0.23496 -0.31944 0.03023 + 4 Si 1 0.12045 0.26515 -0.03113 0.22177 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.08509 -0.25511 -0.06243 -0.12693 + 5 C 1 0.10810 0.20129 0.25775 0.03383 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.21601 0.28142 0.06244 -0.36457 + 6 C 1 0.19108 0.33956 -0.25775 0.09665 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.09554 -0.28141 -0.01548 0.12693 + 7 C 1 0.18115 -0.33956 0.25437 -0.03383 s - 8 C 0 0.00000 0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.19824 0.25512 0.01550 0.36457 + 8 C 1 0.11456 -0.20129 -0.25437 -0.09665 === DISTRIBUTION === - 1(Si ) 0.0705 2(Si ) 0.0452 3(Si ) 0.1312 4(Si ) 0.1582 - 5(C ) 0.0851 6(C ) 0.2160 7(C ) 0.0955 8(C ) 0.1982 + 1(Si ) 0.1276 2(Si ) 0.0809 3(Si ) 0.0762 4(Si ) 0.1205 + 5(C ) 0.1081 6(C ) 0.1911 7(C ) 0.1811 8(C ) 0.1146 == ANGULAR MOMENTUM POPULATIONS === @@ -8658,146 +8710,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.19237 -0.43860 + 1 Si 0 0.11807 -0.34362 px pz py - 1 Si 1 0.00000 -0.00000 0.00000 0.00000 + 1 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 2 Si 0 0.02023 0.14222 + 2 Si 0 0.03793 0.19475 px pz py - 2 Si 1 0.00000 0.00000 -0.00001 0.00002 + 2 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 3 Si 0 0.03946 0.19865 + 3 Si 0 0.02044 -0.14297 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 4 Si 0 0.00955 0.09774 + 4 Si 0 0.08517 0.29183 px pz py - 4 Si 1 0.00000 -0.00000 0.00000 -0.00002 - s - 5 C 0 0.00000 0.00001 - px pz py - 5 C 1 0.18460 -0.28634 -0.24896 -0.20156 - s - 6 C 0 0.00000 0.00001 - px pz py - 6 C 1 0.18460 0.28633 -0.24897 0.20156 - s - 7 C 0 0.00000 0.00001 - px pz py - 7 C 1 0.18460 0.28634 0.24896 -0.20156 - s - 8 C 0 0.00000 0.00001 - px pz py - 8 C 1 0.18459 -0.28633 0.24897 0.20156 - - -=== DISTRIBUTION === - - 1(Si ) 0.1924 2(Si ) 0.0202 3(Si ) 0.0395 4(Si ) 0.0096 - 5(C ) 0.1846 6(C ) 0.1846 7(C ) 0.1846 8(C ) 0.1846 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2616 0.7384 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18368E+01 E= 0.64644E-01 ( 1.759eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00184 -0.04290 - px pz py - 1 Si 1 0.00000 0.00000 -0.00001 0.00002 - s - 2 Si 0 0.11179 0.33435 - px pz py - 2 Si 1 0.00000 -0.00000 0.00000 0.00003 - s - 3 Si 0 0.14093 -0.37540 - px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00001 - s - 4 Si 0 0.00705 0.08395 - px pz py - 4 Si 1 0.00000 0.00000 0.00000 -0.00005 - s - 5 C 0 0.00000 0.00001 - px pz py - 5 C 1 0.18460 0.03447 0.24483 -0.35139 - s - 6 C 0 0.00000 0.00000 - px pz py - 6 C 1 0.18459 -0.03449 0.24482 0.35138 - s - 7 C 0 0.00000 0.00001 - px pz py - 7 C 1 0.18460 -0.03447 -0.24483 -0.35139 - s - 8 C 0 0.00000 0.00000 - px pz py - 8 C 1 0.18459 0.03449 -0.24482 0.35138 - - -=== DISTRIBUTION === - - 1(Si ) 0.0018 2(Si ) 0.1118 3(Si ) 0.1409 4(Si ) 0.0070 - 5(C ) 0.1846 6(C ) 0.1846 7(C ) 0.1846 8(C ) 0.1846 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2616 0.7384 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18368E+01 E= 0.64644E-01 ( 1.759eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00200 0.04468 - px pz py - 1 Si 1 0.00000 0.00000 -0.00000 0.00003 - s - 2 Si 0 0.06419 0.25335 - px pz py - 2 Si 1 0.00000 0.00000 0.00000 -0.00003 - s - 3 Si 0 0.01582 0.12577 - px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00003 - s - 4 Si 0 0.17961 -0.42380 - px pz py - 4 Si 1 0.00000 0.00000 0.00000 -0.00000 + 4 Si 1 0.00000 -0.00000 0.00000 -0.00000 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18459 -0.31846 0.25035 0.14317 + 5 C 1 0.18460 -0.04350 -0.12505 -0.40874 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18460 0.31847 0.25035 -0.14319 + 6 C 1 0.18460 0.04350 -0.12505 0.40874 s - 7 C 0 0.00000 -0.00000 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18459 0.31847 -0.25035 0.14317 + 7 C 1 0.18460 0.04350 0.12505 -0.40874 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18460 -0.31847 -0.25035 -0.14319 + 8 C 1 0.18460 -0.04350 0.12505 0.40874 === DISTRIBUTION === - 1(Si ) 0.0020 2(Si ) 0.0642 3(Si ) 0.0158 4(Si ) 0.1796 + 1(Si ) 0.1181 2(Si ) 0.0379 3(Si ) 0.0204 4(Si ) 0.0852 5(C ) 0.1846 6(C ) 0.1846 7(C ) 0.1846 8(C ) 0.1846 @@ -8810,47 +8758,203 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25473E+01 E=-0.16976E-01 ( -0.462eV) +*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18368E+01 E= 0.64645E-01 ( 1.759eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.02696 -0.16418 + px pz py + 1 Si 1 0.00000 -0.00000 0.00000 -0.00000 + s + 2 Si 0 0.10572 -0.32515 + px pz py + 2 Si 1 0.00000 0.00000 -0.00000 -0.00000 + s + 3 Si 0 0.09768 0.31254 + px pz py + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 + s + 4 Si 0 0.03125 0.17679 + px pz py + 4 Si 1 0.00000 0.00000 -0.00000 0.00000 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.18460 0.01059 -0.41104 0.12462 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.18460 -0.01059 -0.41104 -0.12462 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.18460 -0.01059 0.41104 0.12462 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.18460 0.01059 0.41104 -0.12462 + + +=== DISTRIBUTION === + + 1(Si ) 0.0270 2(Si ) 0.1057 3(Si ) 0.0977 4(Si ) 0.0313 + 5(C ) 0.1846 6(C ) 0.1846 7(C ) 0.1846 8(C ) 0.1846 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2616 0.7384 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18368E+01 E= 0.64645E-01 ( 1.759eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.05118 0.22623 + px pz py + 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + s + 2 Si 0 0.05256 -0.22926 + px pz py + 2 Si 1 0.00000 -0.00000 -0.00000 0.00000 + s + 3 Si 0 0.07809 -0.27944 + px pz py + 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 + s + 4 Si 0 0.07979 0.28246 + px pz py + 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.18460 0.42731 -0.00254 -0.04469 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.18460 -0.42731 -0.00254 0.04470 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.18460 -0.42731 0.00254 -0.04470 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.18460 0.42731 0.00254 0.04470 + + +=== DISTRIBUTION === + + 1(Si ) 0.0512 2(Si ) 0.0526 3(Si ) 0.0781 4(Si ) 0.0798 + 5(C ) 0.1846 6(C ) 0.1846 7(C ) 0.1846 8(C ) 0.1846 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2616 0.7384 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25473E+01 E=-0.16975E-01 ( -0.462eV) NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17265 0.28451 -0.27963 0.11625 + 1 Si 1 0.17265 0.15276 0.19650 0.33272 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17265 -0.28451 -0.27963 -0.11625 + 2 Si 1 0.17265 -0.15276 0.19650 -0.33272 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17265 -0.28451 0.27963 0.11625 + 3 Si 1 0.17265 -0.15276 -0.19650 0.33272 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17265 0.15276 -0.19650 -0.33272 + s + 5 C 0 0.20837 -0.45647 + px pz py + 5 C 1 0.00000 0.00000 0.00000 0.00000 + s + 6 C 0 0.03742 0.19343 + px pz py + 6 C 1 0.00000 0.00000 -0.00000 0.00000 + s + 7 C 0 0.00012 0.01107 + px pz py + 7 C 1 0.00000 -0.00000 0.00000 -0.00000 + s + 8 C 0 0.06349 0.25197 + px pz py + 8 C 1 0.00000 -0.00000 -0.00000 -0.00000 + + +=== DISTRIBUTION === + + 1(Si ) 0.1727 2(Si ) 0.1727 3(Si ) 0.1727 4(Si ) 0.1727 + 5(C ) 0.2084 6(C ) 0.0374 7(C ) 0.0001 8(C ) 0.0635 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3094 0.6906 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25473E+01 E=-0.16975E-01 ( -0.462eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.17265 0.04119 -0.36402 0.19607 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.17265 -0.04119 -0.36402 -0.19607 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.17265 -0.04119 0.36402 0.19607 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17265 0.28450 0.27963 -0.11625 + 4 Si 1 0.17265 0.04119 0.36402 -0.19607 s - 5 C 0 0.00657 -0.08107 + 5 C 0 0.00720 0.08485 px pz py - 5 C 1 0.00000 -0.00000 -0.00001 -0.00000 + 5 C 1 0.00000 0.00000 -0.00000 0.00000 s - 6 C 0 0.20739 0.45540 + 6 C 0 0.16197 0.40246 px pz py - 6 C 1 0.00000 0.00001 0.00003 -0.00001 + 6 C 1 0.00000 0.00000 0.00000 0.00000 s - 7 C 0 0.00556 -0.07454 + 7 C 0 0.12063 -0.34731 px pz py - 7 C 1 0.00000 -0.00001 0.00000 -0.00000 + 7 C 1 0.00000 0.00000 0.00000 -0.00000 s - 8 C 0 0.08987 -0.29979 + 8 C 0 0.01960 -0.13999 px pz py - 8 C 1 0.00000 0.00001 0.00003 0.00000 + 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === - 1(Si ) 0.1727 2(Si ) 0.1727 3(Si ) 0.1727 4(Si ) 0.1726 - 5(C ) 0.0066 6(C ) 0.2074 7(C ) 0.0056 8(C ) 0.0899 + 1(Si ) 0.1727 2(Si ) 0.1727 3(Si ) 0.1727 4(Si ) 0.1727 + 5(C ) 0.0072 6(C ) 0.1620 7(C ) 0.1206 8(C ) 0.0196 == ANGULAR MOMENTUM POPULATIONS === @@ -8862,99 +8966,47 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25473E+01 E=-0.16976E-01 ( -0.462eV) +*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25473E+01 E=-0.16975E-01 ( -0.462eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17265 0.21779 0.07811 -0.34514 + 1 Si 1 0.17265 -0.38421 0.03910 0.15331 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17265 -0.21779 0.07811 0.34514 + 2 Si 1 0.17265 0.38421 0.03910 -0.15331 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17265 -0.21779 -0.07811 -0.34514 + 3 Si 1 0.17265 0.38421 -0.03910 0.15331 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17265 0.21779 -0.07811 0.34513 + 4 Si 1 0.17265 -0.38421 -0.03910 -0.15331 s - 5 C 0 0.00109 0.03296 + 5 C 0 0.01648 0.12838 px pz py - 5 C 1 0.00000 -0.00001 0.00001 0.00001 + 5 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 6 C 0 0.01891 -0.13752 + 6 C 0 0.03266 -0.18072 px pz py - 6 C 1 0.00000 0.00001 0.00000 0.00001 + 6 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 7 C 0 0.18410 0.42906 + 7 C 0 0.11130 -0.33361 px pz py - 7 C 1 0.00000 -0.00001 -0.00001 0.00002 + 7 C 1 0.00000 0.00000 -0.00000 -0.00000 s - 8 C 0 0.10530 -0.32450 + 8 C 0 0.14896 0.38595 px pz py - 8 C 1 0.00000 -0.00000 -0.00000 0.00002 + 8 C 1 0.00000 0.00000 -0.00000 -0.00000 === DISTRIBUTION === - 1(Si ) 0.1727 2(Si ) 0.1726 3(Si ) 0.1727 4(Si ) 0.1727 - 5(C ) 0.0011 6(C ) 0.0189 7(C ) 0.1841 8(C ) 0.1053 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.3094 0.6906 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25473E+01 E=-0.16976E-01 ( -0.462eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.17265 -0.21042 -0.29725 -0.20005 - s - 2 Si 0 0.00000 0.00000 - px pz py - 2 Si 1 0.17265 0.21041 -0.29725 0.20005 - s - 3 Si 0 0.00000 -0.00000 - px pz py - 3 Si 1 0.17265 0.21042 0.29725 -0.20005 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.17265 -0.21042 0.29725 0.20005 - s - 5 C 0 0.22439 0.47370 - px pz py - 5 C 1 0.00000 0.00001 -0.00000 0.00001 - s - 6 C 0 0.00574 -0.07578 - px pz py - 6 C 1 0.00000 -0.00000 0.00002 0.00000 - s - 7 C 0 0.04239 -0.20590 - px pz py - 7 C 1 0.00000 0.00001 -0.00001 0.00000 - s - 8 C 0 0.03687 -0.19202 - px pz py - 8 C 1 0.00000 -0.00001 0.00001 0.00001 - - -=== DISTRIBUTION === - - 1(Si ) 0.1727 2(Si ) 0.1726 3(Si ) 0.1727 4(Si ) 0.1727 - 5(C ) 0.2244 6(C ) 0.0057 7(C ) 0.0424 8(C ) 0.0369 + 1(Si ) 0.1727 2(Si ) 0.1727 3(Si ) 0.1727 4(Si ) 0.1727 + 5(C ) 0.0165 6(C ) 0.0327 7(C ) 0.1113 8(C ) 0.1490 == ANGULAR MOMENTUM POPULATIONS === @@ -8970,35 +9022,35 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.15182 -0.38964 + 1 Si 0 0.15182 -0.38963 px pz py - 1 Si 1 0.00000 0.00000 0.00000 0.00000 + 1 Si 1 0.00000 -0.00000 0.00000 0.00000 s - 2 Si 0 0.15181 -0.38963 + 2 Si 0 0.15182 -0.38963 px pz py - 2 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + 2 Si 1 0.00000 0.00000 -0.00000 -0.00000 s - 3 Si 0 0.15181 -0.38963 + 3 Si 0 0.15182 -0.38963 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 3 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 4 Si 0 0.15181 -0.38963 + 4 Si 0 0.15182 -0.38963 px pz py 4 Si 1 0.00000 -0.00000 0.00000 0.00000 s - 5 C 0 0.09819 -0.31335 + 5 C 0 0.09818 -0.31334 px pz py - 5 C 1 0.00000 -0.00000 -0.00000 -0.00000 + 5 C 1 0.00000 0.00000 0.00000 0.00000 s - 6 C 0 0.09819 -0.31335 + 6 C 0 0.09818 -0.31334 px pz py - 6 C 1 0.00000 0.00000 -0.00000 0.00000 + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 s - 7 C 0 0.09819 -0.31335 + 7 C 0 0.09818 -0.31334 px pz py - 7 C 1 0.00000 0.00000 0.00000 -0.00000 + 7 C 1 0.00000 0.00000 -0.00000 -0.00000 s - 8 C 0 0.09819 -0.31335 + 8 C 0 0.09818 -0.31334 px pz py 8 C 1 0.00000 -0.00000 0.00000 0.00000 @@ -9013,22 +9065,22 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51391 0.34802 1.16589 - 1 Si DOWN 1.51391 0.34802 1.16589 - 2 Si UP 1.51389 0.34802 1.16587 - 2 Si DOWN 1.51389 0.34802 1.16587 - 3 Si UP 1.51390 0.34802 1.16588 - 3 Si DOWN 1.51390 0.34802 1.16588 - 4 Si UP 1.51389 0.34802 1.16587 - 4 Si DOWN 1.51389 0.34802 1.16587 + 1 Si UP 1.51390 0.34802 1.16587 + 1 Si DOWN 1.51390 0.34802 1.16587 + 2 Si UP 1.51390 0.34802 1.16587 + 2 Si DOWN 1.51390 0.34802 1.16587 + 3 Si UP 1.51390 0.34802 1.16587 + 3 Si DOWN 1.51390 0.34802 1.16587 + 4 Si UP 1.51390 0.34802 1.16587 + 4 Si DOWN 1.51390 0.34802 1.16587 5 C UP 2.48610 0.33023 2.15587 5 C DOWN 2.48610 0.33023 2.15587 6 C UP 2.48610 0.33023 2.15587 @@ -9046,7 +9098,7 @@ NO ATOM SPIN TOTAL s p d f UP 16.96% 83.04% 0.00% 0.00% UP 16.96% 83.04% 0.00% 0.00% TOTAL 16.96% 83.04% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -9055,72 +9107,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -2.727 4.000 1.273 - 2 Si -2.727 4.000 1.273 - 3 Si -2.724 4.000 1.276 - 4 Si -2.729 4.000 1.271 - 5 C -5.274 4.000 -1.274 - 6 C -5.272 4.000 -1.272 - 7 C -5.273 4.000 -1.273 - 8 C -5.273 4.000 -1.273 + 1 Si -2.595 4.000 1.405 + 2 Si -2.595 4.000 1.405 + 3 Si -2.595 4.000 1.405 + 4 Si -2.595 4.000 1.405 + 5 C -5.405 4.000 -1.405 + 6 C -5.405 4.000 -1.405 + 7 C -5.405 4.000 -1.405 + 8 C -5.405 4.000 -1.405 Total Q -32.000 32.000 0.000 - - + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -2.207 6.096 -6.616 - 2 Si 4.000 -2.200 6.085 -6.611 - 3 Si 4.000 -2.162 6.016 -6.578 - 4 Si 4.000 -2.244 6.163 -6.649 - 5 C 4.000 -0.170 1.116 -6.220 - 6 C 4.000 -0.148 1.077 -6.201 - 7 C 4.000 -0.161 1.099 -6.212 - 8 C 4.000 -0.160 1.098 -6.211 + 1 Si 4.000 2.154 -1.364 -3.385 + 2 Si 4.000 2.154 -1.364 -3.385 + 3 Si 4.000 2.154 -1.364 -3.385 + 4 Si 4.000 2.154 -1.364 -3.385 + 5 C 4.000 1.984 -2.324 -5.065 + 6 C 4.000 1.984 -2.324 -5.065 + 7 C 4.000 1.984 -2.324 -5.065 + 8 C 4.000 1.984 -2.324 -5.065 === Electric Field at Atoms === 1 Si Atomic Electric Field =( 0.00000 0.00000 0.00000 ) - (ion) =( -0.00000 -0.00001 -0.00000 ) - (electronic) =( 0.00000 0.00001 0.00001 ) - 2 Si Atomic Electric Field =( -0.00000 -0.00001 -0.00000 ) - (ion) =( 0.00000 0.00003 0.00000 ) - (electronic) =( -0.00000 -0.00004 -0.00001 ) - 3 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) - (ion) =( -0.00000 0.00001 0.00000 ) - (electronic) =( 0.00000 -0.00001 -0.00000 ) - 4 Si Atomic Electric Field =( -0.00000 0.00001 0.00000 ) - (ion) =( 0.00000 -0.00003 -0.00000 ) - (electronic) =( -0.00000 0.00004 0.00000 ) - 5 C Atomic Electric Field =( 0.00001 0.00004 0.00004 ) - (ion) =( -0.00001 -0.00002 -0.00001 ) - (electronic) =( 0.00001 0.00006 0.00005 ) - 6 C Atomic Electric Field =( -0.00002 -0.00005 0.00003 ) - (ion) =( 0.00001 0.00002 -0.00001 ) - (electronic) =( -0.00002 -0.00007 0.00004 ) - 7 C Atomic Electric Field =( -0.00001 0.00004 -0.00004 ) - (ion) =( 0.00001 -0.00002 0.00001 ) - (electronic) =( -0.00001 0.00006 -0.00005 ) - 8 C Atomic Electric Field =( 0.00002 -0.00004 -0.00003 ) - (ion) =( -0.00001 0.00002 0.00001 ) - (electronic) =( 0.00002 -0.00006 -0.00004 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 2 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) + 3 Si Atomic Electric Field =( 0.00000 0.00000 -0.00000 ) + (ion) =( -0.00000 -0.00000 0.00000 ) + (electronic) =( 0.00000 0.00000 -0.00000 ) + 4 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (ion) =( 0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 0.00000 0.00000 ) + 5 C Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 6 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) + 7 C Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 8 C Atomic Electric Field =( -0.00000 0.00000 -0.00000 ) + (ion) =( 0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 0.00000 -0.00000 ) output psi filename:./SiC.stress.movecs @@ -9128,90 +9180,95 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.489978E+00 - main loop : 0.533311E+00 - epilogue : 0.304897E+00 - total : 0.132819E+01 - cputime/step: 0.121207E-01 ( 44 evalulations, 20 linesearches) + prologue : 0.131508E+00 + main loop : 0.303908E+01 + epilogue : 0.167994E+00 + total : 0.333858E+01 + cputime/step: 0.574495E-02 ( 529 evalulations, 75 linesearches) Time spent doing total step percent - total time : 0.133073E+01 0.302438E-01 100.0 % - i/o time : 0.376627E+00 0.855970E-02 28.3 % - FFTs : 0.143478E-01 0.326085E-03 1.1 % - dot products : 0.542774E-01 0.123358E-02 4.1 % - geodesic : 0.106079E+00 0.241088E-02 8.0 % - ffm_dgemm : 0.122519E-01 0.278452E-03 0.9 % - fmf_dgemm : 0.868932E-01 0.197484E-02 6.5 % - m_diagonalize : 0.210116E-02 0.477537E-04 0.2 % - exchange correlation : 0.333672E-01 0.758344E-03 2.5 % - local pseudopotentials : 0.939369E-04 0.213493E-05 0.0 % - non-local pseudopotentials : 0.976486E-01 0.221929E-02 7.3 % - hartree potentials : 0.132748E-02 0.301699E-04 0.1 % - ion-ion interaction : 0.997152E-01 0.226626E-02 7.5 % - structure factors : 0.251955E-01 0.572625E-03 1.9 % - phase factors : 0.166893E-04 0.379302E-06 0.0 % - masking and packing : 0.295750E-01 0.672160E-03 2.2 % - queue fft : 0.139348E+00 0.316701E-02 10.5 % - queue fft (serial) : 0.962233E-01 0.218689E-02 7.2 % - queue fft (message passing): 0.386290E-01 0.877932E-03 2.9 % - - >>> JOB COMPLETED AT Fri May 17 10:59:23 2013 <<< + total time : 0.334062E+01 0.631497E-02 100.0 % + i/o time : 0.125105E+00 0.236494E-03 3.7 % + FFTs : 0.157641E+00 0.297999E-03 4.7 % + dot products : 0.227865E+00 0.430747E-03 6.8 % + geodesic : 0.327404E+00 0.618912E-03 9.8 % + ffm_dgemm : 0.147478E-01 0.278786E-04 0.4 % + fmf_dgemm : 0.801015E-01 0.151421E-03 2.4 % + mmm_dgemm : 0.286236E-02 0.541089E-05 0.1 % + m_diagonalize : 0.609413E-02 0.115201E-04 0.2 % + exchange correlation : 0.145995E+00 0.275982E-03 4.4 % + local pseudopotentials : 0.488240E-04 0.922949E-07 0.0 % + non-local pseudopotentials : 0.190773E+00 0.360629E-03 5.7 % + hartree potentials : 0.892919E-02 0.168794E-04 0.3 % + ion-ion interaction : 0.347852E-01 0.657565E-04 1.0 % + structure factors : 0.328735E-01 0.621427E-04 1.0 % + phase factors : 0.150560E-04 0.284612E-07 0.0 % + masking and packing : 0.551236E+00 0.104203E-02 16.5 % + queue fft : 0.197250E+01 0.372873E-02 59.0 % + queue fft (serial) : 0.425608E+00 0.804552E-03 12.7 % + queue fft (message passing): 0.152454E+01 0.288192E-02 45.6 % + non-local psp FFM : 0.121000E+00 0.228733E-03 3.6 % + non-local psp FMF : 0.447593E-01 0.846111E-04 1.3 % + non-local psp FFM A : 0.866638E-02 0.163826E-04 0.3 % + non-local psp FFM B : 0.916084E-01 0.173173E-03 2.7 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:40 2023 <<< Line search: - step= 1.00 grad=-1.1D-04 hess= 7.2D-06 energy= -38.356502 mode=restrict + step= 1.00 grad=-1.1D-04 hess= 7.1D-06 energy= -38.356502 mode=restrict new step= 4.00 predicted energy= -38.356736 -------- Step 3 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 4.09608244 4.09610381 4.09609931 - 2 Si 14.0000 8.19215229 8.19202334 4.09606225 - 3 Si 14.0000 0.00000759 4.09605419 8.19215929 - 4 Si 14.0000 4.09607748 0.00013480 0.00000239 - 5 C 6.0000 6.14403438 6.14408328 6.14421845 - 6 C 6.0000 2.04795611 2.04806365 6.14395939 - 7 C 6.0000 2.04815054 6.14406142 2.04795999 - 8 C 6.0000 6.14417806 2.04810267 2.04818869 - + 1 Si 14.0000 4.09608253 4.09608127 4.09609739 + 2 Si 14.0000 8.19215946 8.19215500 4.09606197 + 3 Si 14.0000 0.00000088 4.09608173 8.19215577 + 4 Si 14.0000 4.09607753 0.00000843 0.00000335 + 5 C 6.0000 6.14412542 6.14414336 6.14412922 + 6 C 6.0000 2.04802037 2.04802303 6.14410910 + 7 C 6.0000 2.04806049 6.14409902 2.04803706 + 8 C 6.0000 6.14411473 2.04806197 2.04804154 + Lattice Parameters ------------------ - + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - + a1=< 8.192 0.000 -0.000 > - a2=< 0.000 8.192 -0.000 > - a3=< -0.000 -0.000 8.192 > + a2=< 0.000 8.192 0.000 > + a3=< -0.000 0.000 8.192 > a= 8.192 b= 8.192 c= 8.192 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 549.8 - + reciprocal lattice vectors in a.u. - + b1=< 0.767 -0.000 0.000 > - b2=< -0.000 0.767 0.000 > - b3=< 0.000 0.000 0.767 > - + b2=< -0.000 0.767 -0.000 > + b3=< 0.000 -0.000 0.767 > + Atomic Mass ----------- - + Si 27.976930 C 12.000000 - - + + **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -9222,13 +9279,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:23 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:40 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -9242,18 +9301,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -9269,7 +9321,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -9277,36 +9329,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 8.192 0.000 -0.000 > - a2=< 0.000 8.192 -0.000 > - a3=< -0.000 -0.000 8.192 > + a2=< 0.000 8.192 0.000 > + a3=< -0.000 0.000 8.192 > reciprocal: b1=< 0.767 -0.000 0.000 > - b2=< -0.000 0.767 0.000 > - b3=< 0.000 0.000 0.767 > + b2=< -0.000 0.767 -0.000 > + b3=< 0.000 -0.000 0.767 > lattice: a= 8.192 b= 8.192 c= 8.192 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 549.8 - density cutoff= 18.757 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.757 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.61 and 8 - madelung= 1.76011888 + density cutoff= 18.757 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.757 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.61 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.08201030) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -9317,108 +9369,120 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:24 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:40 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835673462E+02 -0.35744E-06 0.14673E-04 - 20 -0.3835673513E+02 -0.78142E-08 0.53602E-08 - 30 -0.3835673515E+02 -0.29511E-08 0.16709E-08 - 40 -0.3835673516E+02 -0.56568E-09 0.75928E-09 + 10 -0.3835673371E+02 -0.60031E-06 0.15174E-04 + 20 -0.3835673479E+02 -0.30338E-08 0.38399E-07 + 30 -0.3835673488E+02 -0.38704E-08 0.45725E-08 + - 10 steepest descent iterations performed + 40 -0.3835673508E+02 0.00000E+00 0.24896E-08 + 50 -0.3835673518E+02 -0.23848E-09 0.59584E-08 + - 10 steepest descent iterations performed + 60 -0.3835673518E+02 -0.35527E-14 0.37968E-10 + 70 -0.3835673518E+02 -0.19387E-10 0.86960E-10 + - 10 steepest descent iterations performed + 80 -0.3835673518E+02 -0.26183E-11 0.13767E-10 + 90 -0.3835673518E+02 -0.25686E-11 0.26148E-11 + 100 -0.3835673518E+02 -0.11866E-11 0.23044E-11 + 110 -0.3835673518E+02 -0.30997E-11 0.31185E-11 + - 10 steepest descent iterations performed + 120 -0.3835673518E+02 -0.44995E-11 0.36123E-11 + - 10 steepest descent iterations performed + 130 -0.3835673518E+02 0.71054E-14 0.17679E-11 + *** energy going up. iteration not terminated + - 10 steepest descent iterations performed + 140 -0.3835673518E+02 -0.25935E-12 0.79775E-14 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:25 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:45 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835673516E+02 ( -0.47946E+01/ion) - total orbital energy: 0.4981909553E+01 ( 0.31137E+00/electron) - hartree energy : 0.5034426785E+01 ( 0.31465E+00/electron) - exc-corr energy : -0.1230410868E+02 ( -0.76901E+00/electron) - ion-ion energy : -0.4208353642E+02 ( -0.52604E+01/ion) + total energy : -0.3835673518E+02 ( -0.47946E+01/ion) + total orbital energy: 0.4981906194E+01 ( 0.31137E+00/electron) + hartree energy : 0.5034420269E+01 ( 0.31465E+00/electron) + exc-corr energy : -0.1230410769E+02 ( -0.76901E+00/electron) + ion-ion energy : -0.4208353929E+02 ( -0.52604E+01/ion) - kinetic (planewave) : 0.2425220415E+02 ( 0.15158E+01/electron) - V_local (planewave) : -0.1585221471E+02 ( -0.99076E+00/electron) - V_nl (planewave) : 0.2596493716E+01 ( 0.16228E+00/electron) - V_Coul (planewave) : 0.1006885357E+02 ( 0.62930E+00/electron) - V_xc. (planewave) : -0.1608342717E+02 ( -0.10052E+01/electron) - Virial Coefficient : -0.7945791021E+00 + kinetic (planewave) : 0.2425222118E+02 ( 0.15158E+01/electron) + V_local (planewave) : -0.1585220965E+02 ( -0.99076E+00/electron) + V_nl (planewave) : 0.2596479993E+01 ( 0.16228E+00/electron) + V_Coul (planewave) : 0.1006884054E+02 ( 0.62930E+00/electron) + V_xc. (planewave) : -0.1608342587E+02 ( -0.10052E+01/electron) + Virial Coefficient : -0.7945793849E+00 orbital energies: - 0.3662179E+00 ( 9.965eV) 0.3662177E+00 ( 9.965eV) - 0.3662176E+00 ( 9.965eV) - 0.2416696E+00 ( 6.576eV) - 0.2416686E+00 ( 6.576eV) - 0.2416677E+00 ( 6.576eV) - 0.2416656E+00 ( 6.576eV) - 0.2416645E+00 ( 6.576eV) - 0.2416636E+00 ( 6.576eV) - 0.6646346E-01 ( 1.809eV) - 0.6646303E-01 ( 1.809eV) - 0.6646215E-01 ( 1.809eV) - -0.1512470E-01 ( -0.412eV) - -0.1512470E-01 ( -0.412eV) - -0.1512471E-01 ( -0.412eV) - -0.2117127E+00 ( -5.761eV) + 0.3662175E+00 ( 9.965eV) + 0.3662175E+00 ( 9.965eV) + 0.2416671E+00 ( 6.576eV) + 0.2416669E+00 ( 6.576eV) + 0.2416666E+00 ( 6.576eV) + 0.2416665E+00 ( 6.576eV) + 0.2416662E+00 ( 6.576eV) + 0.2416659E+00 ( 6.576eV) + 0.6646287E-01 ( 1.809eV) + 0.6646286E-01 ( 1.809eV) + 0.6646284E-01 ( 1.809eV) + -0.1512485E-01 ( -0.412eV) + -0.1512486E-01 ( -0.412eV) + -0.1512488E-01 ( -0.412eV) + -0.2117128E+00 ( -5.761eV) - Total PSPW energy : -0.3835673516E+02 + Total PSPW energy : -0.3835673518E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( -0.0000, -0.0000, -0.0000 ) -spin down ( -0.0000, -0.0000, -0.0000 ) - total ( -0.0000, -0.0000, -0.0000 ) -ionic ( -0.0000, -0.0000, 0.0000 ) -crystal ( -0.0000, -0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0001 ) au -|mu| = 0.0001 au, 0.0002 Debye +spin up ( -0.0000, 0.0000, -0.0000 ) +spin down ( -0.0000, 0.0000, -0.0000 ) + total ( -0.0000, 0.0000, -0.0000 ) +ionic ( 0.0000, 0.0000, -0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, 0.0000, 0.0001 ) au -|mu| = 0.0001 au, 0.0002 Debye +|mu| = 0.0001 au, 0.0001 Debye -Translation force removed: ( 0.00000 0.00000 -0.00000) +Translation force removed: ( -0.00000 0.00000 -0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00000 -0.00000 -0.00000 ) - 2 Si ( 0.00000 0.00002 0.00000 ) - 3 Si ( -0.00000 0.00000 0.00000 ) - 4 Si ( 0.00000 -0.00002 -0.00000 ) - 5 C ( 0.00002 0.00001 -0.00002 ) - 6 C ( 0.00002 -0.00001 0.00003 ) - 7 C ( -0.00002 0.00001 0.00001 ) - 8 C ( -0.00001 -0.00002 -0.00003 ) - C.O.M. ( -0.00000 -0.00000 -0.00000 ) + 1 Si ( -0.000000 0.000000 -0.000003 ) + 2 Si ( 0.000000 0.000001 0.000002 ) + 3 Si ( -0.000000 0.000000 0.000000 ) + 4 Si ( 0.000000 -0.000001 -0.000001 ) + 5 C ( -0.000001 -0.000006 -0.000002 ) + 6 C ( 0.000005 0.000005 0.000003 ) + 7 C ( -0.000005 0.000006 0.000001 ) + 8 C ( 0.000002 -0.000006 -0.000000 ) + C.O.M. ( 0.000000 0.000000 -0.000000 ) =============================================== - |F| = 0.712268E-04 - |F|/nion = 0.890335E-05 - max|Fatom|= 0.379698E-04 ( 0.002eV/Angstrom) + |F| = 0.144412E-04 + |F|/nion = 0.180515E-05 + max|Fatom|= 0.776732E-05 ( 0.000eV/Angstrom) - pseudopotential is not correctly formatted:Si.vpp2 - + pseudopotential is not correctly formatted: + Si.vpp2 + Outputing formatted_stress_filename: ./Si.vpp2 - pseudopotential is not correctly formatted:C.vpp2 - + pseudopotential is not correctly formatted: + C.vpp2 + Outputing formatted_stress_filename: ./C.vpp2 @@ -9429,68 +9493,70 @@ Translation force removed: ( 0.00000 0.00000 -0.00000) ============= total gradient ============== S = ( 0.00383 0.00000 -0.00000 ) - ( 0.00000 0.00383 -0.00000 ) - ( -0.00000 -0.00000 0.00383 ) + ( 0.00000 0.00383 0.00000 ) + ( -0.00000 0.00000 0.00383 ) =================================================== - |S| = 0.66270E-02 + |S| = 0.66277E-02 pressure = 0.383E-02 au = 0.113E+01 Mbar = 0.113E+03 GPa = 0.111E+07 atm - + dE/da = 0.00383 dE/db = 0.00383 dE/dc = 0.00383 - dE/dalpha = 0.00000 + dE/dalpha = -0.00000 dE/dbeta = 0.00000 dE/dgamma = -0.00000 - - atomic orbitals are not correctly formatted:Si.aorb - + + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si -2.167550 -2.167539 -2.167541 -Si -0.000004 -0.000072 2.167542 -Si 0.000004 2.167538 -0.000001 -Si 2.167550 0.000071 0.000001 -C -1.083821 -1.083795 -1.083724 -C 1.083731 1.083788 -1.083861 -C 1.083834 -1.083807 1.083733 -C -1.083745 1.083809 1.083854 + + 8 + +Si -2.167549 2.167550 -2.167541 +Si -0.000001 -0.000003 2.167542 +Si 0.000000 -2.167551 -0.000003 +Si 2.167550 0.000004 0.000002 +C -1.083773 -1.083765 -1.083771 +C 1.083766 1.083766 -1.083781 +C 1.083786 -1.083787 1.083773 +C -1.083778 1.083786 1.083777 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -9506,37 +9572,37 @@ C -1.083745 1.083809 1.083854 NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01329 -0.07946 0.06863 -0.04760 + 1 Si 1 0.01330 0.07534 0.05412 -0.06851 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01329 -0.07941 0.06868 -0.04765 + 2 Si 1 0.01330 0.07534 0.05412 -0.06851 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01330 -0.07939 0.06879 -0.04760 + 3 Si 1 0.01330 0.07534 0.05411 -0.06852 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01331 -0.07946 0.06876 -0.04765 + 4 Si 1 0.01330 0.07535 0.05411 -0.06850 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23672 0.33512 -0.28991 0.20093 + 5 C 1 0.23670 -0.31787 -0.22831 0.28903 s - 6 C 0 0.00000 -0.00003 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23669 0.33508 -0.28990 0.20092 + 6 C 1 0.23670 -0.31786 -0.22831 0.28903 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23669 0.33509 -0.28988 0.20092 + 7 C 1 0.23670 -0.31786 -0.22831 0.28903 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23670 0.33511 -0.28988 0.20094 + 8 C 1 0.23670 -0.31787 -0.22831 0.28903 === DISTRIBUTION === @@ -9558,37 +9624,37 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00001 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01329 0.00530 -0.06144 -0.09738 + 1 Si 1 0.01330 0.01119 -0.09573 -0.06332 s - 2 Si 0 0.00000 0.00003 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01330 0.00521 -0.06145 -0.09747 + 2 Si 1 0.01330 0.01118 -0.09573 -0.06332 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01329 0.00518 -0.06149 -0.09739 + 3 Si 1 0.01330 0.01117 -0.09573 -0.06332 s - 4 Si 0 0.00000 -0.00003 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01331 0.00529 -0.06149 -0.09748 + 4 Si 1 0.01330 0.01119 -0.09573 -0.06332 s - 5 C 0 0.00000 0.00003 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23669 -0.02210 0.25930 0.41105 + 5 C 1 0.23670 -0.04717 0.40387 0.26714 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23669 -0.02216 0.25931 0.41105 + 6 C 1 0.23670 -0.04718 0.40387 0.26714 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23672 -0.02216 0.25935 0.41106 + 7 C 1 0.23671 -0.04718 0.40387 0.26714 s - 8 C 0 0.00000 -0.00003 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23671 -0.02209 0.25935 0.41105 + 8 C 1 0.23670 -0.04717 0.40387 0.26714 === DISTRIBUTION === @@ -9612,35 +9678,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01329 -0.08337 -0.06930 0.03920 + 1 Si 1 0.01330 0.08658 -0.03472 0.06779 s - 2 Si 0 0.00000 -0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01331 -0.08348 -0.06928 0.03922 + 2 Si 1 0.01330 0.08659 -0.03473 0.06779 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01330 -0.08350 -0.06923 0.03921 + 3 Si 1 0.01330 0.08659 -0.03473 0.06778 s - 4 Si 0 0.00000 0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01329 -0.08341 -0.06928 0.03922 + 4 Si 1 0.01330 0.08658 -0.03473 0.06780 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23669 0.35201 0.29226 -0.16543 + 5 C 1 0.23670 -0.36529 0.14651 -0.28601 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23672 0.35204 0.29227 -0.16545 + 6 C 1 0.23670 -0.36529 0.14651 -0.28601 s - 7 C 0 0.00000 -0.00002 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23670 0.35203 0.29224 -0.16543 + 7 C 1 0.23670 -0.36529 0.14651 -0.28600 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23669 0.35201 0.29225 -0.16543 + 8 C 1 0.23670 -0.36529 0.14651 -0.28601 === DISTRIBUTION === @@ -9662,43 +9728,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.07720 -0.23356 -0.15014 -0.01032 + 1 Si 1 0.05096 0.14183 -0.00642 0.17552 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.06012 -0.19280 0.15013 0.02027 + 2 Si 1 0.14922 -0.28685 0.00642 0.25864 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.12492 0.19279 -0.29606 0.01032 + 3 Si 1 0.11537 0.28685 0.04775 -0.17552 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.14260 0.23356 0.29605 -0.02026 + 4 Si 1 0.08929 -0.14182 -0.04775 -0.25864 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.10072 0.26447 0.04327 0.17001 + 5 C 1 0.14156 -0.28826 -0.20949 0.12076 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.19869 -0.27652 -0.04325 0.34693 + 6 C 1 0.10363 -0.23815 0.20949 0.05508 s - 7 C 0 0.00000 -0.00002 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.10541 0.27652 0.00618 -0.17001 + 7 C 1 0.16756 0.23814 -0.31027 -0.12076 s - 8 C 0 0.00000 0.00002 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.19034 -0.26446 -0.00617 -0.34693 + 8 C 1 0.18240 0.28826 0.31027 -0.05508 === DISTRIBUTION === - 1(Si ) 0.0772 2(Si ) 0.0601 3(Si ) 0.1249 4(Si ) 0.1426 - 5(C ) 0.1007 6(C ) 0.1987 7(C ) 0.1054 8(C ) 0.1903 + 1(Si ) 0.0510 2(Si ) 0.1492 3(Si ) 0.1154 4(Si ) 0.0893 + 5(C ) 0.1416 6(C ) 0.1036 7(C ) 0.1676 8(C ) 0.1824 == ANGULAR MOMENTUM POPULATIONS === @@ -9716,41 +9782,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.07694 -0.15515 0.22981 -0.00776 + 1 Si 1 0.11489 0.27486 0.03735 0.19479 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.14257 0.29312 -0.22981 -0.06193 + 2 Si 1 0.04964 0.12346 -0.03735 -0.18165 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.12171 -0.29314 -0.18900 0.00776 + 3 Si 1 0.09248 -0.12346 0.19824 -0.19479 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.06363 0.15513 0.18901 0.06194 + 4 Si 1 0.14784 -0.27486 -0.19824 0.18165 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.17132 0.01752 0.23891 -0.33755 + 5 C 1 0.14585 -0.15078 -0.31999 -0.14394 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.09055 0.06699 -0.23892 0.17024 + 6 C 1 0.23551 0.13485 0.31999 -0.33901 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.21121 -0.06698 0.30460 0.33755 + 7 C 1 0.05752 -0.13485 0.13643 0.14394 s - 8 C 0 0.00000 0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.12207 -0.01751 -0.30460 -0.17024 + 8 C 1 0.15628 0.15079 -0.13643 0.33901 === DISTRIBUTION === - 1(Si ) 0.0769 2(Si ) 0.1426 3(Si ) 0.1217 4(Si ) 0.0636 - 5(C ) 0.1713 6(C ) 0.0906 7(C ) 0.2112 8(C ) 0.1221 + 1(Si ) 0.1149 2(Si ) 0.0496 3(Si ) 0.0925 4(Si ) 0.1478 + 5(C ) 0.1458 6(C ) 0.2355 7(C ) 0.0575 8(C ) 0.1563 == ANGULAR MOMENTUM POPULATIONS === @@ -9768,41 +9834,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.00462 0.00073 -0.06791 -0.00200 + 1 Si 1 0.16791 -0.04860 -0.40667 -0.01314 s - 2 Si 0 0.00000 -0.00002 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.20198 -0.02663 0.06791 -0.44347 + 2 Si 1 0.18497 -0.09518 0.40667 -0.10264 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.00115 0.02663 0.02092 0.00200 + 3 Si 1 0.02415 0.09518 0.12214 0.01314 s - 4 Si 0 0.00000 -0.00002 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.19710 -0.00073 -0.02093 0.44346 + 4 Si 1 0.02782 0.04860 -0.12214 0.10264 s - 5 C 0 0.00000 0.00002 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.17475 0.29854 -0.28422 0.06958 + 5 C 1 0.23195 0.24267 -0.08249 0.40774 s - 6 C 0 0.00000 0.00002 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.14059 0.24157 0.28422 -0.03817 + 6 C 1 0.07175 -0.10230 0.08249 -0.23342 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.12621 -0.24157 0.25104 -0.06954 + 7 C 1 0.17740 0.10230 0.02602 -0.40774 s - 8 C 0 0.00000 0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.15360 -0.29854 -0.25104 0.03814 + 8 C 1 0.11405 -0.24268 -0.02602 0.23341 === DISTRIBUTION === - 1(Si ) 0.0046 2(Si ) 0.2020 3(Si ) 0.0012 4(Si ) 0.1971 - 5(C ) 0.1747 6(C ) 0.1406 7(C ) 0.1262 8(C ) 0.1536 + 1(Si ) 0.1679 2(Si ) 0.1850 3(Si ) 0.0242 4(Si ) 0.0278 + 5(C ) 0.2320 6(C ) 0.0718 7(C ) 0.1774 8(C ) 0.1141 == ANGULAR MOMENTUM POPULATIONS === @@ -9818,95 +9884,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.19310 0.09777 0.03119 0.42728 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.00162 -0.02350 -0.03118 -0.00953 - s - 3 Si 0 0.00000 -0.00000 - px pz py - 3 Si 1 0.19180 0.02349 -0.09319 -0.42727 - s - 4 Si 0 0.00000 0.00000 - px pz py - 4 Si 1 0.01833 -0.09776 0.09319 0.00952 - s - 5 C 0 0.00000 0.00000 - px pz py - 5 C 1 0.17547 -0.21566 -0.33832 -0.12043 - s - 6 C 0 0.00000 0.00001 - px pz py - 6 C 1 0.19997 -0.29084 0.33832 0.03038 - s - 7 C 0 0.00000 -0.00001 - px pz py - 7 C 1 0.13568 0.29085 0.19129 0.12042 - s - 8 C 0 0.00000 0.00001 - px pz py - 8 C 1 0.08403 0.21566 -0.19129 -0.03038 - - -=== DISTRIBUTION === - - 1(Si ) 0.1931 2(Si ) 0.0016 3(Si ) 0.1918 4(Si ) 0.0183 - 5(C ) 0.1755 6(C ) 0.2000 7(C ) 0.1357 8(C ) 0.0840 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13387E+01 E= 0.24166E+00 ( 6.576eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00000 - px pz py - 1 Si 1 0.13247 -0.28831 -0.17581 0.13578 + 1 Si 1 0.07373 0.02929 -0.11342 0.24496 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.05095 0.13880 0.17578 0.02804 + 2 Si 1 0.01948 0.05351 0.11343 -0.06125 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.08761 -0.13878 0.22341 -0.13578 + 3 Si 1 0.18495 -0.05352 -0.34940 -0.24496 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.13382 0.28831 -0.22340 -0.02804 + 4 Si 1 0.12669 -0.02929 0.34940 0.06125 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.16457 -0.12818 0.19361 0.33265 + 5 C 1 0.09520 0.16921 -0.17094 -0.19326 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.06536 -0.07045 -0.19361 -0.15136 + 6 C 1 0.19147 -0.39195 0.17095 0.09285 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.22076 0.07045 0.32424 -0.33265 + 7 C 1 0.23110 0.39195 0.20032 0.19326 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.14447 0.12818 -0.32424 0.15136 + 8 C 1 0.07738 -0.16921 -0.20032 -0.09285 === DISTRIBUTION === - 1(Si ) 0.1325 2(Si ) 0.0510 3(Si ) 0.0876 4(Si ) 0.1338 - 5(C ) 0.1646 6(C ) 0.0654 7(C ) 0.2208 8(C ) 0.1445 + 1(Si ) 0.0737 2(Si ) 0.0195 3(Si ) 0.1849 4(Si ) 0.1267 + 5(C ) 0.0952 6(C ) 0.1915 7(C ) 0.2311 8(C ) 0.0774 == ANGULAR MOMENTUM POPULATIONS === @@ -9918,47 +9932,99 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13387E+01 E= 0.24166E+00 ( 6.576eV) +*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13387E+01 E= 0.24167E+00 ( 6.576eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.12296 -0.17643 0.30097 0.03536 + 1 Si 1 0.14853 0.28782 -0.12883 -0.22156 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.15003 -0.24249 -0.30097 -0.02530 + 2 Si 1 0.06121 0.13787 0.12883 0.16002 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.08008 0.24250 0.14149 -0.03536 + 3 Si 1 0.07738 -0.13787 -0.09632 0.22157 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.05178 0.17640 -0.14150 0.02530 + 4 Si 1 0.11773 -0.28782 0.09632 -0.16003 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.10590 -0.27433 -0.07684 0.15728 + 5 C 1 0.10674 0.17380 0.14043 -0.23836 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.19757 0.26214 0.07684 0.35064 + 6 C 1 0.10672 -0.09918 -0.14043 -0.27778 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.09346 -0.26214 -0.00328 -0.15728 + 7 C 1 0.17049 0.09918 -0.32224 0.23836 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.19822 0.27434 0.00329 -0.35064 + 8 C 1 0.21120 -0.17380 0.32224 0.27778 === DISTRIBUTION === - 1(Si ) 0.1230 2(Si ) 0.1500 3(Si ) 0.0801 4(Si ) 0.0518 - 5(C ) 0.1059 6(C ) 0.1976 7(C ) 0.0935 8(C ) 0.1982 + 1(Si ) 0.1485 2(Si ) 0.0612 3(Si ) 0.0774 4(Si ) 0.1177 + 5(C ) 0.1067 6(C ) 0.1067 7(C ) 0.1705 8(C ) 0.2112 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13387E+01 E= 0.24167E+00 ( 6.576eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.05125 -0.14387 -0.07842 0.15622 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.14275 0.27196 0.07842 0.25027 + s + 3 Si 0 0.00000 0.00000 + px pz py + 3 Si 1 0.11294 -0.27196 0.12070 -0.15622 + s + 4 Si 0 0.00000 0.00000 + px pz py + 4 Si 1 0.09791 0.14387 -0.12070 -0.25027 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.17142 -0.27206 0.30911 0.04306 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.18365 -0.22080 -0.30911 -0.19837 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.08866 0.22080 0.19507 -0.04306 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.15142 0.27206 -0.19507 0.19837 + + +=== DISTRIBUTION === + + 1(Si ) 0.0513 2(Si ) 0.1427 3(Si ) 0.1129 4(Si ) 0.0979 + 5(C ) 0.1714 6(C ) 0.1836 7(C ) 0.0887 8(C ) 0.1514 == ANGULAR MOMENTUM POPULATIONS === @@ -9974,42 +10040,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00178 -0.04223 + 1 Si 0 0.00874 -0.09347 px pz py - 1 Si 1 0.00000 0.00000 -0.00001 0.00002 + 1 Si 1 0.00000 -0.00000 0.00001 -0.00000 s - 2 Si 0 0.06560 -0.25612 + 2 Si 0 0.15988 0.39984 px pz py - 2 Si 1 0.00000 0.00000 0.00001 -0.00003 + 2 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 3 Si 0 0.01511 -0.12293 + 3 Si 0 0.00002 -0.00414 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00003 + 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 s - 4 Si 0 0.17748 0.42129 + 4 Si 0 0.09135 -0.30223 px pz py - 4 Si 1 0.00000 -0.00000 0.00000 0.00001 + 4 Si 1 0.00000 0.00000 -0.00001 0.00000 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18501 0.31977 -0.25169 -0.13934 + 5 C 1 0.18501 -0.33381 0.25845 -0.08234 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18500 -0.31976 -0.25169 0.13932 + 6 C 1 0.18501 0.33381 0.25845 0.08234 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18501 -0.31976 0.25169 -0.13934 + 7 C 1 0.18500 0.33381 -0.25845 -0.08234 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18500 0.31976 0.25168 0.13932 + 8 C 1 0.18501 -0.33381 -0.25845 0.08234 === DISTRIBUTION === - 1(Si ) 0.0018 2(Si ) 0.0656 3(Si ) 0.0151 4(Si ) 0.1775 + 1(Si ) 0.0087 2(Si ) 0.1599 3(Si ) 0.0000 4(Si ) 0.0913 5(C ) 0.1850 6(C ) 0.1850 7(C ) 0.1850 8(C ) 0.1850 @@ -10026,42 +10092,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00179 -0.04237 + 1 Si 0 0.04463 0.21125 px pz py - 1 Si 1 0.00000 -0.00000 0.00001 -0.00002 + 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s - 2 Si 0 0.10943 0.33080 + 2 Si 0 0.03418 -0.18488 px pz py - 2 Si 1 0.00000 0.00000 -0.00000 -0.00005 + 2 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 3 Si 0 0.14114 -0.37568 + 3 Si 0 0.08266 0.28750 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 4 Si 0 0.00761 0.08724 + 4 Si 0 0.09851 -0.31386 px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 0.00006 + 4 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18500 0.03787 0.24332 -0.35266 + 5 C 1 0.18501 -0.08657 0.02224 0.42074 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18501 -0.03785 0.24333 0.35266 + 6 C 1 0.18501 0.08656 0.02224 -0.42074 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18500 -0.03787 -0.24331 -0.35265 + 7 C 1 0.18501 0.08656 -0.02224 0.42074 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18501 0.03785 -0.24333 0.35266 + 8 C 1 0.18501 -0.08656 -0.02224 -0.42074 === DISTRIBUTION === - 1(Si ) 0.0018 2(Si ) 0.1094 3(Si ) 0.1411 4(Si ) 0.0076 + 1(Si ) 0.0446 2(Si ) 0.0342 3(Si ) 0.0827 4(Si ) 0.0985 5(C ) 0.1850 6(C ) 0.1850 7(C ) 0.1850 8(C ) 0.1850 @@ -10074,46 +10140,46 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18386E+01 E= 0.66462E-01 ( 1.809eV) +*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18386E+01 E= 0.66463E-01 ( 1.809eV) NO ATOM L POPULATION s - 1 Si 0 0.19140 0.43749 + 1 Si 0 0.14162 -0.37632 px pz py - 1 Si 1 0.00000 0.00000 0.00000 0.00001 + 1 Si 1 0.00000 -0.00000 -0.00001 0.00000 s - 2 Si 0 0.01995 -0.14125 + 2 Si 0 0.00092 -0.03039 px pz py - 2 Si 1 0.00000 0.00000 -0.00001 0.00003 + 2 Si 1 0.00000 -0.00000 0.00001 -0.00000 s - 3 Si 0 0.03873 -0.19680 + 3 Si 0 0.11231 0.33512 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 -0.00001 + 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 4 Si 0 0.00989 -0.09944 + 4 Si 0 0.00513 0.07159 px pz py - 4 Si 1 0.00000 -0.00000 0.00000 -0.00003 + 4 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18500 0.28517 0.24991 0.20304 + 5 C 1 0.18500 -0.25706 -0.34310 -0.03475 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18501 -0.28518 0.24990 -0.20305 + 6 C 1 0.18500 0.25706 -0.34310 0.03475 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18501 -0.28517 -0.24991 0.20304 + 7 C 1 0.18501 0.25707 0.34310 -0.03475 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18501 0.28518 -0.24991 -0.20305 + 8 C 1 0.18501 -0.25707 0.34310 0.03475 === DISTRIBUTION === - 1(Si ) 0.1914 2(Si ) 0.0200 3(Si ) 0.0387 4(Si ) 0.0099 + 1(Si ) 0.1416 2(Si ) 0.0009 3(Si ) 0.1123 4(Si ) 0.0051 5(C ) 0.1850 6(C ) 0.1850 7(C ) 0.1850 8(C ) 0.1850 @@ -10132,41 +10198,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17292 0.30564 0.27112 0.07745 + 1 Si 1 0.17292 -0.28588 -0.29590 -0.06029 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17293 -0.30565 0.27113 -0.07745 + 2 Si 1 0.17292 0.28588 -0.29590 0.06029 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17292 -0.30564 -0.27112 0.07745 + 3 Si 1 0.17292 0.28588 0.29590 -0.06029 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17292 0.30564 -0.27111 -0.07745 + 4 Si 1 0.17292 -0.28588 0.29590 0.06029 s - 5 C 0 0.19077 -0.43678 + 5 C 0 0.18376 0.42867 px pz py - 5 C 1 0.00000 0.00002 -0.00002 0.00001 + 5 C 1 0.00000 -0.00000 0.00000 0.00000 s - 6 C 0 0.00559 0.07476 + 6 C 0 0.00113 -0.03356 px pz py - 6 C 1 0.00000 -0.00001 0.00002 0.00000 + 6 C 1 0.00000 0.00000 -0.00000 0.00000 s - 7 C 0 0.11113 0.33336 + 7 C 0 0.12122 -0.34817 px pz py - 7 C 1 0.00000 0.00002 -0.00002 -0.00000 + 7 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 8 C 0 0.00082 0.02866 + 8 C 0 0.00220 -0.04694 px pz py - 8 C 1 0.00000 -0.00001 0.00001 0.00000 + 8 C 1 0.00000 -0.00000 0.00000 0.00000 === DISTRIBUTION === 1(Si ) 0.1729 2(Si ) 0.1729 3(Si ) 0.1729 4(Si ) 0.1729 - 5(C ) 0.1908 6(C ) 0.0056 7(C ) 0.1111 8(C ) 0.0008 + 5(C ) 0.1838 6(C ) 0.0011 7(C ) 0.1212 8(C ) 0.0022 == ANGULAR MOMENTUM POPULATIONS === @@ -10182,43 +10248,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17292 0.05496 -0.16932 0.37581 + 1 Si 1 0.17292 0.12955 -0.04518 -0.39255 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17292 -0.05496 -0.16932 -0.37581 + 2 Si 1 0.17292 -0.12955 -0.04518 0.39256 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17292 -0.05496 0.16932 0.37581 + 3 Si 1 0.17292 -0.12955 0.04518 -0.39255 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17292 0.05496 0.16932 -0.37581 + 4 Si 1 0.17292 0.12955 0.04518 0.39256 s - 5 C 0 0.03047 -0.17455 + 5 C 0 0.04233 0.20575 px pz py - 5 C 1 0.00000 -0.00000 0.00001 0.00001 + 5 C 1 0.00000 0.00000 -0.00000 0.00000 s - 6 C 0 0.16051 0.40064 + 6 C 0 0.02115 -0.14543 px pz py - 6 C 1 0.00000 -0.00000 -0.00002 0.00001 + 6 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 7 C 0 0.10710 -0.32725 + 7 C 0 0.10139 0.31841 px pz py - 7 C 1 0.00000 0.00000 -0.00000 0.00001 + 7 C 1 0.00000 0.00000 0.00000 -0.00001 s - 8 C 0 0.01024 0.10117 + 8 C 0 0.14344 -0.37873 px pz py - 8 C 1 0.00000 -0.00001 -0.00002 0.00001 + 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === 1(Si ) 0.1729 2(Si ) 0.1729 3(Si ) 0.1729 4(Si ) 0.1729 - 5(C ) 0.0305 6(C ) 0.1605 7(C ) 0.1071 8(C ) 0.0102 + 5(C ) 0.0423 6(C ) 0.0212 7(C ) 0.1014 8(C ) 0.1434 == ANGULAR MOMENTUM POPULATIONS === @@ -10234,43 +10300,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17292 0.27656 -0.26598 -0.16028 + 1 Si 1 0.17292 0.27278 -0.28866 0.12324 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17292 -0.27655 -0.26598 0.16028 + 2 Si 1 0.17292 -0.27278 -0.28866 -0.12324 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17292 -0.27656 0.26599 -0.16028 + 3 Si 1 0.17292 -0.27278 0.28866 0.12324 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17293 0.27656 0.26599 0.16028 + 4 Si 1 0.17292 0.27278 0.28866 -0.12324 s - 5 C 0 0.00999 0.09995 + 5 C 0 0.00514 -0.07168 px pz py - 5 C 1 0.00000 0.00001 0.00001 -0.00001 + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 6 C 0 0.06513 0.25521 + 6 C 0 0.20895 0.45712 px pz py - 6 C 1 0.00000 -0.00002 -0.00003 0.00000 + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 s - 7 C 0 0.01301 0.11407 + 7 C 0 0.00863 -0.09288 px pz py - 7 C 1 0.00000 0.00001 0.00001 -0.00001 + 7 C 1 0.00000 0.00000 -0.00000 -0.00000 s - 8 C 0 0.22018 -0.46923 + 8 C 0 0.08559 -0.29256 px pz py - 8 C 1 0.00000 -0.00001 -0.00003 -0.00001 + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 === DISTRIBUTION === 1(Si ) 0.1729 2(Si ) 0.1729 3(Si ) 0.1729 4(Si ) 0.1729 - 5(C ) 0.0100 6(C ) 0.0651 7(C ) 0.0130 8(C ) 0.2202 + 5(C ) 0.0051 6(C ) 0.2090 7(C ) 0.0086 8(C ) 0.0856 == ANGULAR MOMENTUM POPULATIONS === @@ -10296,7 +10362,7 @@ NO ATOM L POPULATION s 3 Si 0 0.15185 -0.38968 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 s 4 Si 0 0.15185 -0.38968 px pz py @@ -10304,11 +10370,11 @@ NO ATOM L POPULATION s 5 C 0 0.09815 -0.31329 px pz py - 5 C 1 0.00000 0.00000 -0.00000 0.00000 + 5 C 1 0.00000 -0.00000 -0.00000 -0.00000 s 6 C 0 0.09815 -0.31329 px pz py - 6 C 1 0.00000 0.00000 0.00000 -0.00000 + 6 C 1 0.00000 0.00000 0.00000 0.00000 s 7 C 0 0.09815 -0.31329 px pz py @@ -10316,7 +10382,7 @@ NO ATOM L POPULATION s 8 C 0 0.09815 -0.31329 px pz py - 8 C 1 0.00000 -0.00000 -0.00000 -0.00000 + 8 C 1 0.00000 0.00000 -0.00000 -0.00000 === DISTRIBUTION === @@ -10329,30 +10395,30 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51275 0.34683 1.16592 - 1 Si DOWN 1.51275 0.34683 1.16592 + 1 Si UP 1.51276 0.34683 1.16593 + 1 Si DOWN 1.51276 0.34683 1.16593 2 Si UP 1.51276 0.34683 1.16593 2 Si DOWN 1.51276 0.34683 1.16593 3 Si UP 1.51276 0.34683 1.16593 3 Si DOWN 1.51276 0.34683 1.16593 - 4 Si UP 1.51277 0.34683 1.16594 - 4 Si DOWN 1.51277 0.34683 1.16594 - 5 C UP 2.48724 0.32939 2.15785 - 5 C DOWN 2.48724 0.32939 2.15785 - 6 C UP 2.48724 0.32939 2.15785 - 6 C DOWN 2.48724 0.32939 2.15785 - 7 C UP 2.48724 0.32939 2.15785 - 7 C DOWN 2.48724 0.32939 2.15785 - 8 C UP 2.48724 0.32939 2.15785 - 8 C DOWN 2.48724 0.32939 2.15785 + 4 Si UP 1.51276 0.34683 1.16593 + 4 Si DOWN 1.51276 0.34683 1.16593 + 5 C UP 2.48724 0.32938 2.15786 + 5 C DOWN 2.48724 0.32938 2.15786 + 6 C UP 2.48724 0.32938 2.15785 + 6 C DOWN 2.48724 0.32938 2.15785 + 7 C UP 2.48724 0.32938 2.15786 + 7 C DOWN 2.48724 0.32938 2.15786 + 8 C UP 2.48724 0.32938 2.15786 + 8 C DOWN 2.48724 0.32938 2.15786 @@ -10362,7 +10428,7 @@ NO ATOM SPIN TOTAL s p d f UP 16.91% 83.09% 0.00% 0.00% UP 16.91% 83.09% 0.00% 0.00% TOTAL 16.91% 83.09% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -10371,72 +10437,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -2.794 4.000 1.206 - 2 Si -2.794 4.000 1.206 - 3 Si -2.795 4.000 1.205 - 4 Si -2.795 4.000 1.205 - 5 C -5.208 4.000 -1.208 - 6 C -5.205 4.000 -1.205 - 7 C -5.205 4.000 -1.205 - 8 C -5.205 4.000 -1.205 - Total Q -32.000 32.000 -0.000 - - + 1 Si -2.591 4.000 1.409 + 2 Si -2.591 4.000 1.409 + 3 Si -2.591 4.000 1.409 + 4 Si -2.591 4.000 1.409 + 5 C -5.409 4.000 -1.409 + 6 C -5.409 4.000 -1.409 + 7 C -5.409 4.000 -1.409 + 8 C -5.409 4.000 -1.409 + Total Q -32.000 32.000 0.000 + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -2.755 7.094 -7.134 - 2 Si 4.000 -2.754 7.092 -7.133 - 3 Si 4.000 -2.762 7.108 -7.140 - 4 Si 4.000 -2.770 7.121 -7.146 - 5 C 4.000 0.397 0.072 -5.677 - 6 C 4.000 0.437 -0.001 -5.641 - 7 C 4.000 0.438 -0.002 -5.640 - 8 C 4.000 0.436 0.000 -5.642 + 1 Si 4.000 2.152 -1.367 -3.375 + 2 Si 4.000 2.152 -1.367 -3.375 + 3 Si 4.000 2.152 -1.367 -3.375 + 4 Si 4.000 2.152 -1.367 -3.375 + 5 C 4.000 1.984 -2.331 -5.062 + 6 C 4.000 1.984 -2.331 -5.062 + 7 C 4.000 1.984 -2.331 -5.062 + 8 C 4.000 1.984 -2.331 -5.062 === Electric Field at Atoms === - 1 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) - (ion) =( 0.00000 0.00001 0.00001 ) - (electronic) =( -0.00000 -0.00001 -0.00001 ) - 2 Si Atomic Electric Field =( 0.00000 0.00002 0.00000 ) - (ion) =( -0.00000 -0.00004 -0.00001 ) - (electronic) =( 0.00000 0.00006 0.00001 ) + 1 Si Atomic Electric Field =( -0.00000 0.00000 -0.00000 ) + (ion) =( 0.00000 -0.00000 0.00001 ) + (electronic) =( -0.00000 0.00000 -0.00001 ) + 2 Si Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00001 ) + (electronic) =( 0.00000 0.00000 0.00001 ) 3 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) - (ion) =( 0.00000 -0.00001 -0.00000 ) - (electronic) =( -0.00000 0.00001 0.00000 ) - 4 Si Atomic Electric Field =( 0.00000 -0.00002 -0.00000 ) - (ion) =( -0.00000 0.00004 0.00000 ) - (electronic) =( 0.00000 -0.00006 -0.00000 ) - 5 C Atomic Electric Field =( -0.00002 -0.00003 -0.00001 ) - (ion) =( 0.00000 0.00002 0.00002 ) - (electronic) =( -0.00002 -0.00005 -0.00002 ) - 6 C Atomic Electric Field =( -0.00000 0.00003 -0.00004 ) - (ion) =( -0.00001 -0.00002 0.00001 ) - (electronic) =( 0.00000 0.00005 -0.00005 ) - 7 C Atomic Electric Field =( 0.00002 -0.00004 0.00001 ) - (ion) =( -0.00000 0.00002 -0.00001 ) - (electronic) =( 0.00003 -0.00005 0.00002 ) - 8 C Atomic Electric Field =( 0.00000 0.00004 0.00004 ) - (ion) =( 0.00001 -0.00002 -0.00001 ) - (electronic) =( -0.00001 0.00005 0.00005 ) + (ion) =( 0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 0.00000 0.00000 ) + 4 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 5 C Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 6 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) + 7 C Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 8 C Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 0.00000 0.00000 ) output psi filename:./SiC.stress.movecs @@ -10444,46 +10510,51 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.498803E+00 - main loop : 0.157989E+01 - epilogue : 0.104912E+01 - total : 0.312782E+01 - cputime/step: 0.197487E-01 ( 80 evalulations, 36 linesearches) + prologue : 0.133887E+00 + main loop : 0.481133E+01 + epilogue : 0.161413E+00 + total : 0.510663E+01 + cputime/step: 0.594725E-02 ( 809 evalulations, 132 linesearches) Time spent doing total step percent - total time : 0.312898E+01 0.391122E-01 100.0 % - i/o time : 0.812329E+00 0.101541E-01 26.0 % - FFTs : 0.262644E-01 0.328305E-03 0.8 % - dot products : 0.104488E+00 0.130611E-02 3.3 % - geodesic : 0.190496E+00 0.238120E-02 6.1 % - ffm_dgemm : 0.220984E-01 0.276230E-03 0.7 % - fmf_dgemm : 0.150310E+00 0.187887E-02 4.8 % - m_diagonalize : 0.372621E-02 0.465776E-04 0.1 % - exchange correlation : 0.624375E-01 0.780469E-03 2.0 % - local pseudopotentials : 0.746727E-03 0.933409E-05 0.0 % - non-local pseudopotentials : 0.186873E+00 0.233591E-02 6.0 % - hartree potentials : 0.249975E-02 0.312468E-04 0.1 % - ion-ion interaction : 0.339584E+00 0.424480E-02 10.9 % - structure factors : 0.295049E-01 0.368811E-03 0.9 % - phase factors : 0.188341E-04 0.235426E-06 0.0 % - masking and packing : 0.435947E-01 0.544933E-03 1.4 % - queue fft : 0.249470E+00 0.311838E-02 8.0 % - queue fft (serial) : 0.170310E+00 0.212887E-02 5.4 % - queue fft (message passing): 0.706535E-01 0.883169E-03 2.3 % - - >>> JOB COMPLETED AT Fri May 17 10:59:26 2013 <<< + total time : 0.510876E+01 0.631491E-02 100.0 % + i/o time : 0.127466E+00 0.157560E-03 2.5 % + FFTs : 0.241135E+00 0.298066E-03 4.7 % + dot products : 0.365561E+00 0.451868E-03 7.2 % + geodesic : 0.508936E+00 0.629093E-03 10.0 % + ffm_dgemm : 0.276375E-01 0.341626E-04 0.5 % + fmf_dgemm : 0.123477E+00 0.152630E-03 2.4 % + mmm_dgemm : 0.436518E-02 0.539578E-05 0.1 % + m_diagonalize : 0.104534E-01 0.129213E-04 0.2 % + exchange correlation : 0.222535E+00 0.275074E-03 4.4 % + local pseudopotentials : 0.473191E-03 0.584909E-06 0.0 % + non-local pseudopotentials : 0.300912E+00 0.371956E-03 5.9 % + hartree potentials : 0.139253E-01 0.172129E-04 0.3 % + ion-ion interaction : 0.773849E-01 0.956550E-04 1.5 % + structure factors : 0.411058E-01 0.508107E-04 0.8 % + phase factors : 0.200980E-04 0.248430E-07 0.0 % + masking and packing : 0.835756E+00 0.103307E-02 16.4 % + queue fft : 0.301391E+01 0.372547E-02 59.0 % + queue fft (serial) : 0.649467E+00 0.802802E-03 12.7 % + queue fft (message passing): 0.233009E+01 0.288021E-02 45.6 % + non-local psp FFM : 0.184809E+00 0.228441E-03 3.6 % + non-local psp FMF : 0.687546E-01 0.849872E-04 1.3 % + non-local psp FFM A : 0.128562E-01 0.158914E-04 0.3 % + non-local psp FFM B : 0.140478E+00 0.173644E-03 2.7 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:45 2023 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -38.35673516 -3.4D-04 0.00383 0.00116 0.00588 0.01951 19.3 +@ 3 -38.35673518 -3.4D-04 0.00383 0.00115 0.00588 0.01951 46.7 **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -10494,13 +10565,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:26 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:45 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -10514,18 +10587,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -10541,7 +10607,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -10549,36 +10615,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 8.189 0.000 -0.000 > - a2=< 0.000 8.189 -0.000 > - a3=< -0.000 -0.000 8.189 > + a2=< 0.000 8.189 0.000 > + a3=< -0.000 0.000 8.189 > reciprocal: b1=< 0.767 -0.000 0.000 > - b2=< -0.000 0.767 0.000 > - b3=< 0.000 0.000 0.767 > + b2=< -0.000 0.767 -0.000 > + b3=< 0.000 -0.000 0.767 > lattice: a= 8.189 b= 8.189 c= 8.189 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 549.2 - density cutoff= 18.757 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.757 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.61 and 8 - madelung= 1.76011888 + density cutoff= 18.757 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.757 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.61 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.08025204) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -10589,124 +10655,129 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:27 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:46 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835676522E+02 -0.13771E-07 0.55200E-06 - 20 -0.3835676524E+02 -0.75033E-09 0.17438E-09 + 10 -0.3835676511E+02 -0.25866E-08 0.60626E-06 + 20 -0.3835676511E+02 0.00000E+00 0.66165E-10 + 30 -0.3835676524E+02 -0.59955E-09 0.90052E-08 + - 10 steepest descent iterations performed + 40 -0.3835676525E+02 0.00000E+00 0.38853E-09 + 50 -0.3835676526E+02 -0.15950E-09 0.33240E-09 + - 10 steepest descent iterations performed + 60 -0.3835676526E+02 -0.71054E-14 0.28993E-11 + 70 -0.3835676526E+02 -0.14602E-10 0.82655E-10 + - 10 steepest descent iterations performed + 80 -0.3835676526E+02 -0.65903E-12 0.14891E-10 + 90 -0.3835676526E+02 -0.58442E-12 0.42725E-13 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:27 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:49 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835676524E+02 ( -0.47946E+01/ion) - total orbital energy: 0.4994141428E+01 ( 0.31213E+00/electron) - hartree energy : 0.5033080470E+01 ( 0.31457E+00/electron) - exc-corr energy : -0.1230712884E+02 ( -0.76920E+00/electron) - ion-ion energy : -0.4209809941E+02 ( -0.52623E+01/ion) + total energy : -0.3835676526E+02 ( -0.47946E+01/ion) + total orbital energy: 0.4994156995E+01 ( 0.31213E+00/electron) + hartree energy : 0.5033092495E+01 ( 0.31457E+00/electron) + exc-corr energy : -0.1230713273E+02 ( -0.76920E+00/electron) + ion-ion energy : -0.4209810420E+02 ( -0.52623E+01/ion) - kinetic (planewave) : 0.2426319201E+02 ( 0.15164E+01/electron) - V_local (planewave) : -0.1584399409E+02 ( -0.99025E+00/electron) - V_nl (planewave) : 0.2596184619E+01 ( 0.16226E+00/electron) - V_Coul (planewave) : 0.1006616094E+02 ( 0.62914E+00/electron) - V_xc. (planewave) : -0.1608740206E+02 ( -0.10055E+01/electron) - Virial Coefficient : -0.7941679963E+00 + kinetic (planewave) : 0.2426321106E+02 ( 0.15165E+01/electron) + V_local (planewave) : -0.1584400318E+02 ( -0.99025E+00/electron) + V_nl (planewave) : 0.2596171302E+01 ( 0.16226E+00/electron) + V_Coul (planewave) : 0.1006618499E+02 ( 0.62914E+00/electron) + V_xc. (planewave) : -0.1608740718E+02 ( -0.10055E+01/electron) + Virial Coefficient : -0.7941675163E+00 orbital energies: - 0.3666873E+00 ( 9.978eV) - 0.3666873E+00 ( 9.978eV) - 0.3666873E+00 ( 9.978eV) - 0.2420676E+00 ( 6.587eV) - 0.2420671E+00 ( 6.587eV) + 0.3666881E+00 ( 9.978eV) + 0.3666880E+00 ( 9.978eV) + 0.3666880E+00 ( 9.978eV) + 0.2420667E+00 ( 6.587eV) 0.2420666E+00 ( 6.587eV) - 0.2420653E+00 ( 6.587eV) - 0.2420647E+00 ( 6.587eV) - 0.2420642E+00 ( 6.587eV) - 0.6681614E-01 ( 1.818eV) - 0.6681596E-01 ( 1.818eV) - 0.6681560E-01 ( 1.818eV) - -0.1476552E-01 ( -0.402eV) - -0.1476553E-01 ( -0.402eV) - -0.1476553E-01 ( -0.402eV) - -0.2115378E+00 ( -5.756eV) + 0.2420664E+00 ( 6.587eV) + 0.2420664E+00 ( 6.587eV) + 0.2420662E+00 ( 6.587eV) + 0.2420661E+00 ( 6.587eV) + 0.6681613E-01 ( 1.818eV) + 0.6681611E-01 ( 1.818eV) + 0.6681610E-01 ( 1.818eV) + -0.1476490E-01 ( -0.402eV) + -0.1476491E-01 ( -0.402eV) + -0.1476491E-01 ( -0.402eV) + -0.2115375E+00 ( -5.756eV) - Total PSPW energy : -0.3835676524E+02 + Total PSPW energy : -0.3835676526E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( -0.0000, -0.0000, -0.0000 ) -spin down ( -0.0000, -0.0000, -0.0000 ) - total ( -0.0000, -0.0000, -0.0000 ) -ionic ( -0.0000, -0.0000, 0.0000 ) -crystal ( -0.0000, -0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0001 au, 0.0001 Debye +spin up ( 0.0000, -0.0000, -0.0000 ) +spin down ( 0.0000, -0.0000, -0.0000 ) + total ( 0.0000, -0.0000, -0.0000 ) +ionic ( 0.0000, 1.0237, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0001 au, 0.0001 Debye - atomic orbitals are not correctly formatted:Si.aorb - +mu = ( 0.0000, 32.7573, 0.0000 ) au +|mu| = 32.7573 au, 83.2560 Debye + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si -2.166801 -2.166794 -2.166796 -Si -0.000002 -0.000041 2.166796 -Si 0.000002 2.166794 -0.000000 -Si 2.166801 0.000040 0.000001 -C -1.083426 -1.083414 -1.083375 -C 1.083378 1.083411 -1.083449 -C 1.083433 -1.083420 1.083380 -C -1.083385 1.083422 1.083445 + + 8 + +Si -2.166800 2.166800 -2.166797 +Si -0.000000 -0.000001 2.166798 +Si 0.000001 2.166801 -0.000000 +Si 2.166801 0.000002 0.000001 +C -1.083399 -1.083397 -1.083398 +C 1.083397 1.083397 -1.083402 +C 1.083405 -1.083405 1.083400 +C -1.083401 1.083405 1.083402 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -10724,35 +10795,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01327 -0.07964 0.06828 -0.04760 + 1 Si 1 0.01328 -0.08084 -0.04972 0.06534 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01327 -0.07958 0.06831 -0.04764 + 2 Si 1 0.01327 -0.08083 -0.04972 0.06533 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01328 -0.07956 0.06842 -0.04760 + 3 Si 1 0.01328 -0.08083 -0.04972 0.06534 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01329 -0.07964 0.06840 -0.04764 + 4 Si 1 0.01328 -0.08084 -0.04972 0.06533 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23674 0.33614 -0.28864 0.20108 + 5 C 1 0.23672 0.34136 0.20995 -0.27590 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23672 0.33612 -0.28863 0.20107 + 6 C 1 0.23672 0.34135 0.20995 -0.27590 s - 7 C 0 0.00000 0.00003 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23671 0.33613 -0.28862 0.20107 + 7 C 1 0.23672 0.34135 0.20995 -0.27590 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23672 0.33614 -0.28862 0.20108 + 8 C 1 0.23673 0.34136 0.20995 -0.27590 === DISTRIBUTION === @@ -10774,37 +10845,37 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01327 0.00552 -0.06142 -0.09729 + 1 Si 1 0.01327 0.03294 0.06434 0.08972 s - 2 Si 0 0.00000 0.00002 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01328 0.00543 -0.06142 -0.09737 + 2 Si 1 0.01328 0.03295 0.06434 0.08973 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01327 0.00541 -0.06145 -0.09730 + 3 Si 1 0.01328 0.03296 0.06434 0.08972 s - 4 Si 0 0.00000 -0.00002 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01329 0.00552 -0.06145 -0.09737 + 4 Si 1 0.01328 0.03293 0.06434 0.08973 s - 5 C 0 0.00000 0.00003 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23671 -0.02308 0.25939 0.41097 + 5 C 1 0.23673 -0.13912 -0.27170 -0.37888 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23672 -0.02311 0.25940 0.41097 + 6 C 1 0.23672 -0.13912 -0.27170 -0.37888 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23673 -0.02311 0.25942 0.41097 + 7 C 1 0.23673 -0.13912 -0.27170 -0.37888 s - 8 C 0 0.00000 -0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23673 -0.02307 0.25942 0.41097 + 8 C 1 0.23672 -0.13912 -0.27170 -0.37888 === DISTRIBUTION === @@ -10826,37 +10897,37 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01327 -0.08306 -0.06953 0.03919 + 1 Si 1 0.01328 -0.07520 0.08163 -0.03092 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01329 -0.08318 -0.06952 0.03921 + 2 Si 1 0.01328 -0.07520 0.08163 -0.03093 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01328 -0.08319 -0.06947 0.03920 + 3 Si 1 0.01328 -0.07520 0.08163 -0.03092 s - 4 Si 0 0.00000 0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01327 -0.08309 -0.06949 0.03920 + 4 Si 1 0.01328 -0.07520 0.08163 -0.03093 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23672 0.35100 0.29347 -0.16551 + 5 C 1 0.23672 0.31756 -0.34471 0.13059 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23674 0.35101 0.29347 -0.16552 + 6 C 1 0.23673 0.31757 -0.34471 0.13059 s - 7 C 0 0.00000 -0.00002 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23672 0.35101 0.29346 -0.16551 + 7 C 1 0.23673 0.31757 -0.34471 0.13059 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23672 0.35100 0.29347 -0.16551 + 8 C 1 0.23672 0.31756 -0.34471 0.13059 === DISTRIBUTION === @@ -10880,41 +10951,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.07508 -0.23616 -0.13869 -0.00856 + 1 Si 1 0.03632 -0.09504 -0.01982 -0.16398 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.05284 -0.18198 0.13869 0.02207 + 2 Si 1 0.16432 0.30420 0.01982 -0.26718 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.12691 0.18197 -0.30614 0.00856 + 3 Si 1 0.12159 -0.30420 -0.04642 0.16398 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.14997 0.23615 0.30613 -0.02207 + 4 Si 1 0.08257 0.09504 0.04642 0.26718 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.09413 0.26151 0.05143 0.15199 + 5 C 1 0.14360 0.30158 0.17949 -0.14294 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.20591 -0.27788 -0.05142 0.35503 + 6 C 1 0.09342 0.22125 -0.17949 -0.11069 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.10053 0.27789 0.01428 -0.15199 + 7 C 1 0.16218 -0.22125 0.30463 0.14294 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.19464 -0.26150 -0.01427 -0.35503 + 8 C 1 0.19600 -0.30158 -0.30463 0.11069 === DISTRIBUTION === - 1(Si ) 0.0751 2(Si ) 0.0528 3(Si ) 0.1269 4(Si ) 0.1500 - 5(C ) 0.0941 6(C ) 0.2059 7(C ) 0.1005 8(C ) 0.1946 + 1(Si ) 0.0363 2(Si ) 0.1643 3(Si ) 0.1216 4(Si ) 0.0826 + 5(C ) 0.1436 6(C ) 0.0934 7(C ) 0.1622 8(C ) 0.1960 == ANGULAR MOMENTUM POPULATIONS === @@ -10930,43 +11001,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.07247 0.14224 -0.22845 0.00686 + 1 Si 1 0.11192 0.28248 0.00168 0.17922 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.15001 -0.30272 0.22844 0.07860 + 2 Si 1 0.03396 0.07245 -0.00168 -0.16943 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.12380 0.30273 0.17919 -0.00686 + 3 Si 1 0.09389 -0.07245 0.23775 -0.17922 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.05852 -0.14223 -0.17920 -0.07860 + 4 Si 1 0.16503 -0.28248 -0.23775 0.16942 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.17034 -0.02196 -0.22629 0.34445 + 5 C 1 0.14276 -0.15110 -0.33873 -0.07206 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.08033 -0.08168 0.22629 -0.14984 + 6 C 1 0.26252 0.13923 0.33872 -0.35832 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.22346 0.08167 -0.31327 -0.34446 + 7 C 1 0.03164 -0.13923 0.08404 0.07206 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.12108 0.02195 0.31327 0.14985 + 8 C 1 0.15829 0.15110 -0.08404 0.35832 === DISTRIBUTION === - 1(Si ) 0.0725 2(Si ) 0.1500 3(Si ) 0.1238 4(Si ) 0.0585 - 5(C ) 0.1703 6(C ) 0.0803 7(C ) 0.2235 8(C ) 0.1211 + 1(Si ) 0.1119 2(Si ) 0.0340 3(Si ) 0.0939 4(Si ) 0.1650 + 5(C ) 0.1428 6(C ) 0.2625 7(C ) 0.0316 8(C ) 0.1583 == ANGULAR MOMENTUM POPULATIONS === @@ -10984,41 +11055,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.00578 0.00483 -0.07583 -0.00133 + 1 Si 1 0.18248 -0.10110 -0.41138 0.05502 s - 2 Si 0 0.00000 -0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.20183 -0.04118 0.07583 -0.44089 + 2 Si 1 0.18677 -0.09875 0.41138 -0.08820 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.00224 0.04118 0.02335 0.00133 + 3 Si 1 0.01516 0.09875 0.04879 -0.05502 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.19495 -0.00483 -0.02336 0.44088 + 4 Si 1 0.02038 0.10110 -0.04879 0.08820 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18338 0.29993 -0.29440 0.08218 + 5 C 1 0.22501 0.23995 -0.08541 0.40018 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.14396 0.23630 0.29440 -0.03811 + 6 C 1 0.07210 -0.19972 0.08541 -0.15783 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.11952 -0.23630 0.23860 -0.08216 + 7 C 1 0.20782 0.19972 0.08826 -0.40018 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.14834 -0.29993 -0.23860 0.03809 + 8 C 1 0.09028 -0.23995 -0.08826 0.15783 === DISTRIBUTION === - 1(Si ) 0.0058 2(Si ) 0.2018 3(Si ) 0.0022 4(Si ) 0.1949 - 5(C ) 0.1834 6(C ) 0.1440 7(C ) 0.1195 8(C ) 0.1483 + 1(Si ) 0.1825 2(Si ) 0.1868 3(Si ) 0.0152 4(Si ) 0.0204 + 5(C ) 0.2250 6(C ) 0.0721 7(C ) 0.2078 8(C ) 0.0903 == ANGULAR MOMENTUM POPULATIONS === @@ -11036,145 +11107,145 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.19183 -0.11098 -0.03710 -0.42206 + 1 Si 1 0.08004 0.06928 -0.03341 0.27226 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.00219 0.02712 0.03709 0.00914 + 2 Si 1 0.00941 0.08413 0.03341 -0.03479 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.18862 -0.02711 0.09876 0.42205 + 3 Si 1 0.19527 -0.08414 -0.33773 -0.27226 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.02215 0.11097 -0.09876 -0.00913 + 4 Si 1 0.12007 -0.06928 0.33773 0.03479 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18223 0.21297 0.34516 0.13322 - s - 6 C 0 0.00000 -0.00001 - px pz py - 6 C 1 0.20292 0.28774 -0.34515 -0.03152 - s - 7 C 0 0.00000 0.00000 - px pz py - 7 C 1 0.13212 -0.28774 -0.17771 -0.13321 - s - 8 C 0 0.00000 -0.00000 - px pz py - 8 C 1 0.07793 -0.21297 0.17771 0.03153 - - -=== DISTRIBUTION === - - 1(Si ) 0.1918 2(Si ) 0.0022 3(Si ) 0.1886 4(Si ) 0.0222 - 5(C ) 0.1822 6(C ) 0.2029 7(C ) 0.1321 8(C ) 0.0779 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13386E+01 E= 0.24206E+00 ( 6.587eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.13599 0.28885 0.17211 -0.15143 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.04812 -0.13368 -0.17209 -0.02509 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.08872 0.13367 -0.21891 0.15143 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.13198 -0.28885 0.21889 0.02509 - s - 5 C 0 0.00000 0.00000 - px pz py - 5 C 1 0.16023 0.13539 -0.17958 -0.33114 - s - 6 C 0 0.00000 0.00001 - px pz py - 6 C 1 0.05888 0.07865 0.17957 0.14298 - s - 7 C 0 0.00000 0.00000 - px pz py - 7 C 1 0.22658 -0.07865 -0.33278 0.33115 - s - 8 C 0 0.00000 -0.00001 - px pz py - 8 C 1 0.14951 -0.13540 0.33278 -0.14298 - - -=== DISTRIBUTION === - - 1(Si ) 0.1360 2(Si ) 0.0481 3(Si ) 0.0887 4(Si ) 0.1320 - 5(C ) 0.1602 6(C ) 0.0589 7(C ) 0.2266 8(C ) 0.1495 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13386E+01 E= 0.24206E+00 ( 6.587eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.12607 0.17501 -0.30697 -0.03480 - s - 2 Si 0 0.00000 0.00000 - px pz py - 2 Si 1 0.15221 0.23945 0.30697 0.02528 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.07690 -0.23946 -0.13547 0.03480 - s - 4 Si 0 0.00000 0.00000 - px pz py - 4 Si 1 0.04961 -0.17499 0.13548 -0.02528 - s - 5 C 0 0.00000 0.00000 - px pz py - 5 C 1 0.10249 0.27402 0.07551 -0.14730 + 5 C 1 0.11498 0.08105 -0.17716 -0.27753 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.20081 -0.26248 -0.07551 -0.35526 + 6 C 1 0.17592 -0.36900 0.17716 0.09150 s - 7 C 0 0.00000 -0.00000 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.09060 0.26248 0.00265 0.14730 + 7 C 1 0.25128 0.36900 0.19518 0.27753 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.20131 -0.27403 -0.00265 0.35526 + 8 C 1 0.05303 -0.08104 -0.19518 -0.09150 === DISTRIBUTION === - 1(Si ) 0.1261 2(Si ) 0.1522 3(Si ) 0.0769 4(Si ) 0.0496 - 5(C ) 0.1025 6(C ) 0.2008 7(C ) 0.0906 8(C ) 0.2013 + 1(Si ) 0.0800 2(Si ) 0.0094 3(Si ) 0.1953 4(Si ) 0.1201 + 5(C ) 0.1150 6(C ) 0.1759 7(C ) 0.2513 8(C ) 0.0530 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13386E+01 E= 0.24207E+00 ( 6.587eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.16146 -0.29249 0.16663 0.21940 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.05963 -0.08539 -0.16663 -0.15675 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.06451 0.08539 0.09527 -0.21940 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.11920 0.29249 -0.09527 0.15676 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.08376 -0.19677 -0.10250 0.18584 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.09929 0.12081 0.10250 0.27238 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.17419 -0.12081 0.35363 -0.18584 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.23796 0.19678 -0.35363 -0.27238 + + +=== DISTRIBUTION === + + 1(Si ) 0.1615 2(Si ) 0.0596 3(Si ) 0.0645 4(Si ) 0.1192 + 5(C ) 0.0838 6(C ) 0.0993 7(C ) 0.1742 8(C ) 0.2380 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13386E+01 E= 0.24207E+00 ( 6.587eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.03497 -0.11400 -0.06231 0.13452 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.15311 0.28370 0.06231 0.26219 + s + 3 Si 0 0.00000 0.00000 + px pz py + 3 Si 1 0.11677 -0.28370 0.13488 -0.13452 + s + 4 Si 0 0.00000 0.00000 + px pz py + 4 Si 1 0.09993 0.11400 -0.13488 -0.26219 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.18270 -0.28453 0.31853 0.01667 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.18957 -0.19652 -0.31853 -0.22245 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.06570 0.19652 0.16372 -0.01667 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.15724 0.28453 -0.16372 0.22245 + + +=== DISTRIBUTION === + + 1(Si ) 0.0350 2(Si ) 0.1531 3(Si ) 0.1168 4(Si ) 0.0999 + 5(C ) 0.1827 6(C ) 0.1896 7(C ) 0.0657 8(C ) 0.1572 == ANGULAR MOMENTUM POPULATIONS === @@ -11190,42 +11261,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00178 0.04220 + 1 Si 0 0.01296 0.11386 px pz py - 1 Si 1 0.00000 -0.00000 0.00000 -0.00001 + 1 Si 1 0.00000 0.00000 -0.00000 -0.00000 s - 2 Si 0 0.06534 0.25561 + 2 Si 0 0.00637 -0.07981 px pz py - 2 Si 1 0.00000 -0.00000 -0.00000 0.00002 + 2 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 3 Si 0 0.01520 0.12330 + 3 Si 0 0.10837 0.32920 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00002 + 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 4 Si 0 0.17734 -0.42111 + 4 Si 0 0.13195 -0.36325 px pz py - 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 4 Si 1 0.00000 0.00000 0.00000 -0.00000 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18509 -0.31991 0.25144 0.13974 + 5 C 1 0.18509 -0.21055 0.02875 0.37407 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18508 0.31990 0.25144 -0.13973 + 6 C 1 0.18509 0.21055 0.02875 -0.37407 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18509 0.31991 -0.25144 0.13974 + 7 C 1 0.18509 0.21055 -0.02875 0.37407 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18508 -0.31990 -0.25144 -0.13973 + 8 C 1 0.18509 -0.21055 -0.02875 -0.37407 === DISTRIBUTION === - 1(Si ) 0.0018 2(Si ) 0.0653 3(Si ) 0.0152 4(Si ) 0.1773 + 1(Si ) 0.0130 2(Si ) 0.0064 3(Si ) 0.1084 4(Si ) 0.1320 5(C ) 0.1851 6(C ) 0.1851 7(C ) 0.1851 8(C ) 0.1851 @@ -11242,42 +11313,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00178 0.04223 + 1 Si 0 0.06835 -0.26145 px pz py - 1 Si 1 0.00000 0.00000 -0.00000 0.00001 + 1 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 2 Si 0 0.10947 -0.33087 + 2 Si 0 0.16578 0.40716 px pz py - 2 Si 1 0.00000 -0.00000 0.00000 0.00003 + 2 Si 1 0.00000 -0.00000 0.00000 0.00000 s - 3 Si 0 0.14088 0.37534 + 3 Si 0 0.00018 0.01348 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + 3 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s - 4 Si 0 0.00752 -0.08670 + 4 Si 0 0.02534 -0.15919 px pz py - 4 Si 1 0.00000 0.00000 0.00000 -0.00003 + 4 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18508 -0.03755 -0.24369 0.35254 + 5 C 1 0.18509 -0.35514 0.12302 -0.20935 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18509 0.03754 -0.24370 -0.35255 + 6 C 1 0.18509 0.35514 0.12302 0.20935 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18508 0.03755 0.24369 0.35254 + 7 C 1 0.18509 0.35514 -0.12302 -0.20935 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18509 -0.03754 0.24370 -0.35255 + 8 C 1 0.18509 -0.35514 -0.12302 0.20935 === DISTRIBUTION === - 1(Si ) 0.0018 2(Si ) 0.1095 3(Si ) 0.1409 4(Si ) 0.0075 + 1(Si ) 0.0684 2(Si ) 0.1658 3(Si ) 0.0002 4(Si ) 0.0253 5(C ) 0.1851 6(C ) 0.1851 7(C ) 0.1851 8(C ) 0.1851 @@ -11294,42 +11365,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.19118 0.43724 + 1 Si 0 0.11342 -0.33678 px pz py - 1 Si 1 0.00000 0.00000 0.00000 0.00000 + 1 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 2 Si 0 0.01993 -0.14118 + 2 Si 0 0.02259 -0.15031 px pz py - 2 Si 1 0.00000 0.00000 -0.00000 0.00002 + 2 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 3 Si 0 0.03866 -0.19661 + 3 Si 0 0.08619 0.29358 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 + 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 4 Si 0 0.00989 -0.09944 + 4 Si 0 0.03745 0.19352 px pz py - 4 Si 1 0.00000 -0.00000 0.00000 -0.00002 + 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18508 0.28519 0.24996 0.20315 + 5 C 1 0.18509 -0.12096 -0.41125 -0.03648 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18509 -0.28520 0.24995 -0.20316 + 6 C 1 0.18509 0.12096 -0.41125 0.03648 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18509 -0.28519 -0.24996 0.20315 + 7 C 1 0.18509 0.12096 0.41125 -0.03648 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18509 0.28520 -0.24995 -0.20316 + 8 C 1 0.18509 -0.12096 0.41125 0.03648 === DISTRIBUTION === - 1(Si ) 0.1912 2(Si ) 0.0199 3(Si ) 0.0387 4(Si ) 0.0099 + 1(Si ) 0.1134 2(Si ) 0.0226 3(Si ) 0.0862 4(Si ) 0.0374 5(C ) 0.1851 6(C ) 0.1851 7(C ) 0.1851 8(C ) 0.1851 @@ -11342,151 +11413,151 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25527E+01 E=-0.14766E-01 ( -0.402eV) +*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25527E+01 E=-0.14765E-01 ( -0.402eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.17298 0.32730 0.22064 0.13102 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.17298 -0.32730 0.22064 -0.13102 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.17298 -0.32730 -0.22064 0.13102 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17298 0.32730 -0.22064 -0.13102 + s + 5 C 0 0.20527 -0.45307 + px pz py + 5 C 1 0.00000 0.00000 -0.00000 -0.00000 + s + 6 C 0 0.02515 0.15860 + px pz py + 6 C 1 0.00000 -0.00000 0.00000 -0.00000 + s + 7 C 0 0.07741 0.27822 + px pz py + 7 C 1 0.00000 0.00000 -0.00000 0.00000 + s + 8 C 0 0.00026 0.01625 + px pz py + 8 C 1 0.00000 0.00000 -0.00000 -0.00000 + + +=== DISTRIBUTION === + + 1(Si ) 0.1730 2(Si ) 0.1730 3(Si ) 0.1730 4(Si ) 0.1730 + 5(C ) 0.2053 6(C ) 0.0252 7(C ) 0.0774 8(C ) 0.0003 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3081 0.6919 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25527E+01 E=-0.14765E-01 ( -0.402eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.17298 0.02603 0.18270 -0.37272 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.17298 -0.02603 0.18270 0.37272 + s + 3 Si 0 0.00000 0.00000 + px pz py + 3 Si 1 0.17297 -0.02603 -0.18270 -0.37272 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17298 0.02603 -0.18270 0.37272 + s + 5 C 0 0.01197 0.10943 + px pz py + 5 C 1 0.00000 0.00000 -0.00000 0.00000 + s + 6 C 0 0.12479 -0.35326 + px pz py + 6 C 1 0.00000 -0.00000 0.00000 0.00000 + s + 7 C 0 0.15055 0.38800 + px pz py + 7 C 1 0.00000 -0.00000 -0.00000 -0.00000 + s + 8 C 0 0.02079 -0.14417 + px pz py + 8 C 1 0.00000 0.00000 0.00000 -0.00000 + + +=== DISTRIBUTION === + + 1(Si ) 0.1730 2(Si ) 0.1730 3(Si ) 0.1730 4(Si ) 0.1730 + 5(C ) 0.0120 6(C ) 0.1248 7(C ) 0.1505 8(C ) 0.0208 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3081 0.6919 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25527E+01 E=-0.14765E-01 ( -0.402eV) NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17298 0.31100 0.26594 0.07434 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.17298 -0.31101 0.26595 -0.07434 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.17297 -0.31100 -0.26594 0.07434 - s - 4 Si 0 0.00000 0.00000 - px pz py - 4 Si 1 0.17297 0.31100 -0.26594 -0.07434 - s - 5 C 0 0.18888 -0.43460 - px pz py - 5 C 1 0.00000 0.00001 -0.00001 0.00001 - s - 6 C 0 0.00635 0.07968 - px pz py - 6 C 1 0.00000 -0.00001 0.00001 0.00000 - s - 7 C 0 0.11249 0.33539 - px pz py - 7 C 1 0.00000 0.00001 -0.00001 -0.00000 - s - 8 C 0 0.00038 0.01954 - px pz py - 8 C 1 0.00000 -0.00000 0.00001 0.00000 - - -=== DISTRIBUTION === - - 1(Si ) 0.1730 2(Si ) 0.1730 3(Si ) 0.1730 4(Si ) 0.1730 - 5(C ) 0.1889 6(C ) 0.0063 7(C ) 0.1125 8(C ) 0.0004 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.3081 0.6919 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25527E+01 E=-0.14766E-01 ( -0.402eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.17297 -0.06900 0.18325 -0.36692 + 1 Si 1 0.17298 0.25528 -0.30152 -0.12997 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17297 0.06899 0.18325 0.36692 + 2 Si 1 0.17298 -0.25528 -0.30152 0.12997 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17298 0.06900 -0.18325 -0.36693 + 3 Si 1 0.17298 -0.25528 0.30152 -0.12997 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17298 -0.06900 -0.18325 0.36692 + 4 Si 1 0.17298 0.25528 0.30152 0.12997 s - 5 C 0 0.02843 0.16861 + 5 C 0 0.01383 0.11758 px pz py - 5 C 1 0.00000 0.00000 -0.00001 -0.00000 + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 6 C 0 0.17071 -0.41318 + 6 C 0 0.08113 0.28483 px pz py - 6 C 1 0.00000 0.00000 0.00001 -0.00001 + 6 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 7 C 0 0.10310 0.32109 + 7 C 0 0.00312 0.05587 px pz py - 7 C 1 0.00000 -0.00000 0.00000 -0.00001 + 7 C 1 0.00000 0.00000 0.00000 -0.00000 s - 8 C 0 0.00586 -0.07652 + 8 C 0 0.21002 -0.45828 px pz py - 8 C 1 0.00000 0.00001 0.00001 -0.00001 + 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === 1(Si ) 0.1730 2(Si ) 0.1730 3(Si ) 0.1730 4(Si ) 0.1730 - 5(C ) 0.0284 6(C ) 0.1707 7(C ) 0.1031 8(C ) 0.0059 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.3081 0.6919 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25527E+01 E=-0.14766E-01 ( -0.402eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.17297 0.26738 -0.26204 -0.18115 - s - 2 Si 0 0.00000 0.00000 - px pz py - 2 Si 1 0.17297 -0.26738 -0.26204 0.18115 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.17298 -0.26738 0.26205 -0.18115 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.17298 0.26738 0.26205 0.18115 - s - 5 C 0 0.01376 0.11732 - px pz py - 5 C 1 0.00000 0.00000 0.00000 -0.00000 - s - 6 C 0 0.05401 0.23240 - px pz py - 6 C 1 0.00000 -0.00001 -0.00002 0.00000 - s - 7 C 0 0.01549 0.12444 - px pz py - 7 C 1 0.00000 0.00001 0.00001 -0.00001 - s - 8 C 0 0.22484 -0.47417 - px pz py - 8 C 1 0.00000 -0.00000 -0.00002 -0.00001 - - -=== DISTRIBUTION === - - 1(Si ) 0.1730 2(Si ) 0.1730 3(Si ) 0.1730 4(Si ) 0.1730 - 5(C ) 0.0138 6(C ) 0.0540 7(C ) 0.0155 8(C ) 0.2248 + 5(C ) 0.0138 6(C ) 0.0811 7(C ) 0.0031 8(C ) 0.2100 == ANGULAR MOMENTUM POPULATIONS === @@ -11502,13 +11573,13 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.15185 -0.38968 + 1 Si 0 0.15186 -0.38969 px pz py - 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + 1 Si 1 0.00000 -0.00000 -0.00000 0.00000 s 2 Si 0 0.15186 -0.38969 px pz py - 2 Si 1 0.00000 0.00000 0.00000 0.00000 + 2 Si 1 0.00000 -0.00000 0.00000 0.00000 s 3 Si 0 0.15186 -0.38969 px pz py @@ -11520,7 +11591,7 @@ NO ATOM L POPULATION s 5 C 0 0.09814 -0.31328 px pz py - 5 C 1 0.00000 0.00000 0.00000 0.00000 + 5 C 1 0.00000 0.00000 -0.00000 -0.00000 s 6 C 0 0.09814 -0.31328 px pz py @@ -11528,11 +11599,11 @@ NO ATOM L POPULATION s 7 C 0 0.09814 -0.31328 px pz py - 7 C 1 0.00000 -0.00000 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 0.00000 0.00000 s 8 C 0 0.09814 -0.31328 px pz py - 8 C 1 0.00000 -0.00000 -0.00000 -0.00000 + 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === @@ -11545,30 +11616,30 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f 1 Si UP 1.51254 0.34660 1.16594 1 Si DOWN 1.51254 0.34660 1.16594 - 2 Si UP 1.51255 0.34660 1.16595 - 2 Si DOWN 1.51255 0.34660 1.16595 - 3 Si UP 1.51255 0.34660 1.16595 - 3 Si DOWN 1.51255 0.34660 1.16595 - 4 Si UP 1.51255 0.34660 1.16595 - 4 Si DOWN 1.51255 0.34660 1.16595 - 5 C UP 2.48745 0.32922 2.15823 - 5 C DOWN 2.48745 0.32922 2.15823 - 6 C UP 2.48745 0.32922 2.15823 - 6 C DOWN 2.48745 0.32922 2.15823 - 7 C UP 2.48745 0.32922 2.15823 - 7 C DOWN 2.48745 0.32922 2.15823 - 8 C UP 2.48745 0.32922 2.15823 - 8 C DOWN 2.48745 0.32922 2.15823 + 2 Si UP 1.51254 0.34660 1.16594 + 2 Si DOWN 1.51254 0.34660 1.16594 + 3 Si UP 1.51254 0.34660 1.16594 + 3 Si DOWN 1.51254 0.34660 1.16594 + 4 Si UP 1.51254 0.34660 1.16594 + 4 Si DOWN 1.51254 0.34660 1.16594 + 5 C UP 2.48746 0.32922 2.15824 + 5 C DOWN 2.48746 0.32922 2.15824 + 6 C UP 2.48746 0.32922 2.15824 + 6 C DOWN 2.48746 0.32922 2.15824 + 7 C UP 2.48746 0.32922 2.15824 + 7 C DOWN 2.48746 0.32922 2.15824 + 8 C UP 2.48746 0.32922 2.15824 + 8 C DOWN 2.48746 0.32922 2.15824 @@ -11578,7 +11649,7 @@ NO ATOM SPIN TOTAL s p d f UP 16.90% 83.10% 0.00% 0.00% UP 16.90% 83.10% 0.00% 0.00% TOTAL 16.90% 83.10% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -11587,72 +11658,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -2.742 4.000 1.258 - 2 Si -2.743 4.000 1.257 - 3 Si -2.741 4.000 1.259 - 4 Si -2.741 4.000 1.259 - 5 C -5.254 4.000 -1.254 - 6 C -5.259 4.000 -1.259 - 7 C -5.260 4.000 -1.260 - 8 C -5.260 4.000 -1.260 + 1 Si -2.590 4.000 1.410 + 2 Si -2.590 4.000 1.410 + 3 Si -2.590 4.000 1.410 + 4 Si -2.590 4.000 1.410 + 5 C -5.410 4.000 -1.410 + 6 C -5.410 4.000 -1.410 + 7 C -5.410 4.000 -1.410 + 8 C -5.410 4.000 -1.410 Total Q -32.000 32.000 -0.000 - - + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -2.379 6.400 -6.763 - 2 Si 4.000 -2.389 6.418 -6.772 - 3 Si 4.000 -2.365 6.374 -6.751 - 4 Si 4.000 -2.350 6.348 -6.738 - 5 C 4.000 0.133 0.563 -5.951 - 6 C 4.000 0.062 0.696 -6.017 - 7 C 4.000 0.059 0.702 -6.020 - 8 C 4.000 0.058 0.702 -6.020 + 1 Si 4.000 2.151 -1.368 -3.374 + 2 Si 4.000 2.151 -1.368 -3.374 + 3 Si 4.000 2.151 -1.368 -3.374 + 4 Si 4.000 2.151 -1.368 -3.374 + 5 C 4.000 1.984 -2.333 -5.061 + 6 C 4.000 1.984 -2.333 -5.061 + 7 C 4.000 1.984 -2.333 -5.061 + 8 C 4.000 1.984 -2.333 -5.061 === Electric Field at Atoms === - 1 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) - (ion) =( 0.00000 0.00000 0.00000 ) - (electronic) =( -0.00000 -0.00001 -0.00000 ) - 2 Si Atomic Electric Field =( 0.00000 0.00001 0.00000 ) - (ion) =( -0.00000 -0.00002 -0.00000 ) - (electronic) =( 0.00000 0.00003 0.00000 ) + 1 Si Atomic Electric Field =( -0.00000 0.00000 -0.00000 ) + (ion) =( 0.00000 -0.00000 0.00000 ) + (electronic) =( -0.00000 0.00000 -0.00000 ) + 2 Si Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) 3 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) (ion) =( 0.00000 -0.00000 -0.00000 ) - (electronic) =( -0.00000 0.00001 0.00000 ) - 4 Si Atomic Electric Field =( 0.00000 -0.00001 -0.00000 ) - (ion) =( -0.00000 0.00002 0.00000 ) - (electronic) =( 0.00000 -0.00003 -0.00000 ) - 5 C Atomic Electric Field =( -0.00001 -0.00003 -0.00002 ) - (ion) =( 0.00000 0.00001 0.00001 ) - (electronic) =( -0.00001 -0.00004 -0.00003 ) - 6 C Atomic Electric Field =( 0.00001 0.00003 -0.00002 ) - (ion) =( -0.00001 -0.00001 0.00001 ) - (electronic) =( 0.00001 0.00004 -0.00002 ) - 7 C Atomic Electric Field =( 0.00001 -0.00003 0.00002 ) - (ion) =( -0.00000 0.00001 -0.00001 ) - (electronic) =( 0.00001 -0.00004 0.00003 ) - 8 C Atomic Electric Field =( -0.00001 0.00003 0.00002 ) - (ion) =( 0.00000 -0.00001 -0.00001 ) - (electronic) =( -0.00001 0.00004 0.00002 ) + (electronic) =( -0.00000 0.00000 0.00000 ) + 4 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00000 -0.00000 ) + 5 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 0.00000 ) + 6 C Atomic Electric Field =( 0.00000 0.00000 0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 7 C Atomic Electric Field =( -0.00000 0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 0.00000 ) + 8 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( 0.00000 -0.00000 0.00000 ) output psi filename:./SiC.stress.movecs @@ -11660,35 +11731,40 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.483806E+00 - main loop : 0.449862E+00 - epilogue : 0.297841E+00 - total : 0.123151E+01 - cputime/step: 0.124962E-01 ( 36 evalulations, 16 linesearches) + prologue : 0.136532E+00 + main loop : 0.328784E+01 + epilogue : 0.186568E+00 + total : 0.361094E+01 + cputime/step: 0.574797E-02 ( 572 evalulations, 82 linesearches) Time spent doing total step percent - total time : 0.123231E+01 0.342308E-01 100.0 % - i/o time : 0.378399E+00 0.105111E-01 30.7 % - FFTs : 0.128324E-01 0.356455E-03 1.0 % - dot products : 0.456728E-01 0.126869E-02 3.7 % - geodesic : 0.839035E-01 0.233065E-02 6.8 % - ffm_dgemm : 0.101235E-01 0.281209E-03 0.8 % - fmf_dgemm : 0.684525E-01 0.190146E-02 5.6 % - m_diagonalize : 0.171446E-02 0.476238E-04 0.1 % - exchange correlation : 0.284083E-01 0.789119E-03 2.3 % - local pseudopotentials : 0.951290E-04 0.264247E-05 0.0 % - non-local pseudopotentials : 0.804086E-01 0.223357E-02 6.5 % - hartree potentials : 0.104996E-02 0.291655E-04 0.1 % - ion-ion interaction : 0.102232E+00 0.283978E-02 8.3 % - structure factors : 0.250156E-01 0.694876E-03 2.0 % - phase factors : 0.181188E-04 0.503300E-06 0.0 % - masking and packing : 0.267779E-01 0.743830E-03 2.2 % - queue fft : 0.111507E+00 0.309742E-02 9.0 % - queue fft (serial) : 0.767235E-01 0.213121E-02 6.2 % - queue fft (message passing): 0.311695E-01 0.865820E-03 2.5 % - - >>> JOB COMPLETED AT Fri May 17 10:59:28 2013 <<< + total time : 0.361307E+01 0.631656E-02 100.0 % + i/o time : 0.128132E+00 0.224008E-03 3.5 % + FFTs : 0.170485E+00 0.298051E-03 4.7 % + dot products : 0.250089E+00 0.437219E-03 6.9 % + geodesic : 0.355634E+00 0.621739E-03 9.8 % + ffm_dgemm : 0.160140E-01 0.279965E-04 0.4 % + fmf_dgemm : 0.865546E-01 0.151319E-03 2.4 % + mmm_dgemm : 0.297627E-02 0.520328E-05 0.1 % + m_diagonalize : 0.643866E-02 0.112564E-04 0.2 % + exchange correlation : 0.156776E+00 0.274085E-03 4.3 % + local pseudopotentials : 0.500560E-04 0.875105E-07 0.0 % + non-local pseudopotentials : 0.206727E+00 0.361410E-03 5.7 % + hartree potentials : 0.987117E-02 0.172573E-04 0.3 % + ion-ion interaction : 0.454130E-01 0.793934E-04 1.3 % + structure factors : 0.347669E-01 0.607814E-04 1.0 % + phase factors : 0.191610E-04 0.334983E-07 0.0 % + masking and packing : 0.603281E+00 0.105469E-02 16.7 % + queue fft : 0.213454E+01 0.373170E-02 59.1 % + queue fft (serial) : 0.460574E+00 0.805200E-03 12.7 % + queue fft (message passing): 0.164972E+01 0.288413E-02 45.7 % + non-local psp FFM : 0.131226E+00 0.229416E-03 3.6 % + non-local psp FMF : 0.485392E-01 0.848587E-04 1.3 % + non-local psp FFM A : 0.914405E-02 0.159861E-04 0.3 % + non-local psp FFM B : 0.992445E-01 0.173504E-03 2.7 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:49 2023 <<< Line search: step= 1.00 grad=-3.3D-05 hess= 2.5D-06 energy= -38.356765 mode=restrict new step= 4.00 predicted energy= -38.356826 @@ -11696,54 +11772,54 @@ Time spent doing total step percent -------- Step 4 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 4.09041098 4.09039626 4.09039736 - 2 Si 14.0000 0.00000616 0.00010274 4.09042450 - 3 Si 14.0000 8.18081922 4.09043267 8.18082458 - 4 Si 14.0000 4.09041431 8.18072626 8.18082205 - 5 C 6.0000 6.13568414 6.13562803 6.13551628 - 6 C 6.0000 2.04528453 2.04521300 6.13573530 - 7 C 6.0000 2.04512030 6.13564681 2.04528946 - 8 C 6.0000 6.13556298 2.04518009 2.04509643 - + 1 Si 14.0000 4.09040851 4.09041228 4.09038580 + 2 Si 14.0000 0.00000225 0.00001096 4.09044087 + 3 Si 14.0000 8.18082177 4.09041172 0.00000840 + 4 Si 14.0000 4.09041648 8.18081214 8.18081846 + 5 C 6.0000 6.13561132 6.13558650 6.13560692 + 6 C 6.0000 2.04523435 2.04523212 6.13563553 + 7 C 6.0000 2.04518037 6.13564744 2.04521485 + 8 C 6.0000 6.13562623 2.04517688 2.04520486 + Lattice Parameters ------------------ - + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 8.181 -0.000 0.000 > - a2=< -0.000 8.181 0.000 > - a3=< 0.000 0.000 8.181 > + + a1=< 8.181 0.000 -0.000 > + a2=< 0.000 8.181 0.000 > + a3=< -0.000 0.000 8.181 > a= 8.181 b= 8.181 c= 8.181 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 547.5 - + reciprocal lattice vectors in a.u. - - b1=< 0.768 0.000 -0.000 > - b2=< 0.000 0.768 -0.000 > - b3=< -0.000 -0.000 0.768 > - + + b1=< 0.768 -0.000 0.000 > + b2=< -0.000 0.768 -0.000 > + b3=< 0.000 -0.000 0.768 > + Atomic Mass ----------- - + Si 27.976930 C 12.000000 - - + + **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -11754,13 +11830,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:28 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:49 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -11774,18 +11852,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -11801,7 +11872,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -11809,36 +11880,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default - lattice: a1=< 8.181 -0.000 0.000 > - a2=< -0.000 8.181 0.000 > - a3=< 0.000 0.000 8.181 > - reciprocal: b1=< 0.768 0.000 -0.000 > - b2=< 0.000 0.768 -0.000 > - b3=< -0.000 -0.000 0.768 > + lattice: a1=< 8.181 0.000 -0.000 > + a2=< 0.000 8.181 0.000 > + a3=< -0.000 0.000 8.181 > + reciprocal: b1=< 0.768 -0.000 0.000 > + b2=< -0.000 0.768 -0.000 > + b3=< 0.000 -0.000 0.768 > lattice: a= 8.181 b= 8.181 c= 8.181 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 547.5 - density cutoff= 18.757 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.757 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.60 and 8 - madelung= 1.76011888 + density cutoff= 18.757 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.757 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.60 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.07497729) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -11849,107 +11920,118 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:28 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:49 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835682569E+02 -0.12471E-06 0.49900E-05 - 20 -0.3835682587E+02 -0.32330E-08 0.21206E-08 - 30 -0.3835682588E+02 -0.92563E-09 0.85548E-10 + 10 -0.3835682536E+02 -0.19532E-06 0.51833E-05 + 20 -0.3835682568E+02 -0.35527E-14 0.11779E-07 + 30 -0.3835682587E+02 -0.12292E-08 0.37020E-08 + - 10 steepest descent iterations performed + 40 -0.3835682590E+02 0.17764E-14 0.18558E-08 + *** energy going up. iteration not terminated + - 10 steepest descent iterations performed + 50 -0.3835682591E+02 -0.58854E-10 0.98641E-09 + - 10 steepest descent iterations performed + 60 -0.3835682591E+02 0.00000E+00 0.14904E-10 + 70 -0.3835682591E+02 -0.12040E-10 0.66119E-10 + - 10 steepest descent iterations performed + 80 -0.3835682591E+02 -0.35030E-11 0.26028E-10 + 90 -0.3835682591E+02 -0.49525E-11 0.10770E-10 + - 10 steepest descent iterations performed + 100 -0.3835682591E+02 -0.35527E-14 0.20687E-11 + 110 -0.3835682591E+02 -0.10854E-11 0.51551E-11 + - 10 steepest descent iterations performed + 120 -0.3835682591E+02 -0.62172E-12 0.11098E-13 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:29 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:53 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835682588E+02 ( -0.47946E+01/ion) - total orbital energy: 0.5030959436E+01 ( 0.31443E+00/electron) - hartree energy : 0.5029080819E+01 ( 0.31432E+00/electron) - exc-corr energy : -0.1231621167E+02 ( -0.76976E+00/electron) - ion-ion energy : -0.4214184898E+02 ( -0.52677E+01/ion) + total energy : -0.3835682591E+02 ( -0.47946E+01/ion) + total orbital energy: 0.5030969241E+01 ( 0.31444E+00/electron) + hartree energy : 0.5029081142E+01 ( 0.31432E+00/electron) + exc-corr energy : -0.1231621490E+02 ( -0.76976E+00/electron) + ion-ion energy : -0.4214185951E+02 ( -0.52677E+01/ion) - kinetic (planewave) : 0.2429622177E+02 ( 0.15185E+01/electron) - V_local (planewave) : -0.1581933580E+02 ( -0.98871E+00/electron) - V_nl (planewave) : 0.2595267974E+01 ( 0.16220E+00/electron) - V_Coul (planewave) : 0.1005816164E+02 ( 0.62864E+00/electron) - V_xc. (planewave) : -0.1609935615E+02 ( -0.10062E+01/electron) - Virial Coefficient : -0.7929324369E+00 + kinetic (planewave) : 0.2429622672E+02 ( 0.15185E+01/electron) + V_local (planewave) : -0.1581933259E+02 ( -0.98871E+00/electron) + V_nl (planewave) : 0.2595273226E+01 ( 0.16220E+00/electron) + V_Coul (planewave) : 0.1005816228E+02 ( 0.62864E+00/electron) + V_xc. (planewave) : -0.1609936040E+02 ( -0.10062E+01/electron) + Virial Coefficient : -0.7929320755E+00 orbital energies: - 0.3681012E+00 ( 10.017eV) - 0.3681010E+00 ( 10.017eV) - 0.3681007E+00 ( 10.017eV) - 0.2432704E+00 ( 6.620eV) - 0.2432697E+00 ( 6.620eV) - 0.2432684E+00 ( 6.620eV) - 0.2432674E+00 ( 6.620eV) - 0.2432663E+00 ( 6.620eV) - 0.2432655E+00 ( 6.620eV) - 0.6787819E-01 ( 1.847eV) - 0.6787702E-01 ( 1.847eV) - 0.6787646E-01 ( 1.847eV) - -0.1368375E-01 ( -0.372eV) - -0.1368375E-01 ( -0.372eV) - -0.1368375E-01 ( -0.372eV) - -0.2110111E+00 ( -5.742eV) + 0.3681014E+00 ( 10.017eV) + 0.3681013E+00 ( 10.017eV) + 0.3681011E+00 ( 10.017eV) + 0.2432691E+00 ( 6.620eV) + 0.2432687E+00 ( 6.620eV) + 0.2432683E+00 ( 6.620eV) + 0.2432682E+00 ( 6.620eV) + 0.2432677E+00 ( 6.620eV) + 0.2432675E+00 ( 6.620eV) + 0.6787758E-01 ( 1.847eV) + 0.6787757E-01 ( 1.847eV) + 0.6787754E-01 ( 1.847eV) + -0.1368347E-01 ( -0.372eV) + -0.1368349E-01 ( -0.372eV) + -0.1368352E-01 ( -0.372eV) + -0.2110110E+00 ( -5.742eV) - Total PSPW energy : -0.3835682588E+02 + Total PSPW energy : -0.3835682591E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( 0.0000, 0.0000, -0.0000 ) -spin down ( 0.0000, 0.0000, -0.0000 ) - total ( 0.0000, 0.0000, -0.0000 ) -ionic ( 0.0000, 0.0000, -0.0000 ) -crystal ( 0.0000, 0.0000, -0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, -0.0001 ) au -|mu| = 0.0001 au, 0.0002 Debye +spin up ( 0.0000, -0.0000, 0.0000 ) +spin down ( 0.0000, -0.0000, 0.0000 ) + total ( 0.0000, -0.0000, 0.0000 ) +ionic ( 0.0000, 1.0226, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.0000, -0.0001 ) au -|mu| = 0.0001 au, 0.0002 Debye +mu = ( 0.0000, 32.7233, -0.0000 ) au +|mu| = 32.7233 au, 83.1695 Debye -Translation force removed: ( -0.00000 -0.00000 0.00000) +Translation force removed: ( -0.00000 0.00000 -0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( 0.00000 0.00000 0.00000 ) - 2 Si ( -0.00000 -0.00002 -0.00000 ) - 3 Si ( 0.00000 -0.00000 -0.00000 ) - 4 Si ( -0.00000 0.00002 -0.00000 ) - 5 C ( -0.00003 -0.00001 0.00004 ) - 6 C ( -0.00004 0.00000 -0.00006 ) - 7 C ( 0.00004 -0.00002 -0.00004 ) - 8 C ( 0.00003 0.00002 0.00006 ) - C.O.M. ( -0.00000 0.00000 -0.00000 ) + 1 Si ( 0.000001 -0.000000 0.000005 ) + 2 Si ( -0.000000 -0.000002 -0.000003 ) + 3 Si ( 0.000001 -0.000000 -0.000000 ) + 4 Si ( -0.000000 0.000001 0.000002 ) + 5 C ( 0.000002 0.000010 0.000003 ) + 6 C ( -0.000009 -0.000008 -0.000006 ) + 7 C ( 0.000008 -0.000009 -0.000003 ) + 8 C ( -0.000003 0.000010 0.000000 ) + C.O.M. ( 0.000000 0.000000 -0.000000 ) =============================================== - |F| = 0.127957E-03 - |F|/nion = 0.159946E-04 - max|Fatom|= 0.703823E-04 ( 0.004eV/Angstrom) + |F| = 0.245344E-04 + |F|/nion = 0.306679E-05 + max|Fatom|= 0.132878E-04 ( 0.001eV/Angstrom) - pseudopotential is not correctly formatted:Si.vpp2 - + pseudopotential is not correctly formatted: + Si.vpp2 + Outputing formatted_stress_filename: ./Si.vpp2 - pseudopotential is not correctly formatted:C.vpp2 - + pseudopotential is not correctly formatted: + C.vpp2 + Outputing formatted_stress_filename: ./C.vpp2 @@ -11959,69 +12041,71 @@ Translation force removed: ( -0.00000 -0.00000 0.00000) ============= total gradient ============== - S = ( 0.00151 -0.00000 0.00000 ) - ( -0.00000 0.00151 0.00000 ) - ( 0.00000 0.00000 0.00151 ) + S = ( 0.00151 0.00000 -0.00000 ) + ( 0.00000 0.00151 0.00000 ) + ( -0.00000 0.00000 0.00151 ) =================================================== - |S| = 0.26084E-02 + |S| = 0.26075E-02 pressure = 0.151E-02 au = 0.443E+00 Mbar = 0.443E+02 GPa = 0.437E+06 atm - + dE/da = 0.00151 dE/db = 0.00151 dE/dc = 0.00151 dE/dalpha = -0.00000 - dE/dbeta = -0.00000 - dE/dgamma = 0.00000 - - atomic orbitals are not correctly formatted:Si.aorb - + dE/dbeta = 0.00000 + dE/dgamma = -0.00000 + + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si 2.164551 2.164544 2.164544 -Si 0.000003 0.000054 -2.164546 -Si -0.000003 -2.164541 -0.000000 -Si -2.164551 -0.000052 -0.000001 -C -1.082241 -1.082271 -1.082330 -C 1.082317 1.082280 -1.082214 -C 1.082231 -1.082261 1.082320 -C -1.082305 1.082262 1.082218 + + 8 + +Si 2.164550 2.164552 2.164538 +Si 0.000002 0.000005 -2.164536 +Si -0.000000 2.164551 0.000005 +Si -2.164549 -0.000007 -0.000002 +C -1.082279 -1.082293 -1.082281 +C 1.082291 1.082289 -1.082266 +C 1.082262 -1.082260 1.082280 +C -1.082271 1.082260 1.082276 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -12037,37 +12121,37 @@ C -1.082305 1.082262 1.082218 NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01321 0.08329 0.06948 -0.03796 + 1 Si 1 0.01321 0.08403 -0.01496 0.07696 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01321 0.08332 0.06951 -0.03795 + 2 Si 1 0.01321 0.08403 -0.01496 0.07696 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01321 0.08331 0.06949 -0.03795 + 3 Si 1 0.01321 0.08402 -0.01495 0.07697 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01320 0.08326 0.06945 -0.03795 + 4 Si 1 0.01321 0.08404 -0.01496 0.07695 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23680 -0.35271 -0.29422 0.16071 + 5 C 1 0.23679 -0.35580 0.06333 -0.32586 s - 6 C 0 0.00000 0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23678 -0.35270 -0.29421 0.16070 + 6 C 1 0.23679 -0.35581 0.06333 -0.32586 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23680 -0.35270 -0.29423 0.16071 + 7 C 1 0.23679 -0.35581 0.06333 -0.32586 s - 8 C 0 0.00000 -0.00002 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23680 -0.35271 -0.29422 0.16072 + 8 C 1 0.23679 -0.35581 0.06333 -0.32586 === DISTRIBUTION === @@ -12091,35 +12175,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01321 -0.00692 0.06126 0.09698 + 1 Si 1 0.01321 -0.02273 0.10331 0.04491 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01321 -0.00688 0.06125 0.09699 + 2 Si 1 0.01321 -0.02274 0.10331 0.04491 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01320 -0.00690 0.06126 0.09697 + 3 Si 1 0.01321 -0.02275 0.10331 0.04491 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01321 -0.00694 0.06126 0.09699 + 4 Si 1 0.01321 -0.02273 0.10331 0.04491 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23680 0.02928 -0.25941 -0.41067 + 5 C 1 0.23679 0.09630 -0.43745 -0.19015 s - 6 C 0 0.00000 0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23680 0.02924 -0.25941 -0.41067 + 6 C 1 0.23679 0.09628 -0.43745 -0.19016 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23678 0.02925 -0.25939 -0.41066 + 7 C 1 0.23679 0.09628 -0.43745 -0.19015 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23679 0.02929 -0.25939 -0.41067 + 8 C 1 0.23679 0.09630 -0.43745 -0.19016 === DISTRIBUTION === @@ -12143,35 +12227,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01321 0.07888 -0.06801 0.04858 + 1 Si 1 0.01321 0.07503 0.04806 -0.07258 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01320 0.07885 -0.06798 0.04859 + 2 Si 1 0.01321 0.07503 0.04806 -0.07258 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01321 0.07886 -0.06802 0.04858 + 3 Si 1 0.01321 0.07504 0.04807 -0.07257 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01321 0.07889 -0.06804 0.04858 + 4 Si 1 0.01321 0.07502 0.04807 -0.07259 s - 5 C 0 0.00000 0.00002 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23678 -0.33396 0.28799 -0.20570 + 5 C 1 0.23679 -0.31768 -0.20352 0.30733 s 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23680 -0.33398 0.28799 -0.20571 + 6 C 1 0.23679 -0.31769 -0.20352 0.30732 s - 7 C 0 0.00000 -0.00003 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23680 -0.33397 0.28800 -0.20572 + 7 C 1 0.23680 -0.31769 -0.20352 0.30733 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23679 -0.33396 0.28800 -0.20571 + 8 C 1 0.23679 -0.31768 -0.20352 0.30732 === DISTRIBUTION === @@ -12195,41 +12279,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.11264 0.18365 -0.27860 -0.03600 + 1 Si 1 0.11470 -0.22944 -0.10073 0.22784 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.14018 0.24884 0.27860 0.02538 + 2 Si 1 0.08924 0.20370 0.10073 0.19391 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.09033 -0.24884 -0.16466 0.03599 + 3 Si 1 0.10193 -0.20369 0.09232 -0.22785 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.06149 -0.18366 0.16466 -0.02537 + 4 Si 1 0.09877 0.22944 -0.09232 -0.19391 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.11900 0.27528 0.07676 -0.19320 + 5 C 1 0.13907 -0.25069 0.24211 0.13270 s - 6 C 0 0.00000 0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18457 -0.26239 -0.07676 -0.33141 + 6 C 1 0.13698 -0.26090 -0.24211 -0.10147 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.10618 0.26239 0.00232 0.19320 + 7 C 1 0.16592 0.26090 0.28328 -0.13270 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18561 -0.27527 -0.00231 0.33141 + 8 C 1 0.15339 0.25069 -0.28328 0.10147 === DISTRIBUTION === - 1(Si ) 0.1126 2(Si ) 0.1402 3(Si ) 0.0903 4(Si ) 0.0615 - 5(C ) 0.1190 6(C ) 0.1846 7(C ) 0.1062 8(C ) 0.1856 + 1(Si ) 0.1147 2(Si ) 0.0892 3(Si ) 0.1019 4(Si ) 0.0988 + 5(C ) 0.1391 6(C ) 0.1370 7(C ) 0.1659 8(C ) 0.1534 == ANGULAR MOMENTUM POPULATIONS === @@ -12247,41 +12331,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.12160 0.27737 0.18747 -0.09756 + 1 Si 1 0.08795 -0.21274 0.09141 0.18529 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.06186 -0.15874 -0.18749 -0.03882 + 2 Si 1 0.11313 -0.24748 -0.09141 -0.20863 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.08873 0.15875 -0.23241 0.09756 + 3 Si 1 0.10518 0.24748 0.09797 -0.18529 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.13245 -0.27736 0.23241 0.03883 + 4 Si 1 0.09838 0.21274 -0.09797 0.20862 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.17115 0.10996 -0.22887 -0.32661 + 5 C 1 0.15788 -0.10071 -0.25998 0.28310 s 6 C 0 0.00000 -0.00001 px pz py - 6 C 1 0.08885 0.05546 0.22888 0.18272 + 6 C 1 0.15994 0.12901 0.25998 0.27515 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.19982 -0.05547 -0.30012 0.32660 + 7 C 1 0.14425 -0.12902 0.21783 -0.28311 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.13555 -0.10997 0.30012 -0.18272 + 8 C 1 0.13330 0.10071 -0.21784 -0.27515 === DISTRIBUTION === - 1(Si ) 0.1216 2(Si ) 0.0619 3(Si ) 0.0887 4(Si ) 0.1325 - 5(C ) 0.1711 6(C ) 0.0888 7(C ) 0.1998 8(C ) 0.1356 + 1(Si ) 0.0879 2(Si ) 0.1131 3(Si ) 0.1052 4(Si ) 0.0984 + 5(C ) 0.1579 6(C ) 0.1599 7(C ) 0.1442 8(C ) 0.1333 == ANGULAR MOMENTUM POPULATIONS === @@ -12299,41 +12383,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.19534 0.06302 0.01790 0.43709 + 1 Si 1 0.11392 -0.02786 0.31019 -0.13013 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.00073 -0.01556 -0.01790 -0.01288 + 2 Si 1 0.12452 -0.00365 -0.31018 0.16820 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.19786 0.01557 -0.08105 -0.43709 + 3 Si 1 0.07704 0.00365 0.24513 0.13013 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01071 -0.06302 0.08105 0.01287 + 4 Si 1 0.08916 0.02786 -0.24513 -0.16820 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.15860 -0.21899 -0.32056 -0.08879 + 5 C 1 0.16820 -0.35989 0.19563 -0.02034 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.19111 -0.29559 0.32056 0.03123 + 6 C 1 0.14011 0.31371 -0.19562 0.05857 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.14599 0.29559 0.22524 0.08880 + 7 C 1 0.12646 -0.31371 -0.16625 0.02034 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.09966 0.21898 -0.22524 -0.03123 + 8 C 1 0.16059 0.35989 0.16625 -0.05857 === DISTRIBUTION === - 1(Si ) 0.1953 2(Si ) 0.0007 3(Si ) 0.1979 4(Si ) 0.0107 - 5(C ) 0.1586 6(C ) 0.1911 7(C ) 0.1460 8(C ) 0.0997 + 1(Si ) 0.1139 2(Si ) 0.1245 3(Si ) 0.0770 4(Si ) 0.0892 + 5(C ) 0.1682 6(C ) 0.1401 7(C ) 0.1265 8(C ) 0.1606 == ANGULAR MOMENTUM POPULATIONS === @@ -12351,41 +12435,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.00315 0.00897 0.05513 0.00579 + 1 Si 1 0.08045 -0.05836 0.25753 0.10355 s - 2 Si 0 0.00000 -0.00002 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.20181 -0.00269 -0.05513 0.44583 + 2 Si 1 0.07426 0.01520 -0.25753 0.08778 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.00044 0.00269 -0.01990 -0.00580 + 3 Si 1 0.12489 -0.01520 -0.33754 -0.10356 s - 4 Si 0 0.00000 -0.00002 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.19924 -0.00897 0.01989 -0.44583 + 4 Si 1 0.12504 0.05836 0.33754 -0.08778 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.15712 -0.29528 0.25981 -0.04930 + 5 C 1 0.11783 -0.06752 0.03505 -0.33473 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.13301 -0.25254 -0.25981 0.04168 + 6 C 1 0.17814 -0.16457 -0.03504 0.38708 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.14126 0.25254 -0.27395 0.04933 + 7 C 1 0.14206 0.16457 0.05418 0.33473 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.16398 0.29528 0.27395 -0.04170 + 8 C 1 0.15733 0.06751 -0.05419 -0.38708 === DISTRIBUTION === - 1(Si ) 0.0032 2(Si ) 0.2018 3(Si ) 0.0004 4(Si ) 0.1992 - 5(C ) 0.1571 6(C ) 0.1330 7(C ) 0.1413 8(C ) 0.1640 + 1(Si ) 0.0805 2(Si ) 0.0743 3(Si ) 0.1249 4(Si ) 0.1250 + 5(C ) 0.1178 6(C ) 0.1781 7(C ) 0.1421 8(C ) 0.1573 == ANGULAR MOMENTUM POPULATIONS === @@ -12403,41 +12487,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.08939 -0.19641 0.22506 -0.01288 + 1 Si 1 0.11470 0.22303 0.13783 0.21439 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.11675 0.25513 -0.22504 -0.03183 + 2 Si 1 0.09776 0.21199 -0.13783 -0.18390 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.11208 -0.25511 -0.21641 0.01287 + 3 Si 1 0.09976 -0.21199 0.09410 -0.21440 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.08642 0.19642 0.21638 0.03183 + 4 Si 1 0.09242 -0.22302 -0.09410 0.18391 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00001 px pz py - 5 C 1 0.16133 0.02186 0.26236 -0.30334 + 5 C 1 0.17127 -0.15916 -0.24826 -0.29036 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.12376 0.03236 -0.26236 0.23213 + 6 C 1 0.13288 0.12217 0.24826 -0.23731 s 7 C 0 0.00000 -0.00001 px pz py - 7 C 1 0.17449 -0.03237 0.28535 0.30334 + 7 C 1 0.15440 -0.12218 0.23487 0.29036 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.13579 -0.02187 -0.28535 -0.23213 + 8 C 1 0.13681 0.15916 -0.23488 0.23731 === DISTRIBUTION === - 1(Si ) 0.0894 2(Si ) 0.1167 3(Si ) 0.1121 4(Si ) 0.0864 - 5(C ) 0.1613 6(C ) 0.1238 7(C ) 0.1745 8(C ) 0.1358 + 1(Si ) 0.1147 2(Si ) 0.0978 3(Si ) 0.0998 4(Si ) 0.0924 + 5(C ) 0.1713 6(C ) 0.1329 7(C ) 0.1544 8(C ) 0.1368 == ANGULAR MOMENTUM POPULATIONS === @@ -12455,41 +12539,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.08483 0.22143 0.18853 0.01600 + 1 Si 1 0.09523 -0.22470 0.04776 -0.20604 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.08563 0.22329 -0.18854 -0.01505 + 2 Si 1 0.10805 0.23323 -0.04776 -0.22666 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.11752 -0.22331 0.25961 -0.01600 + 3 Si 1 0.09817 -0.23323 -0.03636 0.20604 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.11666 -0.22142 -0.25962 0.01505 + 4 Si 1 0.10319 0.22471 0.03636 0.22666 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.12586 -0.27238 -0.01769 -0.22661 + 5 C 1 0.13879 0.25551 0.26523 -0.05619 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.17174 0.27122 0.01770 -0.31284 + 6 C 1 0.14500 0.26935 -0.26523 0.04585 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.12531 -0.27122 0.01997 0.22661 + 7 C 1 0.15995 -0.26935 0.29024 0.05619 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.17246 0.27238 -0.01996 0.31284 + 8 C 1 0.15163 -0.25551 -0.29024 -0.04585 === DISTRIBUTION === - 1(Si ) 0.0848 2(Si ) 0.0856 3(Si ) 0.1175 4(Si ) 0.1167 - 5(C ) 0.1259 6(C ) 0.1717 7(C ) 0.1253 8(C ) 0.1725 + 1(Si ) 0.0952 2(Si ) 0.1081 3(Si ) 0.0982 4(Si ) 0.1032 + 5(C ) 0.1388 6(C ) 0.1450 7(C ) 0.1599 8(C ) 0.1516 == ANGULAR MOMENTUM POPULATIONS === @@ -12505,94 +12589,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.19040 -0.43635 + 1 Si 0 0.12795 0.35770 px pz py - 1 Si 1 0.00000 0.00000 0.00000 0.00000 + 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s - 2 Si 0 0.01978 0.14065 + 2 Si 0 0.01592 -0.12617 px pz py - 2 Si 1 0.00000 0.00000 -0.00001 0.00003 + 2 Si 1 0.00000 -0.00000 0.00001 0.00000 s - 3 Si 0 0.03876 0.19687 + 3 Si 0 0.10600 -0.32557 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 + 3 Si 1 0.00000 0.00000 -0.00001 -0.00000 s - 4 Si 0 0.00976 0.09881 + 4 Si 0 0.00885 0.09405 px pz py - 4 Si 1 0.00000 -0.00000 0.00000 -0.00002 - s - 5 C 0 0.00000 -0.00000 - px pz py - 5 C 1 0.18533 -0.28569 -0.25026 -0.20268 - s - 6 C 0 0.00000 -0.00000 - px pz py - 6 C 1 0.18532 0.28568 -0.25027 0.20268 - s - 7 C 0 0.00000 -0.00000 - px pz py - 7 C 1 0.18532 0.28568 0.25026 -0.20268 - s - 8 C 0 0.00000 0.00000 - px pz py - 8 C 1 0.18532 -0.28567 0.25026 0.20268 - - -=== DISTRIBUTION === - - 1(Si ) 0.1904 2(Si ) 0.0198 3(Si ) 0.0388 4(Si ) 0.0098 - 5(C ) 0.1853 6(C ) 0.1853 7(C ) 0.1853 8(C ) 0.1853 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2587 0.7413 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18399E+01 E= 0.67877E-01 ( 1.847eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00183 -0.04277 - px pz py - 1 Si 1 0.00000 0.00000 -0.00000 0.00002 - s - 2 Si 0 0.10918 0.33042 - px pz py - 2 Si 1 0.00000 -0.00000 0.00000 0.00003 - s - 3 Si 0 0.14018 -0.37440 - px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00000 - s - 4 Si 0 0.00753 0.08675 - px pz py - 4 Si 1 0.00000 0.00000 0.00000 -0.00005 + 4 Si 1 0.00000 0.00000 -0.00000 0.00000 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18533 0.03722 0.24346 -0.35308 + 5 C 1 0.18533 0.38234 0.19596 0.02719 s - 6 C 0 0.00000 -0.00000 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18532 -0.03723 0.24345 0.35308 + 6 C 1 0.18532 -0.38234 0.19596 -0.02719 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18533 -0.03722 -0.24346 -0.35308 + 7 C 1 0.18532 -0.38234 -0.19595 0.02719 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18532 0.03723 -0.24345 0.35308 + 8 C 1 0.18532 0.38234 -0.19595 -0.02719 === DISTRIBUTION === - 1(Si ) 0.0018 2(Si ) 0.1092 3(Si ) 0.1402 4(Si ) 0.0075 + 1(Si ) 0.1279 2(Si ) 0.0159 3(Si ) 0.1060 4(Si ) 0.0088 5(C ) 0.1853 6(C ) 0.1853 7(C ) 0.1853 8(C ) 0.1853 @@ -12605,46 +12637,46 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18399E+01 E= 0.67876E-01 ( 1.847eV) +*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18399E+01 E= 0.67878E-01 ( 1.847eV) NO ATOM L POPULATION s - 1 Si 0 0.00180 -0.04246 + 1 Si 0 0.06293 0.25085 px pz py - 1 Si 1 0.00000 -0.00000 0.00000 -0.00002 + 1 Si 1 0.00000 0.00000 0.00000 0.00000 s - 2 Si 0 0.06507 -0.25509 + 2 Si 0 0.02720 -0.16494 px pz py - 2 Si 1 0.00000 -0.00000 -0.00000 0.00003 + 2 Si 1 0.00000 -0.00000 0.00001 -0.00001 s - 3 Si 0 0.01510 -0.12286 + 3 Si 0 0.05962 0.24417 px pz py - 3 Si 1 0.00000 0.00000 0.00000 -0.00003 + 3 Si 1 0.00000 -0.00000 -0.00001 0.00000 s - 4 Si 0 0.17674 0.42041 + 4 Si 0 0.10896 -0.33009 px pz py - 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 4 Si 1 0.00000 0.00000 -0.00001 0.00000 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18532 0.31988 -0.25183 -0.13991 + 5 C 1 0.18532 -0.06706 0.07272 0.41897 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18533 -0.31988 -0.25184 0.13993 + 6 C 1 0.18532 0.06706 0.07272 -0.41897 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18532 -0.31988 0.25183 -0.13991 + 7 C 1 0.18532 0.06706 -0.07272 0.41897 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18533 0.31989 0.25184 0.13993 + 8 C 1 0.18532 -0.06706 -0.07272 -0.41897 === DISTRIBUTION === - 1(Si ) 0.0018 2(Si ) 0.0651 3(Si ) 0.0151 4(Si ) 0.1767 + 1(Si ) 0.0629 2(Si ) 0.0272 3(Si ) 0.0596 4(Si ) 0.1090 5(C ) 0.1853 6(C ) 0.1853 7(C ) 0.1853 8(C ) 0.1853 @@ -12657,47 +12689,99 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25554E+01 E=-0.13684E-01 ( -0.372eV) +*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18399E+01 E= 0.67878E-01 ( 1.847eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00316 0.05619 + px pz py + 1 Si 1 0.00000 0.00000 -0.00002 0.00000 + s + 2 Si 0 0.15091 0.38847 + px pz py + 2 Si 1 0.00000 -0.00000 0.00001 -0.00000 + s + 3 Si 0 0.02841 -0.16857 + px pz py + 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + s + 4 Si 0 0.07623 -0.27609 + px pz py + 4 Si 1 0.00000 0.00000 0.00001 -0.00000 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.18532 -0.18612 0.37635 -0.09511 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.18532 0.18612 0.37635 0.09511 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.18533 0.18612 -0.37635 -0.09511 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.18533 -0.18612 -0.37635 0.09511 + + +=== DISTRIBUTION === + + 1(Si ) 0.0032 2(Si ) 0.1509 3(Si ) 0.0284 4(Si ) 0.0762 + 5(C ) 0.1853 6(C ) 0.1853 7(C ) 0.1853 8(C ) 0.1853 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2587 0.7413 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25554E+01 E=-0.13683E-01 ( -0.372eV) NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17313 0.33816 -0.24052 -0.03049 + 1 Si 1 0.17313 0.27726 -0.26125 0.16737 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17314 -0.33817 -0.24052 0.03049 + 2 Si 1 0.17313 -0.27726 -0.26125 -0.16737 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17313 -0.33817 0.24051 -0.03049 + 3 Si 1 0.17313 -0.27726 0.26124 0.16737 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17313 0.33817 0.24051 0.03049 + 4 Si 1 0.17313 0.27726 0.26124 -0.16737 s - 5 C 0 0.00200 -0.04475 + 5 C 0 0.01493 -0.12219 px pz py - 5 C 1 0.00000 -0.00001 -0.00001 0.00000 + 5 C 1 0.00000 0.00000 -0.00000 0.00001 s - 6 C 0 0.13342 0.36527 + 6 C 0 0.22121 0.47033 px pz py - 6 C 1 0.00000 0.00002 0.00002 0.00000 + 6 C 1 0.00000 0.00000 0.00000 0.00000 s - 7 C 0 0.00729 0.08538 + 7 C 0 0.01017 -0.10085 px pz py - 7 C 1 0.00000 -0.00001 -0.00001 0.00000 + 7 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 8 C 0 0.16475 -0.40590 + 8 C 0 0.06115 -0.24729 px pz py - 8 C 1 0.00000 0.00001 0.00002 -0.00000 + 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === 1(Si ) 0.1731 2(Si ) 0.1731 3(Si ) 0.1731 4(Si ) 0.1731 - 5(C ) 0.0020 6(C ) 0.1334 7(C ) 0.0073 8(C ) 0.1648 + 5(C ) 0.0149 6(C ) 0.2212 7(C ) 0.0102 8(C ) 0.0612 == ANGULAR MOMENTUM POPULATIONS === @@ -12709,47 +12793,47 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25554E+01 E=-0.13684E-01 ( -0.372eV) +*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25554E+01 E=-0.13683E-01 ( -0.372eV) NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17313 -0.22241 -0.32859 0.12528 + 1 Si 1 0.17313 0.25220 0.05904 -0.32564 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17313 0.22241 -0.32859 -0.12528 + 2 Si 1 0.17313 -0.25220 0.05904 0.32564 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17313 0.22241 0.32859 0.12528 + 3 Si 1 0.17313 -0.25220 -0.05904 -0.32564 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17314 -0.22242 0.32860 -0.12528 + 4 Si 1 0.17313 0.25220 -0.05904 0.32564 s - 5 C 0 0.08047 0.28367 + 5 C 0 0.00009 0.00960 px pz py - 5 C 1 0.00000 0.00001 -0.00002 -0.00000 + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 6 C 0 0.02378 0.15422 + 6 C 0 0.00779 -0.08827 px pz py - 6 C 1 0.00000 -0.00001 0.00002 -0.00000 + 6 C 1 0.00000 0.00000 0.00000 -0.00000 s - 7 C 0 0.20305 -0.45061 + 7 C 0 0.18008 0.42436 px pz py - 7 C 1 0.00000 0.00001 -0.00002 0.00000 + 7 C 1 0.00000 -0.00000 -0.00000 0.00001 s - 8 C 0 0.00016 0.01272 + 8 C 0 0.11950 -0.34569 px pz py - 8 C 1 0.00000 -0.00000 0.00002 -0.00000 + 8 C 1 0.00000 -0.00000 -0.00000 0.00001 === DISTRIBUTION === 1(Si ) 0.1731 2(Si ) 0.1731 3(Si ) 0.1731 4(Si ) 0.1731 - 5(C ) 0.0805 6(C ) 0.0238 7(C ) 0.2031 8(C ) 0.0002 + 5(C ) 0.0001 6(C ) 0.0078 7(C ) 0.1801 8(C ) 0.1195 == ANGULAR MOMENTUM POPULATIONS === @@ -12767,41 +12851,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17313 0.09649 0.08552 0.39561 + 1 Si 1 0.17313 -0.18071 -0.31843 -0.19768 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17313 -0.09649 0.08552 -0.39561 + 2 Si 1 0.17313 0.18071 -0.31843 0.19769 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17314 -0.09649 -0.08552 0.39562 + 3 Si 1 0.17313 0.18071 0.31843 -0.19768 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17314 0.09649 -0.08552 -0.39561 + 4 Si 1 0.17313 -0.18071 0.31843 0.19769 s - 5 C 0 0.14813 -0.38488 + 5 C 0 0.21558 0.46430 px pz py - 5 C 1 0.00000 -0.00000 0.00000 0.00000 + 5 C 1 0.00000 -0.00000 -0.00000 -0.00000 s - 6 C 0 0.07339 0.27091 + 6 C 0 0.00160 -0.03995 px pz py - 6 C 1 0.00000 0.00000 -0.00001 0.00000 + 6 C 1 0.00000 -0.00000 0.00000 -0.00001 s - 7 C 0 0.02026 -0.14233 + 7 C 0 0.04035 -0.20086 px pz py - 7 C 1 0.00000 -0.00001 0.00001 -0.00000 + 7 C 1 0.00000 0.00000 -0.00000 0.00000 s - 8 C 0 0.06569 0.25629 + 8 C 0 0.04995 -0.22349 px pz py - 8 C 1 0.00000 0.00001 0.00000 -0.00001 + 8 C 1 0.00000 0.00000 0.00000 0.00000 === DISTRIBUTION === 1(Si ) 0.1731 2(Si ) 0.1731 3(Si ) 0.1731 4(Si ) 0.1731 - 5(C ) 0.1481 6(C ) 0.0734 7(C ) 0.0203 8(C ) 0.0657 + 5(C ) 0.2156 6(C ) 0.0016 7(C ) 0.0403 8(C ) 0.0499 == ANGULAR MOMENTUM POPULATIONS === @@ -12827,15 +12911,15 @@ NO ATOM L POPULATION s 3 Si 0 0.15187 -0.38971 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 4 Si 0 0.15188 -0.38971 + 4 Si 0 0.15187 -0.38971 px pz py 4 Si 1 0.00000 -0.00000 0.00000 0.00000 s 5 C 0 0.09813 -0.31325 px pz py - 5 C 1 0.00000 -0.00000 0.00000 0.00000 + 5 C 1 0.00000 0.00000 0.00000 0.00000 s 6 C 0 0.09813 -0.31325 px pz py @@ -12843,11 +12927,11 @@ NO ATOM L POPULATION s 7 C 0 0.09813 -0.31325 px pz py - 7 C 1 0.00000 0.00000 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 0.00000 -0.00000 s 8 C 0 0.09813 -0.31325 px pz py - 8 C 1 0.00000 0.00000 0.00000 -0.00000 + 8 C 1 0.00000 -0.00000 0.00000 0.00000 === DISTRIBUTION === @@ -12860,22 +12944,22 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51188 0.34591 1.16597 - 1 Si DOWN 1.51188 0.34591 1.16597 + 1 Si UP 1.51188 0.34591 1.16598 + 1 Si DOWN 1.51188 0.34591 1.16598 2 Si UP 1.51188 0.34591 1.16598 2 Si DOWN 1.51188 0.34591 1.16598 - 3 Si UP 1.51188 0.34591 1.16597 - 3 Si DOWN 1.51188 0.34591 1.16597 - 4 Si UP 1.51188 0.34590 1.16598 - 4 Si DOWN 1.51188 0.34590 1.16598 + 3 Si UP 1.51188 0.34591 1.16598 + 3 Si DOWN 1.51188 0.34591 1.16598 + 4 Si UP 1.51188 0.34591 1.16598 + 4 Si DOWN 1.51188 0.34591 1.16598 5 C UP 2.48812 0.32873 2.15939 5 C DOWN 2.48812 0.32873 2.15939 6 C UP 2.48812 0.32873 2.15939 @@ -12893,7 +12977,7 @@ NO ATOM SPIN TOTAL s p d f UP 16.87% 83.13% 0.00% 0.00% UP 16.87% 83.13% 0.00% 0.00% TOTAL 16.87% 83.13% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -12902,72 +12986,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -2.773 4.000 1.227 - 2 Si -2.773 4.000 1.227 - 3 Si -2.774 4.000 1.226 - 4 Si -2.771 4.000 1.229 - 5 C -5.226 4.000 -1.226 - 6 C -5.228 4.000 -1.228 - 7 C -5.228 4.000 -1.228 - 8 C -5.228 4.000 -1.228 - Total Q -32.000 32.000 -0.000 - - + 1 Si -2.588 4.000 1.412 + 2 Si -2.588 4.000 1.412 + 3 Si -2.588 4.000 1.412 + 4 Si -2.588 4.000 1.412 + 5 C -5.412 4.000 -1.412 + 6 C -5.412 4.000 -1.412 + 7 C -5.412 4.000 -1.412 + 8 C -5.412 4.000 -1.412 + Total Q -32.000 32.000 0.000 + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -2.606 6.817 -6.984 - 2 Si 4.000 -2.607 6.819 -6.984 - 3 Si 4.000 -2.618 6.838 -6.993 - 4 Si 4.000 -2.584 6.776 -6.964 - 5 C 4.000 0.332 0.190 -5.748 - 6 C 4.000 0.301 0.246 -5.776 - 7 C 4.000 0.312 0.228 -5.767 - 8 C 4.000 0.310 0.231 -5.768 + 1 Si 4.000 2.150 -1.370 -3.368 + 2 Si 4.000 2.150 -1.370 -3.368 + 3 Si 4.000 2.150 -1.370 -3.368 + 4 Si 4.000 2.150 -1.370 -3.368 + 5 C 4.000 1.983 -2.337 -5.059 + 6 C 4.000 1.983 -2.337 -5.059 + 7 C 4.000 1.983 -2.337 -5.059 + 8 C 4.000 1.983 -2.337 -5.059 === Electric Field at Atoms === 1 Si Atomic Electric Field =( 0.00000 0.00000 0.00000 ) - (ion) =( -0.00000 -0.00001 -0.00001 ) - (electronic) =( 0.00000 0.00001 0.00001 ) - 2 Si Atomic Electric Field =( -0.00000 -0.00001 -0.00000 ) - (ion) =( 0.00000 0.00004 0.00000 ) - (electronic) =( -0.00000 -0.00005 -0.00001 ) - 3 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) - (ion) =( -0.00000 0.00001 0.00000 ) - (electronic) =( 0.00000 -0.00001 -0.00000 ) - 4 Si Atomic Electric Field =( -0.00000 0.00001 0.00000 ) - (ion) =( 0.00000 -0.00004 -0.00000 ) - (electronic) =( -0.00000 0.00005 0.00000 ) - 5 C Atomic Electric Field =( 0.00002 -0.00000 -0.00004 ) - (ion) =( -0.00000 -0.00001 -0.00000 ) - (electronic) =( 0.00003 0.00000 -0.00004 ) - 6 C Atomic Electric Field =( 0.00003 0.00001 0.00004 ) - (ion) =( 0.00000 0.00000 -0.00000 ) - (electronic) =( 0.00003 0.00000 0.00005 ) - 7 C Atomic Electric Field =( -0.00003 0.00000 0.00004 ) - (ion) =( 0.00000 -0.00001 0.00000 ) - (electronic) =( -0.00003 0.00001 0.00003 ) - 8 C Atomic Electric Field =( -0.00002 -0.00000 -0.00004 ) - (ion) =( -0.00000 0.00001 0.00000 ) - (electronic) =( -0.00002 -0.00001 -0.00004 ) + (ion) =( -0.00000 -0.00000 -0.00001 ) + (electronic) =( 0.00000 0.00000 0.00001 ) + 2 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 0.00001 ) + (electronic) =( -0.00000 -0.00001 -0.00001 ) + 3 Si Atomic Electric Field =( 0.00000 0.00000 -0.00000 ) + (ion) =( -0.00000 -0.00000 0.00000 ) + (electronic) =( 0.00000 0.00000 -0.00000 ) + 4 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (ion) =( 0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 0.00001 0.00000 ) + 5 C Atomic Electric Field =( -0.00000 -0.00001 -0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00001 -0.00000 ) + 6 C Atomic Electric Field =( 0.00001 0.00001 0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( 0.00001 0.00000 0.00000 ) + 7 C Atomic Electric Field =( -0.00001 0.00001 0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00001 0.00001 0.00000 ) + 8 C Atomic Electric Field =( 0.00000 -0.00001 -0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( 0.00000 -0.00001 0.00000 ) output psi filename:./SiC.stress.movecs @@ -12975,46 +13059,51 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.486141E+00 - main loop : 0.127037E+01 - epilogue : 0.120291E+01 - total : 0.295943E+01 - cputime/step: 0.235254E-01 ( 54 evalulations, 24 linesearches) + prologue : 0.150625E+00 + main loop : 0.447531E+01 + epilogue : 0.158088E+00 + total : 0.478402E+01 + cputime/step: 0.599104E-02 ( 747 evalulations, 112 linesearches) Time spent doing total step percent - total time : 0.296045E+01 0.548232E-01 100.0 % - i/o time : 0.377875E+00 0.699769E-02 12.8 % - FFTs : 0.170536E-01 0.315807E-03 0.6 % - dot products : 0.707694E-01 0.131054E-02 2.4 % - geodesic : 0.123425E+00 0.228564E-02 4.2 % - ffm_dgemm : 0.145250E-01 0.268982E-03 0.5 % - fmf_dgemm : 0.101391E+00 0.187761E-02 3.4 % - m_diagonalize : 0.258586E-02 0.478864E-04 0.1 % - exchange correlation : 0.420260E-01 0.778260E-03 1.4 % - local pseudopotentials : 0.744820E-03 0.137930E-04 0.0 % - non-local pseudopotentials : 0.134790E+00 0.249611E-02 4.6 % - hartree potentials : 0.158663E-02 0.293820E-04 0.1 % - ion-ion interaction : 0.300156E+00 0.555845E-02 10.1 % - structure factors : 0.233877E-01 0.433106E-03 0.8 % - phase factors : 0.181188E-04 0.335534E-06 0.0 % - masking and packing : 0.321729E-01 0.595794E-03 1.1 % - queue fft : 0.166608E+00 0.308534E-02 5.6 % - queue fft (serial) : 0.113781E+00 0.210706E-02 3.8 % - queue fft (message passing): 0.473479E-01 0.876814E-03 1.6 % - - >>> JOB COMPLETED AT Fri May 17 10:59:30 2013 <<< + total time : 0.478612E+01 0.640712E-02 100.0 % + i/o time : 0.144023E+00 0.192802E-03 3.0 % + FFTs : 0.224932E+00 0.301114E-03 4.7 % + dot products : 0.330605E+00 0.442577E-03 6.9 % + geodesic : 0.458851E+00 0.614258E-03 9.6 % + ffm_dgemm : 0.243871E-01 0.326467E-04 0.5 % + fmf_dgemm : 0.113551E+00 0.152009E-03 2.4 % + mmm_dgemm : 0.420585E-02 0.563032E-05 0.1 % + m_diagonalize : 0.895884E-02 0.119931E-04 0.2 % + exchange correlation : 0.209130E+00 0.279960E-03 4.4 % + local pseudopotentials : 0.487894E-03 0.653138E-06 0.0 % + non-local pseudopotentials : 0.280515E+00 0.375522E-03 5.9 % + hartree potentials : 0.126572E-01 0.169441E-04 0.3 % + ion-ion interaction : 0.696642E-01 0.932587E-04 1.5 % + structure factors : 0.400363E-01 0.535961E-04 0.8 % + phase factors : 0.158260E-04 0.211861E-07 0.0 % + masking and packing : 0.779049E+00 0.104290E-02 16.3 % + queue fft : 0.280801E+01 0.375904E-02 58.7 % + queue fft (serial) : 0.604701E+00 0.809506E-03 12.6 % + queue fft (message passing): 0.217065E+01 0.290582E-02 45.4 % + non-local psp FFM : 0.172160E+00 0.230469E-03 3.6 % + non-local psp FMF : 0.636899E-01 0.852609E-04 1.3 % + non-local psp FFM A : 0.130210E-01 0.174311E-04 0.3 % + non-local psp FFM B : 0.129416E+00 0.173248E-03 2.7 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:54 2023 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -38.35682588 -9.1D-05 0.00151 0.00049 0.00342 0.01134 23.5 +@ 4 -38.35682591 -9.1D-05 0.00151 0.00046 0.00342 0.01134 55.1 **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -13025,13 +13114,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:30 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:54 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -13045,18 +13136,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -13072,7 +13156,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -13080,36 +13164,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 8.180 0.000 -0.000 > - a2=< 0.000 8.180 -0.000 > - a3=< -0.000 -0.000 8.180 > + a2=< 0.000 8.180 0.000 > + a3=< -0.000 0.000 8.180 > reciprocal: b1=< 0.768 -0.000 0.000 > - b2=< -0.000 0.768 0.000 > - b3=< 0.000 0.000 0.768 > + b2=< -0.000 0.768 -0.000 > + b3=< 0.000 -0.000 0.768 > lattice: a= 8.180 b= 8.180 c= 8.180 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 547.2 - density cutoff= 18.757 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.757 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.60 and 8 - madelung= 1.76011888 + density cutoff= 18.757 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.757 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.60 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.07416300) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -13120,124 +13204,130 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:31 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:54 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835683129E+02 -0.36733E-08 0.14276E-06 - 20 -0.3835683129E+02 -0.69355E-09 0.37739E-10 + 10 -0.3835683123E+02 -0.35527E-14 0.16934E-06 + 20 -0.3835683129E+02 -0.35984E-09 0.97560E-08 + - 10 steepest descent iterations performed + 30 -0.3835683130E+02 -0.11845E-10 0.33676E-09 + 40 -0.3835683130E+02 -0.61267E-10 0.11587E-09 + - 10 steepest descent iterations performed + 50 -0.3835683130E+02 -0.17764E-14 0.48449E-10 + 60 -0.3835683130E+02 -0.24922E-10 0.15881E-09 + - 10 steepest descent iterations performed + 70 -0.3835683130E+02 0.00000E+00 0.34980E-11 + 80 -0.3835683130E+02 -0.23110E-11 0.23529E-10 + - 10 steepest descent iterations performed + 90 -0.3835683130E+02 -0.83489E-12 0.35376E-13 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:31 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:51:57 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835683129E+02 ( -0.47946E+01/ion) - total orbital energy: 0.5036660102E+01 ( 0.31479E+00/electron) - hartree energy : 0.5028466872E+01 ( 0.31428E+00/electron) - exc-corr energy : -0.1231761934E+02 ( -0.76985E+00/electron) - ion-ion energy : -0.4214861401E+02 ( -0.52686E+01/ion) + total energy : -0.3835683130E+02 ( -0.47946E+01/ion) + total orbital energy: 0.5036667264E+01 ( 0.31479E+00/electron) + hartree energy : 0.5028466069E+01 ( 0.31428E+00/electron) + exc-corr energy : -0.1231762048E+02 ( -0.76985E+00/electron) + ion-ion energy : -0.4214862234E+02 ( -0.52686E+01/ion) - kinetic (planewave) : 0.2430132922E+02 ( 0.15188E+01/electron) - V_local (planewave) : -0.1581553830E+02 ( -0.98847E+00/electron) - V_nl (planewave) : 0.2595144262E+01 ( 0.16220E+00/electron) - V_Coul (planewave) : 0.1005693374E+02 ( 0.62856E+00/electron) - V_xc. (planewave) : -0.1610120883E+02 ( -0.10063E+01/electron) - Virial Coefficient : -0.7927413741E+00 + kinetic (planewave) : 0.2430133598E+02 ( 0.15188E+01/electron) + V_local (planewave) : -0.1581553662E+02 ( -0.98847E+00/electron) + V_nl (planewave) : 0.2595146082E+01 ( 0.16220E+00/electron) + V_Coul (planewave) : 0.1005693214E+02 ( 0.62856E+00/electron) + V_xc. (planewave) : -0.1610121032E+02 ( -0.10063E+01/electron) + Virial Coefficient : -0.7927411370E+00 orbital energies: - 0.3683197E+00 ( 10.023eV) - 0.3683197E+00 ( 10.023eV) - 0.3683196E+00 ( 10.023eV) + 0.3683200E+00 ( 10.023eV) + 0.3683200E+00 ( 10.023eV) + 0.3683200E+00 ( 10.023eV) 0.2434546E+00 ( 6.625eV) - 0.2434544E+00 ( 6.625eV) + 0.2434545E+00 ( 6.625eV) + 0.2434543E+00 ( 6.625eV) + 0.2434543E+00 ( 6.625eV) 0.2434541E+00 ( 6.625eV) - 0.2434540E+00 ( 6.625eV) - 0.2434537E+00 ( 6.625eV) - 0.2434536E+00 ( 6.625eV) - 0.6804172E-01 ( 1.852eV) - 0.6804167E-01 ( 1.852eV) - 0.6804165E-01 ( 1.852eV) - -0.1351634E-01 ( -0.368eV) - -0.1351634E-01 ( -0.368eV) - -0.1351634E-01 ( -0.368eV) - -0.2109295E+00 ( -5.740eV) + 0.2434541E+00 ( 6.625eV) + 0.6804183E-01 ( 1.852eV) + 0.6804182E-01 ( 1.852eV) + 0.6804181E-01 ( 1.852eV) + -0.1351609E-01 ( -0.368eV) + -0.1351610E-01 ( -0.368eV) + -0.1351611E-01 ( -0.368eV) + -0.2109294E+00 ( -5.740eV) - Total PSPW energy : -0.3835683129E+02 + Total PSPW energy : -0.3835683130E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( 0.0000, 0.0000, -0.0000 ) -spin down ( 0.0000, 0.0000, -0.0000 ) - total ( 0.0000, 0.0000, -0.0000 ) -ionic ( -1.0224, -1.0224, 1.0224 ) -crystal ( 0.0000, 0.0000, -0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, -0.0000 ) au -|mu| = 0.0000 au, 0.0001 Debye +spin up ( 0.0000, -0.0000, 0.0000 ) +spin down ( 0.0000, -0.0000, 0.0000 ) + total ( 0.0000, -0.0000, 0.0000 ) +ionic ( 0.0000, -0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( -32.7180, -32.7180, 32.7180 ) au -|mu| = 56.6693 au, 144.0307 Debye - atomic orbitals are not correctly formatted:Si.aorb - +mu = ( -0.0000, -0.0000, -0.0000 ) au +|mu| = 0.0000 au, 0.0001 Debye + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:51 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si -2.164205 -2.164204 2.164205 -Si 0.000000 0.000000 2.164204 -Si 0.000000 -2.164204 -0.000000 -Si -2.164205 0.000001 -0.000000 -C -1.082105 -1.082103 -1.082099 -C 1.082099 1.082104 -1.082108 -C 1.082106 -1.082103 1.082099 -C -1.082100 1.082105 1.082107 + + 8 + +Si 2.164203 -2.164204 2.164200 +Si 0.000001 0.000002 -2.164200 +Si -0.000000 2.164204 0.000002 +Si -2.164204 -0.000002 -0.000001 +C -1.082103 -1.082107 -1.082104 +C 1.082107 1.082106 -1.082099 +C 1.082098 -1.082097 1.082103 +C -1.082101 1.082098 1.082102 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -13255,35 +13345,35 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01320 -0.08336 -0.06902 0.03853 + 1 Si 1 0.01320 0.08318 -0.01694 0.07742 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01320 -0.08337 -0.06902 0.03854 + 2 Si 1 0.01320 0.08316 -0.01694 0.07741 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01320 -0.08337 -0.06901 0.03853 + 3 Si 1 0.01320 0.08316 -0.01694 0.07742 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01320 -0.08336 -0.06902 0.03854 + 4 Si 1 0.01320 0.08318 -0.01694 0.07741 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23680 0.35312 0.29234 -0.16323 + 5 C 1 0.23680 -0.35230 0.07175 -0.32793 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23680 0.35312 0.29234 -0.16323 + 6 C 1 0.23680 -0.35230 0.07175 -0.32793 s 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23680 0.35312 0.29235 -0.16323 + 7 C 1 0.23680 -0.35230 0.07175 -0.32793 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23680 0.35312 0.29235 -0.16323 + 8 C 1 0.23680 -0.35230 0.07175 -0.32793 === DISTRIBUTION === @@ -13305,37 +13395,37 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01320 -0.00594 0.06130 0.09697 + 1 Si 1 0.01320 0.01420 -0.10722 -0.03872 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.01320 -0.00592 0.06130 0.09698 + 2 Si 1 0.01320 0.01421 -0.10722 -0.03872 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01320 -0.00592 0.06131 0.09697 + 3 Si 1 0.01320 0.01421 -0.10722 -0.03872 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01320 -0.00593 0.06131 0.09698 + 4 Si 1 0.01320 0.01420 -0.10722 -0.03872 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23680 0.02512 -0.25969 -0.41077 + 5 C 1 0.23680 -0.06017 0.45418 0.16402 s 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23680 0.02511 -0.25969 -0.41077 + 6 C 1 0.23680 -0.06017 0.45418 0.16402 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23680 0.02511 -0.25968 -0.41077 + 7 C 1 0.23680 -0.06017 0.45418 0.16402 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23680 0.02512 -0.25968 -0.41077 + 8 C 1 0.23680 -0.06017 0.45418 0.16402 === DISTRIBUTION === @@ -13357,37 +13447,37 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01320 -0.07883 0.06837 -0.04805 + 1 Si 1 0.01320 0.07796 0.03760 -0.07553 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01320 -0.07882 0.06838 -0.04805 + 2 Si 1 0.01320 0.07797 0.03760 -0.07553 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01320 -0.07882 0.06839 -0.04805 + 3 Si 1 0.01320 0.07797 0.03761 -0.07552 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01320 -0.07883 0.06839 -0.04805 + 4 Si 1 0.01320 0.07796 0.03761 -0.07554 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23680 0.33388 -0.28965 0.20353 + 5 C 1 0.23680 -0.33025 -0.15929 0.31994 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23680 0.33389 -0.28965 0.20353 + 6 C 1 0.23680 -0.33025 -0.15929 0.31994 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23680 0.33389 -0.28966 0.20352 + 7 C 1 0.23680 -0.33025 -0.15930 0.31994 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.23680 0.33388 -0.28966 0.20353 + 8 C 1 0.23680 -0.33025 -0.15929 0.31994 === DISTRIBUTION === @@ -13411,41 +13501,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.09789 0.25612 0.17961 0.00572 + 1 Si 1 0.15566 -0.27525 -0.10132 0.26387 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.06650 0.18357 -0.17961 -0.02324 + 2 Si 1 0.05002 0.12765 0.10132 0.15316 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.10391 -0.18357 0.26491 -0.00572 + 3 Si 1 0.09282 -0.12765 0.08306 -0.26387 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.13632 -0.25612 -0.26491 0.02324 + 4 Si 1 0.10612 0.27525 -0.08306 -0.15316 s - 5 C 0 0.00000 -0.00000 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.11707 -0.25898 -0.06157 -0.21495 + 5 C 1 0.13045 -0.24186 0.17722 0.20136 s 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18372 0.28024 0.06157 -0.31843 + 6 C 1 0.10161 -0.26401 -0.17722 -0.02231 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.12544 -0.28024 -0.02644 0.21495 + 7 C 1 0.20729 0.26401 0.31152 -0.20136 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.16917 0.25898 0.02644 0.31843 + 8 C 1 0.15604 0.24186 -0.31152 0.02231 === DISTRIBUTION === - 1(Si ) 0.0979 2(Si ) 0.0665 3(Si ) 0.1039 4(Si ) 0.1363 - 5(C ) 0.1171 6(C ) 0.1837 7(C ) 0.1254 8(C ) 0.1692 + 1(Si ) 0.1557 2(Si ) 0.0500 3(Si ) 0.0928 4(Si ) 0.1061 + 5(C ) 0.1305 6(C ) 0.1016 7(C ) 0.2073 8(C ) 0.1560 == ANGULAR MOMENTUM POPULATIONS === @@ -13461,43 +13551,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.08939 -0.17230 0.24400 -0.01305 + 1 Si 1 0.05197 -0.13865 0.11682 0.13819 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.13580 0.27339 -0.24400 -0.03900 + 2 Si 1 0.15260 -0.30609 -0.11682 -0.21274 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.11156 -0.27339 -0.19143 0.01305 + 3 Si 1 0.12418 0.30609 0.10673 -0.13819 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.06786 0.17230 0.19144 0.03900 + 4 Si 1 0.07587 0.13865 -0.10673 0.21274 s - 5 C 0 0.00000 -0.00000 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.17071 -0.00031 0.25458 -0.32542 + 5 C 1 0.17651 -0.09037 -0.31441 0.26362 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.10996 0.06346 -0.25458 0.20279 + 6 C 1 0.20765 0.18081 0.31441 0.27587 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.19176 -0.06345 0.28607 0.32542 + 7 C 1 0.11457 -0.18081 0.11129 -0.26362 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.12296 0.00031 -0.28607 -0.20279 + 8 C 1 0.09665 0.09037 -0.11129 -0.27587 === DISTRIBUTION === - 1(Si ) 0.0894 2(Si ) 0.1358 3(Si ) 0.1116 4(Si ) 0.0679 - 5(C ) 0.1707 6(C ) 0.1100 7(C ) 0.1918 8(C ) 0.1230 + 1(Si ) 0.0520 2(Si ) 0.1526 3(Si ) 0.1242 4(Si ) 0.0759 + 5(C ) 0.1765 6(C ) 0.2076 7(C ) 0.1146 8(C ) 0.0967 == ANGULAR MOMENTUM POPULATIONS === @@ -13513,43 +13603,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.00562 0.00390 0.07408 0.01097 + 1 Si 1 0.13467 0.05134 -0.35323 0.08521 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.20206 -0.00715 -0.07408 0.44331 + 2 Si 1 0.18105 0.00803 0.35323 -0.23710 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.00028 0.00715 -0.01038 -0.01097 + 3 Si 1 0.01868 -0.00803 -0.10658 -0.08521 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.19665 -0.00390 0.01038 -0.44331 + 4 Si 1 0.07021 -0.05134 0.10658 0.23710 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.16642 -0.31417 0.25553 -0.04925 + 5 C 1 0.19973 0.37101 -0.22176 0.11359 s - 6 C 0 0.00000 -0.00000 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.12424 -0.23689 -0.25553 0.05320 + 6 C 1 0.11851 -0.18676 0.22176 -0.18561 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.13087 0.23689 -0.26893 0.04925 + 7 C 1 0.07642 0.18676 0.16922 -0.11359 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.17386 0.31417 0.26893 -0.05320 + 8 C 1 0.20073 -0.37101 -0.16922 0.18561 === DISTRIBUTION === - 1(Si ) 0.0056 2(Si ) 0.2021 3(Si ) 0.0003 4(Si ) 0.1966 - 5(C ) 0.1664 6(C ) 0.1242 7(C ) 0.1309 8(C ) 0.1739 + 1(Si ) 0.1347 2(Si ) 0.1810 3(Si ) 0.0187 4(Si ) 0.0702 + 5(C ) 0.1997 6(C ) 0.1185 7(C ) 0.0764 8(C ) 0.2007 == ANGULAR MOMENTUM POPULATIONS === @@ -13567,41 +13657,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.19878 -0.03954 -0.02443 -0.44342 + 1 Si 1 0.02723 -0.07813 0.11075 0.09414 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.00115 0.01633 0.02443 0.01694 + 2 Si 1 0.01602 -0.04940 -0.11075 0.03631 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.19986 -0.01632 0.05454 0.44342 + 3 Si 1 0.18262 0.04940 -0.41390 -0.09414 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.00482 0.03954 -0.05454 -0.01694 + 4 Si 1 0.17874 0.07813 0.41390 -0.03631 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.15967 0.24041 0.31310 0.06198 + 5 C 1 0.06930 0.10475 -0.01765 -0.24086 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.17587 0.27693 -0.31310 -0.03382 + 6 C 1 0.22595 -0.26299 0.01765 0.39557 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.14072 -0.27693 -0.24533 -0.06198 + 7 C 1 0.12994 0.26299 0.05250 0.24086 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.11913 -0.24041 0.24533 0.03382 + 8 C 1 0.17020 -0.10476 -0.05250 -0.39557 === DISTRIBUTION === - 1(Si ) 0.1988 2(Si ) 0.0012 3(Si ) 0.1999 4(Si ) 0.0048 - 5(C ) 0.1597 6(C ) 0.1759 7(C ) 0.1407 8(C ) 0.1191 + 1(Si ) 0.0272 2(Si ) 0.0160 3(Si ) 0.1826 4(Si ) 0.1787 + 5(C ) 0.0693 6(C ) 0.2259 7(C ) 0.1299 8(C ) 0.1702 == ANGULAR MOMENTUM POPULATIONS === @@ -13619,41 +13709,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.10437 0.21858 0.22787 -0.06828 + 1 Si 1 0.09396 -0.12652 -0.20022 -0.19459 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.10457 -0.22460 -0.22787 -0.04692 + 2 Si 1 0.14779 -0.25735 0.20022 0.20365 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.10040 0.22460 -0.21283 0.06828 + 3 Si 1 0.10474 0.25734 -0.02537 0.19459 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.09527 -0.21858 0.21283 0.04692 + 4 Si 1 0.05812 0.12652 0.02537 -0.20365 s - 5 C 0 0.00000 -0.00000 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.13865 0.06075 -0.25584 -0.26364 + 5 C 1 0.15840 0.13133 0.16220 0.33888 s - 6 C 0 0.00000 -0.00000 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.14511 0.07900 0.25584 0.27095 + 6 C 1 0.06263 -0.14232 -0.16220 0.12677 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.15514 -0.07900 -0.28176 0.26364 + 7 C 1 0.23807 0.14232 -0.32089 -0.33888 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.15649 -0.06075 0.28176 -0.27095 + 8 C 1 0.13629 -0.13133 0.32089 -0.12677 === DISTRIBUTION === - 1(Si ) 0.1044 2(Si ) 0.1046 3(Si ) 0.1004 4(Si ) 0.0953 - 5(C ) 0.1387 6(C ) 0.1451 7(C ) 0.1551 8(C ) 0.1565 + 1(Si ) 0.0940 2(Si ) 0.1478 3(Si ) 0.1047 4(Si ) 0.0581 + 5(C ) 0.1584 6(C ) 0.0626 7(C ) 0.2381 8(C ) 0.1363 == ANGULAR MOMENTUM POPULATIONS === @@ -13669,43 +13759,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.11087 -0.24014 0.22913 0.02650 + 1 Si 1 0.14344 0.28735 -0.03562 0.24412 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.09683 -0.20761 -0.22913 -0.03510 + 2 Si 1 0.05944 -0.15359 0.03562 0.18596 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.09091 0.20761 0.21703 -0.02650 + 3 Si 1 0.08388 0.15359 0.02639 -0.24412 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.10600 0.24013 -0.21703 0.03510 + 4 Si 1 0.11785 -0.28735 -0.02639 -0.18596 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.14056 -0.26539 -0.01764 0.26423 + 5 C 1 0.15869 -0.25526 -0.30272 -0.04351 s - 6 C 0 0.00000 -0.00000 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.15418 0.27583 0.01764 0.27891 + 6 C 1 0.17674 -0.26646 0.30272 -0.11875 s - 7 C 0 0.00000 -0.00000 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.14916 -0.27583 0.05709 -0.26423 + 7 C 1 0.12680 0.26646 -0.23217 0.04351 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.15148 0.26539 -0.05709 -0.27891 + 8 C 1 0.13316 0.25526 0.23217 0.11875 === DISTRIBUTION === - 1(Si ) 0.1109 2(Si ) 0.0968 3(Si ) 0.0909 4(Si ) 0.1060 - 5(C ) 0.1406 6(C ) 0.1542 7(C ) 0.1492 8(C ) 0.1515 + 1(Si ) 0.1434 2(Si ) 0.0594 3(Si ) 0.0839 4(Si ) 0.1179 + 5(C ) 0.1587 6(C ) 0.1767 7(C ) 0.1268 8(C ) 0.1332 == ANGULAR MOMENTUM POPULATIONS === @@ -13721,42 +13811,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.18979 -0.43565 + 1 Si 0 0.05147 -0.22687 px pz py 1 Si 1 0.00000 0.00000 0.00000 0.00000 s - 2 Si 0 0.01950 0.13964 + 2 Si 0 0.02615 0.16172 px pz py - 2 Si 1 0.00000 -0.00000 0.00000 -0.00000 + 2 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s - 3 Si 0 0.04009 0.20023 + 3 Si 0 0.10995 0.33158 px pz py - 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 + 3 Si 1 0.00000 -0.00000 0.00000 0.00000 s - 4 Si 0 0.00917 0.09577 + 4 Si 0 0.07099 -0.26644 px pz py - 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 4 Si 1 0.00000 -0.00000 0.00000 0.00000 s 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18536 -0.28777 -0.25063 -0.19933 + 5 C 1 0.18536 -0.41768 -0.05516 0.08866 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18536 0.28777 -0.25063 0.19933 + 6 C 1 0.18536 0.41768 -0.05515 -0.08866 s - 7 C 0 0.00000 -0.00000 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18536 0.28777 0.25063 -0.19933 + 7 C 1 0.18536 0.41768 0.05515 0.08866 s 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18536 -0.28777 0.25063 0.19933 + 8 C 1 0.18536 -0.41768 0.05515 -0.08866 === DISTRIBUTION === - 1(Si ) 0.1898 2(Si ) 0.0195 3(Si ) 0.0401 4(Si ) 0.0092 + 1(Si ) 0.0515 2(Si ) 0.0262 3(Si ) 0.1099 4(Si ) 0.0710 5(C ) 0.1854 6(C ) 0.1854 7(C ) 0.1854 8(C ) 0.1854 @@ -13773,42 +13863,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00207 -0.04544 + 1 Si 0 0.09769 -0.31255 px pz py - 1 Si 1 0.00000 -0.00000 0.00000 -0.00001 + 1 Si 1 0.00000 0.00000 -0.00000 -0.00000 s - 2 Si 0 0.11162 0.33410 + 2 Si 0 0.08245 0.28715 px pz py - 2 Si 1 0.00000 0.00000 0.00000 0.00000 + 2 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 3 Si 0 0.13801 -0.37150 + 3 Si 0 0.03419 -0.18490 px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 4 Si 0 0.00686 0.08284 + 4 Si 0 0.04423 0.21031 px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 0.00001 + 4 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18536 0.03166 0.24440 -0.35302 + 5 C 1 0.18536 -0.08657 -0.02151 -0.42119 s 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18536 -0.03166 0.24440 0.35302 + 6 C 1 0.18536 0.08657 -0.02151 0.42119 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18536 -0.03166 -0.24440 -0.35302 + 7 C 1 0.18536 0.08657 0.02151 -0.42119 s - 8 C 0 0.00000 -0.00000 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18536 0.03166 -0.24440 0.35302 + 8 C 1 0.18536 -0.08657 0.02151 0.42119 === DISTRIBUTION === - 1(Si ) 0.0021 2(Si ) 0.1116 3(Si ) 0.1380 4(Si ) 0.0069 + 1(Si ) 0.0977 2(Si ) 0.0825 3(Si ) 0.0342 4(Si ) 0.0442 5(C ) 0.1854 6(C ) 0.1854 7(C ) 0.1854 8(C ) 0.1854 @@ -13825,42 +13915,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00206 -0.04541 + 1 Si 0 0.04476 0.21158 px pz py - 1 Si 1 0.00000 0.00000 -0.00000 0.00001 + 1 Si 1 0.00000 0.00000 -0.00000 0.00000 s - 2 Si 0 0.06280 -0.25059 + 2 Si 0 0.08531 0.29208 px pz py - 2 Si 1 0.00000 -0.00000 -0.00000 -0.00001 + 2 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 3 Si 0 0.01582 -0.12576 + 3 Si 0 0.04978 -0.22312 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00001 + 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 4 Si 0 0.17788 0.42176 + 4 Si 0 0.07870 -0.28054 px pz py - 4 Si 1 0.00000 0.00000 0.00000 -0.00001 + 4 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18536 0.31866 -0.25062 -0.14493 + 5 C 1 0.18536 -0.05839 0.42644 -0.00978 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18536 -0.31866 -0.25062 0.14493 + 6 C 1 0.18536 0.05839 0.42644 0.00978 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18536 -0.31866 0.25062 -0.14493 + 7 C 1 0.18536 0.05839 -0.42644 -0.00978 s - 8 C 0 0.00000 0.00000 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18536 0.31866 0.25062 0.14493 + 8 C 1 0.18536 -0.05839 -0.42644 0.00978 === DISTRIBUTION === - 1(Si ) 0.0021 2(Si ) 0.0628 3(Si ) 0.0158 4(Si ) 0.1779 + 1(Si ) 0.0448 2(Si ) 0.0853 3(Si ) 0.0498 4(Si ) 0.0787 5(C ) 0.1854 6(C ) 0.1854 7(C ) 0.1854 8(C ) 0.1854 @@ -13879,41 +13969,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17316 0.35634 -0.21459 0.01148 + 1 Si 1 0.17316 0.34694 -0.22379 0.05204 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17316 -0.35634 -0.21459 -0.01148 + 2 Si 1 0.17316 -0.34694 -0.22379 -0.05204 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17316 -0.35634 0.21459 0.01148 + 3 Si 1 0.17316 -0.34694 0.22379 0.05204 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17316 0.35634 0.21459 -0.01148 + 4 Si 1 0.17316 0.34694 0.22379 -0.05204 s - 5 C 0 0.01042 -0.10207 + 5 C 0 0.01362 -0.11670 px pz py - 5 C 1 0.00000 0.00000 0.00000 -0.00000 + 5 C 1 0.00000 0.00000 -0.00000 0.00000 s - 6 C 0 0.15053 0.38798 + 6 C 0 0.17211 0.41486 px pz py - 6 C 1 0.00000 0.00000 -0.00000 0.00000 + 6 C 1 0.00000 0.00000 0.00000 0.00000 s - 7 C 0 0.00753 0.08678 + 7 C 0 0.00224 0.04737 px pz py - 7 C 1 0.00000 0.00000 0.00000 -0.00000 + 7 C 1 0.00000 -0.00000 0.00000 0.00000 s - 8 C 0 0.13890 -0.37269 + 8 C 0 0.11939 -0.34553 px pz py - 8 C 1 0.00000 -0.00000 -0.00000 -0.00000 + 8 C 1 0.00000 0.00000 0.00000 0.00000 === DISTRIBUTION === 1(Si ) 0.1732 2(Si ) 0.1732 3(Si ) 0.1732 4(Si ) 0.1732 - 5(C ) 0.0104 6(C ) 0.1505 7(C ) 0.0075 8(C ) 0.1389 + 5(C ) 0.0136 6(C ) 0.1721 7(C ) 0.0022 8(C ) 0.1194 == ANGULAR MOMENTUM POPULATIONS === @@ -13929,35 +14019,35 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17316 0.20867 0.34021 -0.11776 + 1 Si 1 0.17316 -0.11276 -0.08373 0.39170 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17316 -0.20867 0.34021 0.11776 + 2 Si 1 0.17316 0.11276 -0.08373 -0.39170 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17316 -0.20868 -0.34021 -0.11776 + 3 Si 1 0.17316 0.11276 0.08373 0.39170 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17316 0.20868 -0.34021 0.11776 + 4 Si 1 0.17316 -0.11276 0.08373 -0.39170 s - 5 C 0 0.08248 -0.28720 + 5 C 0 0.01691 -0.13004 px pz py 5 C 1 0.00000 0.00000 -0.00000 0.00000 s - 6 C 0 0.02758 -0.16607 + 6 C 0 0.05837 0.24160 px pz py - 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 + 6 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 7 C 0 0.19722 0.44410 + 7 C 0 0.15353 -0.39183 px pz py - 7 C 1 0.00000 -0.00000 0.00000 -0.00000 + 7 C 1 0.00000 0.00000 0.00000 -0.00000 s - 8 C 0 0.00008 0.00918 + 8 C 0 0.07856 0.28028 px pz py 8 C 1 0.00000 0.00000 0.00000 -0.00000 @@ -13965,7 +14055,7 @@ NO ATOM L POPULATION === DISTRIBUTION === 1(Si ) 0.1732 2(Si ) 0.1732 3(Si ) 0.1732 4(Si ) 0.1732 - 5(C ) 0.0825 6(C ) 0.0276 7(C ) 0.1972 8(C ) 0.0001 + 5(C ) 0.0169 6(C ) 0.0584 7(C ) 0.1535 8(C ) 0.0786 == ANGULAR MOMENTUM POPULATIONS === @@ -13981,43 +14071,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17316 0.05135 0.10660 0.39895 + 1 Si 1 0.17316 -0.20019 -0.34068 -0.13045 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17316 -0.05135 0.10660 -0.39895 + 2 Si 1 0.17316 0.20019 -0.34068 0.13046 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17316 -0.05135 -0.10660 0.39895 + 3 Si 1 0.17316 0.20019 0.34068 -0.13046 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17316 0.05135 -0.10660 -0.39895 + 4 Si 1 0.17316 -0.20019 0.34068 0.13046 s - 5 C 0 0.13763 -0.37098 + 5 C 0 0.20000 0.44721 px pz py - 5 C 1 0.00000 -0.00000 0.00001 0.00000 + 5 C 1 0.00000 -0.00000 -0.00000 -0.00000 s - 6 C 0 0.05242 0.22896 + 6 C 0 0.00004 0.00669 px pz py - 6 C 1 0.00000 0.00000 0.00001 0.00000 + 6 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 7 C 0 0.02577 -0.16054 + 7 C 0 0.07475 -0.27340 px pz py - 7 C 1 0.00000 0.00000 -0.00001 0.00000 + 7 C 1 0.00000 0.00000 -0.00000 0.00000 s - 8 C 0 0.09155 0.30257 + 8 C 0 0.03258 -0.18050 px pz py - 8 C 1 0.00000 -0.00000 -0.00001 0.00000 + 8 C 1 0.00000 0.00000 0.00000 -0.00000 === DISTRIBUTION === 1(Si ) 0.1732 2(Si ) 0.1732 3(Si ) 0.1732 4(Si ) 0.1732 - 5(C ) 0.1376 6(C ) 0.0524 7(C ) 0.0258 8(C ) 0.0915 + 5(C ) 0.2000 6(C ) 0.0000 7(C ) 0.0747 8(C ) 0.0326 == ANGULAR MOMENTUM POPULATIONS === @@ -14035,23 +14125,23 @@ NO ATOM L POPULATION s 1 Si 0 0.15188 -0.38971 px pz py - 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + 1 Si 1 0.00000 0.00000 0.00000 0.00000 s 2 Si 0 0.15188 -0.38971 px pz py - 2 Si 1 0.00000 0.00000 0.00000 0.00000 + 2 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s 3 Si 0 0.15188 -0.38971 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 s 4 Si 0 0.15188 -0.38971 px pz py - 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 + 4 Si 1 0.00000 -0.00000 0.00000 0.00000 s 5 C 0 0.09812 -0.31325 px pz py - 5 C 1 0.00000 -0.00000 0.00000 0.00000 + 5 C 1 0.00000 0.00000 0.00000 0.00000 s 6 C 0 0.09812 -0.31325 px pz py @@ -14059,11 +14149,11 @@ NO ATOM L POPULATION s 7 C 0 0.09812 -0.31325 px pz py - 7 C 1 0.00000 0.00000 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 0.00000 -0.00000 s 8 C 0 0.09812 -0.31325 px pz py - 8 C 1 0.00000 0.00000 0.00000 -0.00000 + 8 C 1 0.00000 -0.00000 0.00000 0.00000 === DISTRIBUTION === @@ -14076,22 +14166,22 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f 1 Si UP 1.51178 0.34580 1.16598 1 Si DOWN 1.51178 0.34580 1.16598 - 2 Si UP 1.51178 0.34580 1.16599 - 2 Si DOWN 1.51178 0.34580 1.16599 + 2 Si UP 1.51178 0.34580 1.16598 + 2 Si DOWN 1.51178 0.34580 1.16598 3 Si UP 1.51178 0.34580 1.16598 3 Si DOWN 1.51178 0.34580 1.16598 - 4 Si UP 1.51179 0.34580 1.16599 - 4 Si DOWN 1.51179 0.34580 1.16599 + 4 Si UP 1.51178 0.34580 1.16598 + 4 Si DOWN 1.51178 0.34580 1.16598 5 C UP 2.48822 0.32865 2.15957 5 C DOWN 2.48822 0.32865 2.15957 6 C UP 2.48822 0.32865 2.15957 @@ -14109,7 +14199,7 @@ NO ATOM SPIN TOTAL s p d f UP 16.86% 83.14% 0.00% 0.00% UP 16.86% 83.14% 0.00% 0.00% TOTAL 16.86% 83.14% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -14118,72 +14208,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -4.399 4.000 -0.399 - 2 Si -4.282 4.000 -0.282 - 3 Si -4.486 4.000 -0.486 - 4 Si -4.173 4.000 -0.173 - 5 C -3.702 4.000 0.298 - 6 C -3.658 4.000 0.342 - 7 C -3.640 4.000 0.360 - 8 C -3.651 4.000 0.349 - Total Q -31.991 32.000 0.009 - - + 1 Si -2.587 4.000 1.413 + 2 Si -2.587 4.000 1.413 + 3 Si -2.587 4.000 1.413 + 4 Si -2.587 4.000 1.413 + 5 C -5.413 4.000 -1.413 + 6 C -5.413 4.000 -1.413 + 7 C -5.413 4.000 -1.413 + 8 C -5.413 4.000 -1.413 + Total Q -32.000 32.000 -0.000 + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -16.013 31.328 -19.714 - 2 Si 4.000 -14.217 28.165 -18.230 - 3 Si 4.000 -17.376 33.820 -20.930 - 4 Si 4.000 -12.278 24.652 -16.547 - 5 C 4.000 11.713 -20.752 5.337 - 6 C 4.000 11.675 -20.813 5.479 - 7 C 4.000 12.218 -21.809 5.951 - 8 C 4.000 11.879 -21.180 5.649 + 1 Si 4.000 2.150 -1.370 -3.367 + 2 Si 4.000 2.150 -1.370 -3.367 + 3 Si 4.000 2.150 -1.370 -3.367 + 4 Si 4.000 2.150 -1.370 -3.367 + 5 C 4.000 1.983 -2.337 -5.059 + 6 C 4.000 1.983 -2.337 -5.059 + 7 C 4.000 1.983 -2.337 -5.059 + 8 C 4.000 1.983 -2.337 -5.059 === Electric Field at Atoms === 1 Si Atomic Electric Field =( 0.00000 0.00000 0.00000 ) - (ion) =( 0.00000 0.00000 0.00000 ) - (electronic) =( -0.00000 -0.00000 -0.00000 ) - 2 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) (ion) =( -0.00000 -0.00000 -0.00000 ) (electronic) =( 0.00000 0.00000 0.00000 ) - 3 Si Atomic Electric Field =( 0.00000 -0.00000 0.00000 ) + 2 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) + 3 Si Atomic Electric Field =( 0.00000 0.00000 -0.00000 ) + (ion) =( 0.00000 -0.00000 0.00000 ) + (electronic) =( 0.00000 0.00000 -0.00000 ) + 4 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) (ion) =( 0.00000 -0.00000 -0.00000 ) (electronic) =( -0.00000 0.00000 0.00000 ) - 4 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) - (ion) =( -0.00000 0.00000 -0.00000 ) - (electronic) =( -0.00000 -0.00000 0.00000 ) - 5 C Atomic Electric Field =( 0.00000 -0.00001 -0.00001 ) - (ion) =( 0.00000 0.00000 -0.00000 ) - (electronic) =( -0.00000 -0.00001 -0.00001 ) - 6 C Atomic Electric Field =( 0.00000 0.00001 -0.00000 ) - (ion) =( 0.00000 -0.00000 0.00000 ) - (electronic) =( 0.00000 0.00001 -0.00000 ) - 7 C Atomic Electric Field =( -0.00000 -0.00000 0.00001 ) - (ion) =( -0.00000 0.00000 0.00000 ) - (electronic) =( 0.00000 -0.00001 0.00001 ) - 8 C Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + 5 C Atomic Electric Field =( -0.00000 0.00000 0.00000 ) (ion) =( -0.00000 -0.00000 -0.00000 ) - (electronic) =( -0.00000 0.00001 0.00000 ) + (electronic) =( 0.00000 0.00000 0.00000 ) + 6 C Atomic Electric Field =( -0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00000 -0.00000 ) + 7 C Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( 0.00000 -0.00000 0.00000 ) + 8 C Atomic Electric Field =( -0.00000 0.00000 -0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00000 0.00000 0.00000 ) output psi filename:./SiC.stress.movecs @@ -14191,90 +14281,95 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.476817E+00 - main loop : 0.380452E+00 - epilogue : 0.298119E+00 - total : 0.115539E+01 - cputime/step: 0.126817E-01 ( 30 evalulations, 13 linesearches) + prologue : 0.133163E+00 + main loop : 0.334225E+01 + epilogue : 0.158304E+00 + total : 0.363372E+01 + cputime/step: 0.579246E-02 ( 577 evalulations, 82 linesearches) Time spent doing total step percent - total time : 0.115619E+01 0.385396E-01 100.0 % - i/o time : 0.369947E+00 0.123316E-01 32.0 % - FFTs : 0.960348E-02 0.320116E-03 0.8 % - dot products : 0.361597E-01 0.120532E-02 3.1 % - geodesic : 0.674734E-01 0.224911E-02 5.8 % - ffm_dgemm : 0.827197E-02 0.275732E-03 0.7 % - fmf_dgemm : 0.541631E-01 0.180544E-02 4.7 % - m_diagonalize : 0.165771E-02 0.552570E-04 0.1 % - exchange correlation : 0.231018E-01 0.770060E-03 2.0 % - local pseudopotentials : 0.941753E-04 0.313918E-05 0.0 % - non-local pseudopotentials : 0.661840E-01 0.220613E-02 5.7 % - hartree potentials : 0.927660E-03 0.309220E-04 0.1 % - ion-ion interaction : 0.991700E-01 0.330567E-02 8.6 % - structure factors : 0.240371E-01 0.801237E-03 2.1 % - phase factors : 0.178804E-04 0.596013E-06 0.0 % - masking and packing : 0.257591E-01 0.858637E-03 2.2 % - queue fft : 0.951537E-01 0.317179E-02 8.2 % - queue fft (serial) : 0.647054E-01 0.215685E-02 5.6 % - queue fft (message passing): 0.274084E-01 0.913614E-03 2.4 % - - >>> JOB COMPLETED AT Fri May 17 10:59:32 2013 <<< + total time : 0.363573E+01 0.630108E-02 100.0 % + i/o time : 0.126478E+00 0.219200E-03 3.5 % + FFTs : 0.173906E+00 0.301396E-03 4.8 % + dot products : 0.249461E+00 0.432342E-03 6.9 % + geodesic : 0.357820E+00 0.620138E-03 9.8 % + ffm_dgemm : 0.172848E-01 0.299564E-04 0.5 % + fmf_dgemm : 0.878650E-01 0.152279E-03 2.4 % + mmm_dgemm : 0.317983E-02 0.551096E-05 0.1 % + m_diagonalize : 0.665070E-02 0.115263E-04 0.2 % + exchange correlation : 0.159763E+00 0.276885E-03 4.4 % + local pseudopotentials : 0.494390E-04 0.856828E-07 0.0 % + non-local pseudopotentials : 0.210048E+00 0.364035E-03 5.8 % + hartree potentials : 0.979538E-02 0.169764E-04 0.3 % + ion-ion interaction : 0.384961E-01 0.667177E-04 1.1 % + structure factors : 0.350553E-01 0.607544E-04 1.0 % + phase factors : 0.170900E-04 0.296187E-07 0.0 % + masking and packing : 0.603970E+00 0.104674E-02 16.6 % + queue fft : 0.217086E+01 0.376232E-02 59.7 % + queue fft (serial) : 0.468503E+00 0.811963E-03 12.9 % + queue fft (message passing): 0.167714E+01 0.290665E-02 46.1 % + non-local psp FFM : 0.133295E+00 0.231014E-03 3.7 % + non-local psp FMF : 0.492349E-01 0.853292E-04 1.4 % + non-local psp FFM A : 0.100903E-01 0.174875E-04 0.3 % + non-local psp FFM B : 0.998461E-01 0.173043E-03 2.7 % + + >>> JOB COMPLETED AT Mon Jan 16 17:51:57 2023 <<< Line search: - step= 1.00 grad=-6.0D-06 hess= 5.5D-07 energy= -38.356831 mode=restrict + step= 1.00 grad=-5.9D-06 hess= 5.3D-07 energy= -38.356831 mode=restrict new step= 4.00 predicted energy= -38.356841 -------- Step 5 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 4.08779050 4.08783712 4.08782961 - 2 Si 14.0000 8.17555439 8.17526552 4.08774739 - 3 Si 14.0000 0.00001652 4.08772684 8.17557131 - 4 Si 14.0000 4.08778058 0.00029880 0.00000621 - 5 C 6.0000 6.13146068 6.13164765 6.13200900 - 6 C 6.0000 2.04363569 2.04388312 6.13128344 - 7 C 6.0000 2.04418021 6.13158590 2.04361717 - 8 C 6.0000 6.13186269 2.04399234 2.04425723 - + 1 Si 14.0000 4.08779118 4.08778702 4.08783087 + 2 Si 14.0000 8.17556695 8.17555360 4.08773341 + 3 Si 14.0000 0.00000231 4.08778814 8.17555575 + 4 Si 14.0000 4.08777728 0.00002212 0.00000861 + 5 C 6.0000 6.13168938 6.13173981 6.13169775 + 6 C 6.0000 2.04383831 2.04384596 6.13164400 + 7 C 6.0000 2.04394143 6.13162429 2.04387603 + 8 C 6.0000 6.13166071 2.04395023 2.04389300 + Lattice Parameters ------------------ - + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 8.176 0.000 -0.000 > - a2=< 0.000 8.176 -0.000 > - a3=< -0.000 -0.000 8.176 > + + a1=< 8.176 -0.000 0.000 > + a2=< -0.000 8.176 -0.000 > + a3=< 0.000 -0.000 8.176 > a= 8.176 b= 8.176 c= 8.176 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 546.5 - + reciprocal lattice vectors in a.u. - - b1=< 0.769 -0.000 0.000 > - b2=< -0.000 0.769 0.000 > - b3=< 0.000 0.000 0.769 > - + + b1=< 0.769 0.000 -0.000 > + b2=< 0.000 0.769 0.000 > + b3=< -0.000 0.000 0.769 > + Atomic Mass ----------- - + Si 27.976930 C 12.000000 - - + + **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -14285,13 +14380,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:32 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:51:57 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -14305,18 +14402,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -14332,7 +14422,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -14340,36 +14430,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default - lattice: a1=< 8.176 0.000 -0.000 > - a2=< 0.000 8.176 -0.000 > - a3=< -0.000 -0.000 8.176 > - reciprocal: b1=< 0.769 -0.000 0.000 > - b2=< -0.000 0.769 0.000 > - b3=< 0.000 0.000 0.769 > + lattice: a1=< 8.176 -0.000 0.000 > + a2=< -0.000 8.176 -0.000 > + a3=< 0.000 -0.000 8.176 > + reciprocal: b1=< 0.769 0.000 -0.000 > + b2=< 0.000 0.769 0.000 > + b3=< -0.000 0.000 0.769 > lattice: a= 8.176 b= 8.176 c= 8.176 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 546.5 - density cutoff= 18.901 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.901 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.60 and 8 - madelung= 1.76011888 + density cutoff= 18.901 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.901 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.60 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.07172013) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -14380,108 +14470,118 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:32 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:51:58 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835684088E+02 -0.39370E-07 0.12903E-05 - 20 -0.3835684098E+02 -0.51146E-08 0.36187E-08 - 30 -0.3835684101E+02 -0.24766E-08 0.38090E-08 - 40 -0.3835684102E+02 -0.79891E-09 0.45828E-09 + 10 -0.3835684086E+02 -0.12410E-07 0.11759E-05 + 20 -0.3835684086E+02 -0.14211E-13 0.15463E-09 + 30 -0.3835684107E+02 -0.69191E-09 0.15686E-07 + - 10 steepest descent iterations performed + 40 -0.3835684108E+02 0.00000E+00 0.82432E-09 + 50 -0.3835684109E+02 -0.18720E-09 0.55654E-09 + - 10 steepest descent iterations performed + 60 -0.3835684109E+02 0.35527E-14 0.11346E-10 + *** energy going up. iteration not terminated + - 10 steepest descent iterations performed + 70 -0.3835684109E+02 -0.25775E-10 0.88219E-10 + - 10 steepest descent iterations performed + 80 -0.3835684109E+02 -0.86793E-11 0.50886E-10 + 90 -0.3835684109E+02 -0.28454E-10 0.48041E-10 + - 10 steepest descent iterations performed + 100 -0.3835684109E+02 -0.39709E-10 0.12764E-10 + - 10 steepest descent iterations performed + 110 -0.3835684109E+02 0.00000E+00 0.64371E-11 + 120 -0.3835684109E+02 -0.17764E-14 0.29935E-29 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:33 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:52:02 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835684102E+02 ( -0.47946E+01/ion) - total orbital energy: 0.5053762820E+01 ( 0.31586E+00/electron) - hartree energy : 0.5026603366E+01 ( 0.31416E+00/electron) - exc-corr energy : -0.1232183394E+02 ( -0.77011E+00/electron) - ion-ion energy : -0.4216892231E+02 ( -0.52711E+01/ion) + total energy : -0.3835684109E+02 ( -0.47946E+01/ion) + total orbital energy: 0.5053758382E+01 ( 0.31586E+00/electron) + hartree energy : 0.5026596983E+01 ( 0.31416E+00/electron) + exc-corr energy : -0.1232183254E+02 ( -0.77011E+00/electron) + ion-ion energy : -0.4216892388E+02 ( -0.52711E+01/ion) - kinetic (planewave) : 0.2431665672E+02 ( 0.15198E+01/electron) - V_local (planewave) : -0.1580409005E+02 ( -0.98776E+00/electron) - V_nl (planewave) : 0.2594745190E+01 ( 0.16217E+00/electron) - V_Coul (planewave) : 0.1005320673E+02 ( 0.62833E+00/electron) - V_xc. (planewave) : -0.1610675578E+02 ( -0.10067E+01/electron) - Virial Coefficient : -0.7921686818E+00 + kinetic (planewave) : 0.2431665694E+02 ( 0.15198E+01/electron) + V_local (planewave) : -0.1580407538E+02 ( -0.98775E+00/electron) + V_nl (planewave) : 0.2594736792E+01 ( 0.16217E+00/electron) + V_Coul (planewave) : 0.1005319397E+02 ( 0.62832E+00/electron) + V_xc. (planewave) : -0.1610675393E+02 ( -0.10067E+01/electron) + Virial Coefficient : -0.7921688661E+00 orbital energies: - 0.3689767E+00 ( 10.040eV) - 0.3689761E+00 ( 10.040eV) - 0.3689757E+00 ( 10.040eV) - 0.2440227E+00 ( 6.640eV) - 0.2440196E+00 ( 6.640eV) - 0.2440141E+00 ( 6.640eV) + 0.3689765E+00 ( 10.040eV) + 0.3689758E+00 ( 10.040eV) + 0.3689755E+00 ( 10.040eV) + 0.2440140E+00 ( 6.640eV) + 0.2440135E+00 ( 6.640eV) + 0.2440126E+00 ( 6.640eV) + 0.2440124E+00 ( 6.640eV) 0.2440115E+00 ( 6.640eV) - 0.2440054E+00 ( 6.640eV) - 0.2440025E+00 ( 6.640eV) - 0.6853541E-01 ( 1.865eV) - 0.6853479E-01 ( 1.865eV) - 0.6853353E-01 ( 1.865eV) - -0.1301391E-01 ( -0.354eV) - -0.1301391E-01 ( -0.354eV) - -0.1301392E-01 ( -0.354eV) - -0.2106848E+00 ( -5.733eV) + 0.2440109E+00 ( 6.640eV) + 0.6853451E-01 ( 1.865eV) + 0.6853448E-01 ( 1.865eV) + 0.6853446E-01 ( 1.865eV) + -0.1301407E-01 ( -0.354eV) + -0.1301408E-01 ( -0.354eV) + -0.1301410E-01 ( -0.354eV) + -0.2106849E+00 ( -5.733eV) - Total PSPW energy : -0.3835684102E+02 + Total PSPW energy : -0.3835684109E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( -0.0000, -0.0000, -0.0000 ) -spin down ( -0.0000, -0.0000, -0.0000 ) - total ( -0.0000, -0.0000, -0.0000 ) -ionic ( -0.0000, -0.0000, 0.0000 ) -crystal ( -0.0000, -0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0001, 0.0002 ) au -|mu| = 0.0003 au, 0.0007 Debye +spin up ( -0.0000, 0.0000, -0.0000 ) +spin down ( -0.0000, 0.0000, -0.0000 ) + total ( -0.0000, 0.0000, -0.0000 ) +ionic ( -0.0000, -1.0219, -0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.0001, 0.0002 ) au -|mu| = 0.0003 au, 0.0007 Debye +mu = ( -0.0000, -32.7022, 0.0001 ) au +|mu| = 32.7022 au, 83.1160 Debye -Translation force removed: ( 0.00000 0.00000 -0.00000) +Translation force removed: ( 0.00000 -0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00000 -0.00001 -0.00000 ) - 2 Si ( 0.00000 0.00003 0.00001 ) - 3 Si ( -0.00000 0.00001 0.00000 ) - 4 Si ( 0.00000 -0.00004 0.00000 ) - 5 C ( 0.00004 0.00001 -0.00005 ) - 6 C ( 0.00004 -0.00000 0.00007 ) - 7 C ( -0.00005 0.00002 0.00004 ) - 8 C ( -0.00003 -0.00002 -0.00007 ) - C.O.M. ( 0.00000 -0.00000 0.00000 ) + 1 Si ( -0.000001 0.000001 -0.000008 ) + 2 Si ( -0.000000 0.000003 0.000006 ) + 3 Si ( -0.000001 0.000000 0.000001 ) + 4 Si ( 0.000001 -0.000002 -0.000003 ) + 5 C ( -0.000003 -0.000018 -0.000005 ) + 6 C ( 0.000016 0.000013 0.000010 ) + 7 C ( -0.000014 0.000016 0.000005 ) + 8 C ( 0.000005 -0.000017 0.000000 ) + C.O.M. ( 0.000000 0.000000 -0.000000 ) =============================================== - |F| = 0.158194E-03 - |F|/nion = 0.197743E-04 - max|Fatom|= 0.836768E-04 ( 0.004eV/Angstrom) + |F| = 0.419601E-04 + |F|/nion = 0.524502E-05 + max|Fatom|= 0.229344E-04 ( 0.001eV/Angstrom) - pseudopotential is not correctly formatted:Si.vpp2 - + pseudopotential is not correctly formatted: + Si.vpp2 + Outputing formatted_stress_filename: ./Si.vpp2 - pseudopotential is not correctly formatted:C.vpp2 - + pseudopotential is not correctly formatted: + C.vpp2 + Outputing formatted_stress_filename: ./C.vpp2 @@ -14491,69 +14591,71 @@ Translation force removed: ( 0.00000 0.00000 -0.00000) ============= total gradient ============== - S = ( 0.00042 0.00000 -0.00000 ) - ( 0.00000 0.00042 -0.00000 ) - ( -0.00000 -0.00000 0.00042 ) + S = ( 0.00042 -0.00000 0.00000 ) + ( -0.00000 0.00042 -0.00000 ) + ( 0.00000 -0.00000 0.00042 ) =================================================== - |S| = 0.73105E-03 - pressure = 0.422E-03 au - = 0.124E+00 Mbar - = 0.124E+02 GPa + |S| = 0.73297E-03 + pressure = 0.423E-03 au + = 0.125E+00 Mbar + = 0.125E+02 GPa = 0.123E+06 atm - + dE/da = 0.00042 dE/db = 0.00042 dE/dc = 0.00042 dE/dalpha = 0.00000 - dE/dbeta = 0.00000 - dE/dgamma = -0.00000 - - atomic orbitals are not correctly formatted:Si.aorb - + dE/dbeta = -0.00000 + dE/dgamma = 0.00000 + + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:52 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si -2.163160 -2.163136 -2.163139 -Si -0.000010 -0.000163 2.163142 -Si 0.000009 2.163131 -0.000001 -Si 2.163159 0.000158 0.000003 -C -1.081697 -1.081598 -1.081406 -C 1.081445 1.081576 -1.081791 -C 1.081733 -1.081631 1.081435 -C -1.081484 1.081634 1.081774 + + 8 + +Si -2.163160 -2.163161 -2.163139 +Si -0.000003 -0.000010 2.163134 +Si 0.000001 -2.163161 -0.000008 +Si 2.163158 0.000012 0.000005 +C -1.081576 -1.081549 -1.081571 +C 1.081552 1.081557 -1.081600 +C 1.081607 -1.081610 1.081572 +C -1.081591 1.081612 1.081581 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -14569,43 +14671,43 @@ C -1.081484 1.081634 1.081774 NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 -0.00001 px pz py - 1 Si 1 0.01316 -0.07942 0.06819 -0.04694 + 1 Si 1 0.01317 -0.07349 -0.05169 0.07137 s - 2 Si 0 0.00000 0.00002 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01313 -0.07910 0.06831 -0.04699 + 2 Si 1 0.01316 -0.07348 -0.05169 0.07137 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01316 -0.07904 0.06866 -0.04693 + 3 Si 1 0.01317 -0.07348 -0.05167 0.07139 s - 4 Si 0 0.00000 -0.00002 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01321 -0.07937 0.06856 -0.04701 + 4 Si 1 0.01317 -0.07351 -0.05168 0.07135 s - 5 C 0 0.00000 -0.00004 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.23689 0.33608 -0.29026 0.19922 + 5 C 1 0.23684 0.31170 0.21920 -0.30271 s - 6 C 0 0.00000 -0.00003 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.23682 0.33601 -0.29025 0.19917 + 6 C 1 0.23684 0.31169 0.21920 -0.30272 s - 7 C 0 0.00000 0.00007 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23679 0.33602 -0.29020 0.19915 + 7 C 1 0.23682 0.31169 0.21919 -0.30271 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23684 0.33607 -0.29019 0.19920 + 8 C 1 0.23684 0.31170 0.21920 -0.30271 === DISTRIBUTION === - 1(Si ) 0.0132 2(Si ) 0.0131 3(Si ) 0.0132 4(Si ) 0.0132 - 5(C ) 0.2369 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2368 + 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0132 + 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2368 == ANGULAR MOMENTUM POPULATIONS === @@ -14623,41 +14725,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00001 px pz py - 1 Si 1 0.01315 -0.00521 0.06087 0.09707 + 1 Si 1 0.01317 -0.03256 0.10228 0.04055 s - 2 Si 0 0.00000 -0.00006 + 2 Si 0 0.00000 -0.00001 px pz py - 2 Si 1 0.01317 -0.00482 0.06088 0.09718 + 2 Si 1 0.01317 -0.03254 0.10228 0.04056 s - 3 Si 0 0.00000 -0.00001 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01316 -0.00475 0.06092 0.09709 + 3 Si 1 0.01317 -0.03252 0.10229 0.04056 s - 4 Si 0 0.00000 0.00005 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.01318 -0.00516 0.06091 0.09719 + 4 Si 1 0.01317 -0.03256 0.10228 0.04055 s - 5 C 0 0.00000 -0.00007 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23679 0.02106 -0.25820 -0.41193 + 5 C 1 0.23683 0.13801 -0.43381 -0.17202 s - 6 C 0 0.00000 0.00004 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23679 0.02122 -0.25819 -0.41192 + 6 C 1 0.23683 0.13804 -0.43381 -0.17200 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23688 0.02122 -0.25831 -0.41196 + 7 C 1 0.23684 0.13804 -0.43382 -0.17202 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23686 0.02104 -0.25830 -0.41194 + 8 C 1 0.23683 0.13801 -0.43381 -0.17200 === DISTRIBUTION === 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0132 - 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2369 8(C ) 0.2369 + 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2368 == ANGULAR MOMENTUM POPULATIONS === @@ -14673,95 +14775,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.01315 -0.08262 -0.06929 0.03909 - s - 2 Si 0 0.00000 -0.00001 - px pz py - 2 Si 1 0.01321 -0.08301 -0.06920 0.03907 - s - 3 Si 0 0.00000 -0.00001 - px pz py - 3 Si 1 0.01318 -0.08307 -0.06892 0.03910 - s - 4 Si 0 0.00000 0.00002 - px pz py - 4 Si 1 0.01313 -0.08271 -0.06904 0.03905 - s - 5 C 0 0.00000 0.00002 - px pz py - 5 C 1 0.23682 0.35134 0.29312 -0.16571 - s - 6 C 0 0.00000 -0.00004 - px pz py - 6 C 1 0.23689 0.35140 0.29312 -0.16578 - s - 7 C 0 0.00000 -0.00003 - px pz py - 7 C 1 0.23683 0.35139 0.29307 -0.16572 - s - 8 C 0 0.00000 0.00005 - px pz py - 8 C 1 0.23680 0.35135 0.29309 -0.16569 - - -=== DISTRIBUTION === - - 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0131 - 5(C ) 0.2368 6(C ) 0.2369 7(C ) 0.2368 8(C ) 0.2368 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24402E+00 ( 6.640eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00001 - px pz py - 1 Si 1 0.09182 0.22651 0.20072 0.01508 + 1 Si 1 0.01316 0.08188 -0.00572 0.08017 s 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.08947 0.22123 -0.20068 -0.01603 + 2 Si 1 0.01317 0.08190 -0.00573 0.08017 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.11042 -0.22118 0.24753 -0.01507 + 3 Si 1 0.01317 0.08191 -0.00574 0.08015 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.11283 -0.22655 -0.24749 0.01602 + 4 Si 1 0.01317 0.08187 -0.00574 0.08019 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.13325 -0.27132 -0.02212 -0.24321 + 5 C 1 0.23684 -0.34732 0.02431 -0.34002 s - 6 C 0 0.00000 0.00003 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.16472 0.27246 0.02207 -0.29999 + 6 C 1 0.23683 -0.34732 0.02432 -0.34002 s - 7 C 0 0.00000 0.00004 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.13364 -0.27247 0.01562 0.24321 + 7 C 1 0.23683 -0.34732 0.02431 -0.34002 s - 8 C 0 0.00000 -0.00003 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.16385 0.27130 -0.01566 0.29999 + 8 C 1 0.23683 -0.34732 0.02431 -0.34002 === DISTRIBUTION === - 1(Si ) 0.0918 2(Si ) 0.0895 3(Si ) 0.1104 4(Si ) 0.1128 - 5(C ) 0.1333 6(C ) 0.1647 7(C ) 0.1336 8(C ) 0.1638 + 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0132 + 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2368 == ANGULAR MOMENTUM POPULATIONS === @@ -14773,47 +14823,99 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24402E+00 ( 6.640eV) +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24401E+00 ( 6.640eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.09371 -0.20525 0.22661 -0.01537 + 1 Si 1 0.06364 0.16909 -0.04218 0.18239 s - 2 Si 0 0.00000 -0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.11283 0.24638 -0.22667 -0.02730 + 2 Si 1 0.13957 -0.27406 0.04218 0.25036 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.10804 -0.24643 -0.21697 0.01537 + 3 Si 1 0.10922 0.27406 0.02910 -0.18239 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.08996 0.20519 0.21705 0.02731 + 4 Si 1 0.09212 -0.16909 -0.02910 -0.25036 s - 5 C 0 0.00000 -0.00004 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.15804 0.02007 0.26671 -0.29411 + 5 C 1 0.12804 -0.25458 -0.22759 0.10692 s - 6 C 0 0.00000 -0.00004 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.13175 0.03176 -0.26672 0.24413 + 6 C 1 0.12536 -0.27045 0.22759 0.02044 s - 7 C 0 0.00000 0.00004 + 7 C 0 0.00000 -0.00001 px pz py - 7 C 1 0.16658 -0.03170 0.28121 0.29411 + 7 C 1 0.18070 0.27045 -0.31005 -0.10692 s - 8 C 0 0.00000 0.00005 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.13908 -0.02002 -0.28121 -0.24415 + 8 C 1 0.16136 0.25458 0.31005 -0.02043 === DISTRIBUTION === - 1(Si ) 0.0937 2(Si ) 0.1128 3(Si ) 0.1080 4(Si ) 0.0900 - 5(C ) 0.1580 6(C ) 0.1318 7(C ) 0.1666 8(C ) 0.1391 + 1(Si ) 0.0636 2(Si ) 0.1396 3(Si ) 0.1092 4(Si ) 0.0921 + 5(C ) 0.1280 6(C ) 0.1254 7(C ) 0.1807 8(C ) 0.1614 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24401E+00 ( 6.640eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.12640 -0.26868 -0.08269 -0.21765 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.06079 -0.15850 0.08268 0.16981 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.09441 0.15850 -0.14804 0.21765 + s + 4 Si 0 0.00000 0.00000 + px pz py + 4 Si 1 0.12294 0.26869 0.14804 -0.16980 + s + 5 C 0 0.00000 -0.00001 + px pz py + 5 C 1 0.16786 0.16899 0.30188 0.21949 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.19271 -0.11094 -0.30187 0.29878 + s + 7 C 0 0.00000 -0.00001 + px pz py + 7 C 1 0.08877 0.11093 -0.16820 -0.21949 + s + 8 C 0 0.00000 0.00001 + px pz py + 8 C 1 0.14612 -0.16899 0.16820 -0.29878 + + +=== DISTRIBUTION === + + 1(Si ) 0.1264 2(Si ) 0.0608 3(Si ) 0.0944 4(Si ) 0.1229 + 5(C ) 0.1679 6(C ) 0.1927 7(C ) 0.0888 8(C ) 0.1461 == ANGULAR MOMENTUM POPULATIONS === @@ -14829,43 +14931,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 0.00001 px pz py - 1 Si 1 0.00361 -0.00998 -0.05840 -0.01014 + 1 Si 1 0.12949 0.02133 -0.34666 -0.09416 s - 2 Si 0 0.00000 -0.00007 + 2 Si 0 0.00000 0.00001 px pz py - 2 Si 1 0.20174 0.01138 0.05839 -0.44520 + 2 Si 1 0.13290 -0.05832 0.34666 -0.09655 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.00056 -0.01137 0.01811 0.01014 + 3 Si 1 0.07232 0.05833 0.24505 0.09416 s - 4 Si 0 0.00000 -0.00007 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.19863 0.00998 -0.01811 0.44519 + 4 Si 1 0.06983 -0.02133 -0.24505 0.09655 s - 5 C 0 0.00000 0.00004 + 5 C 0 0.00000 -0.00001 px pz py - 5 C 1 0.15545 0.30065 -0.25095 0.04562 + 5 C 1 0.17938 0.17732 -0.04976 0.38139 s - 6 C 0 0.00000 0.00005 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.12861 0.25178 0.25096 -0.04730 + 6 C 1 0.11863 0.05405 0.04977 -0.33650 s - 7 C 0 0.00000 0.00004 + 7 C 0 0.00000 -0.00001 px pz py - 7 C 1 0.14212 -0.25178 0.27687 -0.04551 + 7 C 1 0.15058 -0.05405 -0.04687 -0.38139 s - 8 C 0 0.00000 0.00004 + 8 C 0 0.00000 -0.00001 px pz py - 8 C 1 0.16928 -0.30065 -0.27687 0.04720 + 8 C 1 0.14687 -0.17733 0.04686 0.33650 === DISTRIBUTION === - 1(Si ) 0.0036 2(Si ) 0.2017 3(Si ) 0.0006 4(Si ) 0.1986 - 5(C ) 0.1555 6(C ) 0.1286 7(C ) 0.1421 8(C ) 0.1693 + 1(Si ) 0.1295 2(Si ) 0.1329 3(Si ) 0.0723 4(Si ) 0.0698 + 5(C ) 0.1794 6(C ) 0.1186 7(C ) 0.1506 8(C ) 0.1469 == ANGULAR MOMENTUM POPULATIONS === @@ -14881,43 +14983,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00001 + 1 Si 0 0.00000 -0.00001 px pz py - 1 Si 1 0.19692 -0.04493 -0.01596 -0.44118 + 1 Si 1 0.08837 -0.01286 0.23738 -0.17850 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.00070 0.01330 0.01594 0.01634 + 2 Si 1 0.07205 -0.01650 -0.23738 0.12423 s - 3 Si 0 0.00000 0.00001 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.19972 -0.01327 0.07012 0.44117 + 3 Si 1 0.13032 0.01651 0.31335 0.17849 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.00720 0.04493 -0.07010 -0.01634 + 4 Si 1 0.11379 0.01286 -0.31335 -0.12423 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.15354 0.22485 0.31286 0.07141 + 5 C 1 0.12770 -0.30116 0.18142 0.06391 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18340 0.29056 -0.31286 -0.03301 + 6 C 1 0.16841 0.36700 -0.18143 -0.02827 s 7 C 0 0.00000 0.00001 px pz py - 7 C 1 0.14820 -0.29058 -0.24222 -0.07139 + 7 C 1 0.17332 -0.36701 -0.18584 -0.06391 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.11032 -0.22486 0.24222 0.03300 + 8 C 1 0.12604 0.30116 0.18585 0.02827 === DISTRIBUTION === - 1(Si ) 0.1969 2(Si ) 0.0007 3(Si ) 0.1997 4(Si ) 0.0072 - 5(C ) 0.1535 6(C ) 0.1834 7(C ) 0.1482 8(C ) 0.1103 + 1(Si ) 0.0884 2(Si ) 0.0721 3(Si ) 0.1303 4(Si ) 0.1138 + 5(C ) 0.1277 6(C ) 0.1684 7(C ) 0.1733 8(C ) 0.1260 == ANGULAR MOMENTUM POPULATIONS === @@ -14933,95 +15035,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.11253 0.25510 0.20371 -0.07715 + 1 Si 1 0.11999 0.26077 -0.08623 -0.21106 s - 2 Si 0 0.00000 -0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.07844 -0.18700 -0.20363 -0.04480 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.09370 0.18695 -0.22978 0.07714 - s - 4 Si 0 0.00000 -0.00001 - px pz py - 4 Si 1 0.11987 -0.25513 0.22971 0.04480 - s - 5 C 0 0.00000 0.00003 - px pz py - 5 C 1 0.16242 0.08981 -0.24857 -0.30425 - s - 6 C 0 0.00000 0.00004 - px pz py - 6 C 1 0.11426 0.05817 0.24855 0.22158 - s - 7 C 0 0.00000 -0.00002 - px pz py - 7 C 1 0.17879 -0.05814 -0.28780 0.30427 - s - 8 C 0 0.00000 -0.00003 - px pz py - 8 C 1 0.13999 -0.08978 0.28780 -0.22159 - - -=== DISTRIBUTION === - - 1(Si ) 0.1125 2(Si ) 0.0784 3(Si ) 0.0937 4(Si ) 0.1199 - 5(C ) 0.1624 6(C ) 0.1143 7(C ) 0.1788 8(C ) 0.1400 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24400E+00 ( 6.640eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00001 - px pz py - 1 Si 1 0.10824 -0.20408 0.25588 0.03338 - s - 2 Si 0 0.00000 -0.00001 - px pz py - 2 Si 1 0.12362 -0.23947 -0.25589 -0.02816 + 2 Si 1 0.07818 0.19120 0.08624 0.18489 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.09437 0.23952 0.18943 -0.03339 + 3 Si 1 0.09265 -0.19119 -0.10743 0.21107 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.07831 0.20401 -0.18946 0.02816 + 4 Si 1 0.11373 -0.26076 0.10743 -0.18490 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.13049 -0.27331 -0.05883 0.22876 + 5 C 1 0.13937 0.13335 0.19800 -0.28703 s - 6 C 0 0.00000 0.00003 + 6 C 0 0.00000 -0.00001 px pz py - 6 C 1 0.17045 0.26699 0.05884 0.30937 + 6 C 1 0.11781 -0.10161 -0.19799 -0.26131 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.12386 -0.26698 0.01585 -0.22876 + 7 C 1 0.17246 0.10160 -0.28241 0.28702 s 8 C 0 0.00000 -0.00001 px pz py - 8 C 1 0.17067 0.27333 -0.01582 -0.30937 + 8 C 1 0.16582 -0.13336 0.28240 0.26132 === DISTRIBUTION === - 1(Si ) 0.1082 2(Si ) 0.1236 3(Si ) 0.0944 4(Si ) 0.0783 - 5(C ) 0.1305 6(C ) 0.1705 7(C ) 0.1239 8(C ) 0.1707 + 1(Si ) 0.1200 2(Si ) 0.0782 3(Si ) 0.0926 4(Si ) 0.1137 + 5(C ) 0.1394 6(C ) 0.1178 7(C ) 0.1725 8(C ) 0.1658 == ANGULAR MOMENTUM POPULATIONS === @@ -15033,47 +15083,99 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18405E+01 E= 0.68535E-01 ( 1.865eV) +*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24401E+00 ( 6.640eV) NO ATOM L POPULATION s - 1 Si 0 0.00178 0.04215 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.00000 -0.00000 0.00001 -0.00011 + 1 Si 1 0.07892 -0.18129 -0.09846 0.19067 s - 2 Si 0 0.06502 0.25499 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.00000 -0.00000 -0.00001 0.00013 + 2 Si 1 0.12332 0.24861 0.09846 0.22764 s - 3 Si 0 0.01506 0.12271 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.00000 0.00001 -0.00000 -0.00013 + 3 Si 1 0.10789 -0.24862 0.09861 -0.19067 s - 4 Si 0 0.17627 -0.41985 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 0.00003 + 4 Si 1 0.09441 0.18130 -0.09861 -0.22763 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18549 -0.32017 0.25188 0.13978 + 5 C 1 0.15084 -0.25385 0.28322 0.07871 s - 6 C 0 0.00000 0.00000 + 6 C 0 0.00000 -0.00001 px pz py - 6 C 1 0.18545 0.32015 0.25187 -0.13971 + 6 C 1 0.17028 -0.25366 -0.28321 -0.16039 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 -0.00001 px pz py - 7 C 1 0.18549 0.32017 -0.25188 0.13978 + 7 C 1 0.12736 0.25366 0.23837 -0.07871 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18545 -0.32014 -0.25186 -0.13971 + 8 C 1 0.14698 0.25384 -0.23837 0.16039 === DISTRIBUTION === - 1(Si ) 0.0018 2(Si ) 0.0650 3(Si ) 0.0151 4(Si ) 0.1763 - 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1854 + 1(Si ) 0.0789 2(Si ) 0.1233 3(Si ) 0.1079 4(Si ) 0.0944 + 5(C ) 0.1508 6(C ) 0.1703 7(C ) 0.1274 8(C ) 0.1470 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18406E+01 E= 0.68535E-01 ( 1.865eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00469 -0.06851 + px pz py + 1 Si 1 0.00000 -0.00000 0.00002 -0.00001 + s + 2 Si 0 0.16938 0.41156 + px pz py + 2 Si 1 0.00000 0.00000 -0.00001 0.00000 + s + 3 Si 0 0.00351 -0.05926 + px pz py + 3 Si 1 0.00000 0.00000 -0.00001 -0.00001 + s + 4 Si 0 0.08054 -0.28379 + px pz py + 4 Si 1 0.00000 0.00000 -0.00002 0.00001 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.18547 -0.29863 0.29080 -0.10830 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.18548 0.29863 0.29080 0.10831 + s + 7 C 0 0.00000 -0.00000 + px pz py + 7 C 1 0.18546 0.29862 -0.29079 -0.10830 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.18546 -0.29863 -0.29079 0.10830 + + +=== DISTRIBUTION === + + 1(Si ) 0.0047 2(Si ) 0.1694 3(Si ) 0.0035 4(Si ) 0.0805 + 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 == ANGULAR MOMENTUM POPULATIONS === @@ -15085,46 +15187,46 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18406E+01 E= 0.68535E-01 ( 1.865eV) +*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18406E+01 E= 0.68534E-01 ( 1.865eV) NO ATOM L POPULATION s - 1 Si 0 0.00173 0.04154 + 1 Si 0 0.00039 0.01966 px pz py - 1 Si 1 0.00000 0.00001 -0.00002 0.00008 + 1 Si 1 0.00000 -0.00000 -0.00001 -0.00000 s - 2 Si 0 0.10862 -0.32958 + 2 Si 0 0.01819 -0.13488 px pz py - 2 Si 1 0.00000 -0.00001 0.00001 0.00008 + 2 Si 1 0.00000 0.00000 -0.00000 0.00001 s - 3 Si 0 0.14029 0.37455 + 3 Si 0 0.15909 0.39886 px pz py - 3 Si 1 0.00000 -0.00000 0.00001 0.00003 + 3 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 4 Si 0 0.00749 -0.08652 + 4 Si 0 0.08045 -0.28364 px pz py - 4 Si 1 0.00000 0.00001 0.00001 -0.00017 + 4 Si 1 0.00000 0.00000 0.00001 -0.00001 s - 5 C 0 0.00000 0.00000 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18546 -0.03816 -0.24413 0.35270 + 5 C 1 0.18547 -0.22377 -0.09767 0.35477 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.18549 0.03809 -0.24418 -0.35272 + 6 C 1 0.18547 0.22377 -0.09767 -0.35476 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18545 0.03816 0.24413 0.35270 + 7 C 1 0.18547 0.22377 0.09767 0.35476 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18548 -0.03810 0.24417 -0.35272 + 8 C 1 0.18547 -0.22377 0.09767 -0.35476 === DISTRIBUTION === - 1(Si ) 0.0017 2(Si ) 0.1086 3(Si ) 0.1403 4(Si ) 0.0075 + 1(Si ) 0.0004 2(Si ) 0.0182 3(Si ) 0.1591 4(Si ) 0.0805 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 @@ -15141,42 +15243,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.19009 -0.43599 + 1 Si 0 0.18851 -0.43418 px pz py - 1 Si 1 0.00000 -0.00000 -0.00000 -0.00001 + 1 Si 1 0.00000 -0.00000 -0.00001 0.00000 s - 2 Si 0 0.01995 0.14125 + 2 Si 0 0.00602 0.07758 px pz py - 2 Si 1 0.00000 -0.00001 0.00002 -0.00009 + 2 Si 1 0.00000 -0.00000 0.00002 -0.00001 s - 3 Si 0 0.03824 0.19556 + 3 Si 0 0.03099 0.17604 px pz py - 3 Si 1 0.00000 0.00000 -0.00002 0.00002 + 3 Si 1 0.00000 -0.00000 -0.00001 0.00000 s - 4 Si 0 0.00984 0.09917 + 4 Si 0 0.03260 0.18056 px pz py - 4 Si 1 0.00000 0.00000 -0.00001 0.00006 + 4 Si 1 0.00000 0.00000 -0.00001 0.00000 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18546 -0.28549 -0.24985 -0.20379 + 5 C 1 0.18546 -0.21498 -0.30227 -0.21882 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18547 0.28552 -0.24982 0.20381 + 6 C 1 0.18546 0.21498 -0.30227 0.21882 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18547 0.28549 0.24985 -0.20380 + 7 C 1 0.18547 0.21499 0.30228 -0.21882 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18548 -0.28553 0.24983 0.20381 + 8 C 1 0.18547 -0.21499 0.30228 0.21882 === DISTRIBUTION === - 1(Si ) 0.1901 2(Si ) 0.0200 3(Si ) 0.0382 4(Si ) 0.0098 + 1(Si ) 0.1885 2(Si ) 0.0060 3(Si ) 0.0310 4(Si ) 0.0326 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 @@ -15193,43 +15295,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00001 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17323 0.04001 -0.41387 0.01844 + 1 Si 1 0.17323 -0.14289 0.23805 0.31007 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.17323 -0.03999 -0.41387 -0.01844 + 2 Si 1 0.17323 0.14289 0.23805 -0.31007 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17323 -0.03999 0.41388 0.01844 + 3 Si 1 0.17323 0.14289 -0.23805 0.31007 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17323 0.04001 0.41387 -0.01844 + 4 Si 1 0.17323 -0.14289 -0.23805 -0.31007 s - 5 C 0 0.05599 0.23662 + 5 C 0 0.07277 -0.26976 px pz py - 5 C 1 0.00000 -0.00002 0.00007 -0.00001 + 5 C 1 0.00000 0.00000 -0.00000 -0.00001 s - 6 C 0 0.09886 0.31442 + 6 C 0 0.00223 -0.04718 px pz py - 6 C 1 0.00000 -0.00001 -0.00009 0.00001 + 6 C 1 0.00000 0.00000 0.00000 -0.00001 s - 7 C 0 0.06821 -0.26116 + 7 C 0 0.02047 -0.14307 px pz py - 7 C 1 0.00000 -0.00000 0.00005 -0.00000 + 7 C 1 0.00000 -0.00001 -0.00000 0.00001 s - 8 C 0 0.08403 -0.28987 + 8 C 0 0.21161 0.46001 px pz py - 8 C 1 0.00000 -0.00002 -0.00008 0.00000 + 8 C 1 0.00000 -0.00000 0.00000 0.00001 === DISTRIBUTION === 1(Si ) 0.1732 2(Si ) 0.1732 3(Si ) 0.1732 4(Si ) 0.1732 - 5(C ) 0.0560 6(C ) 0.0989 7(C ) 0.0682 8(C ) 0.0840 + 5(C ) 0.0728 6(C ) 0.0022 7(C ) 0.0205 8(C ) 0.2116 == ANGULAR MOMENTUM POPULATIONS === @@ -15245,43 +15347,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00000 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17323 -0.41394 -0.04069 -0.01507 + 1 Si 1 0.17323 0.39059 0.07355 0.12354 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17323 0.41394 -0.04069 0.01507 + 2 Si 1 0.17323 -0.39059 0.07355 -0.12353 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17323 0.41394 0.04067 -0.01507 + 3 Si 1 0.17323 -0.39059 -0.07355 0.12353 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17323 -0.41394 0.04066 0.01507 + 4 Si 1 0.17323 0.39059 -0.07355 -0.12353 s - 5 C 0 0.09777 0.31268 + 5 C 0 0.15305 -0.39122 px pz py - 5 C 1 0.00000 -0.00005 0.00002 -0.00000 + 5 C 1 0.00000 -0.00000 -0.00000 -0.00001 s - 6 C 0 0.06683 -0.25852 + 6 C 0 0.08602 0.29329 px pz py - 6 C 1 0.00000 0.00005 0.00001 -0.00000 + 6 C 1 0.00000 -0.00001 0.00000 -0.00001 s - 7 C 0 0.08562 -0.29261 + 7 C 0 0.05141 0.22674 px pz py - 7 C 1 0.00000 -0.00006 0.00003 0.00001 + 7 C 1 0.00000 0.00001 -0.00000 0.00000 s - 8 C 0 0.05686 0.23845 + 8 C 0 0.01659 -0.12882 px pz py - 8 C 1 0.00000 0.00004 0.00002 0.00000 + 8 C 1 0.00000 0.00000 -0.00000 -0.00000 === DISTRIBUTION === 1(Si ) 0.1732 2(Si ) 0.1732 3(Si ) 0.1732 4(Si ) 0.1732 - 5(C ) 0.0978 6(C ) 0.0668 7(C ) 0.0856 8(C ) 0.0569 + 5(C ) 0.1530 6(C ) 0.0860 7(C ) 0.0514 8(C ) 0.0166 == ANGULAR MOMENTUM POPULATIONS === @@ -15297,43 +15399,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 -0.00001 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17323 0.01679 -0.01689 -0.41553 + 1 Si 1 0.17323 -0.01586 -0.33340 0.24865 s - 2 Si 0 0.00000 -0.00004 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17323 -0.01679 -0.01689 0.41553 + 2 Si 1 0.17323 0.01586 -0.33340 -0.24865 s - 3 Si 0 0.00000 0.00001 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17323 -0.01679 0.01689 -0.41553 + 3 Si 1 0.17323 0.01586 0.33340 0.24865 s - 4 Si 0 0.00000 0.00003 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17323 0.01679 0.01689 0.41553 + 4 Si 1 0.17323 -0.01586 0.33340 -0.24865 s - 5 C 0 0.07655 0.27668 + 5 C 0 0.00449 0.06698 px pz py - 5 C 1 0.00000 0.00003 -0.00005 -0.00001 + 5 C 1 0.00000 -0.00001 0.00001 -0.00001 s - 6 C 0 0.06462 -0.25420 + 6 C 0 0.14206 0.37691 px pz py - 6 C 1 0.00000 -0.00003 -0.00004 -0.00000 + 6 C 1 0.00000 0.00000 -0.00000 -0.00000 s - 7 C 0 0.07648 0.27655 + 7 C 0 0.15843 -0.39803 px pz py - 7 C 1 0.00000 -0.00003 0.00005 -0.00002 + 7 C 1 0.00000 0.00000 -0.00000 0.00000 s - 8 C 0 0.08942 -0.29904 + 8 C 0 0.00210 -0.04586 px pz py - 8 C 1 0.00000 0.00003 0.00004 -0.00003 + 8 C 1 0.00000 -0.00001 -0.00000 0.00001 === DISTRIBUTION === 1(Si ) 0.1732 2(Si ) 0.1732 3(Si ) 0.1732 4(Si ) 0.1732 - 5(C ) 0.0766 6(C ) 0.0646 7(C ) 0.0765 8(C ) 0.0894 + 5(C ) 0.0045 6(C ) 0.1421 7(C ) 0.1584 8(C ) 0.0021 == ANGULAR MOMENTUM POPULATIONS === @@ -15353,25 +15455,25 @@ NO ATOM L POPULATION px pz py 1 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s - 2 Si 0 0.15188 -0.38972 + 2 Si 0 0.15189 -0.38972 px pz py - 2 Si 1 0.00000 0.00000 0.00000 0.00001 + 2 Si 1 0.00000 0.00000 0.00000 0.00000 s 3 Si 0 0.15189 -0.38972 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 s - 4 Si 0 0.15188 -0.38972 + 4 Si 0 0.15189 -0.38972 px pz py - 4 Si 1 0.00000 0.00000 -0.00000 -0.00001 + 4 Si 1 0.00000 0.00000 -0.00000 -0.00000 s 5 C 0 0.09811 -0.31323 px pz py - 5 C 1 0.00000 0.00000 -0.00000 0.00000 + 5 C 1 0.00000 -0.00000 -0.00000 -0.00000 s 6 C 0 0.09811 -0.31323 px pz py - 6 C 1 0.00000 0.00000 0.00000 -0.00000 + 6 C 1 0.00000 0.00000 0.00000 0.00000 s 7 C 0 0.09811 -0.31323 px pz py @@ -15379,7 +15481,7 @@ NO ATOM L POPULATION s 8 C 0 0.09811 -0.31323 px pz py - 8 C 1 0.00000 -0.00000 -0.00000 -0.00000 + 8 C 1 0.00000 0.00000 -0.00000 -0.00000 === DISTRIBUTION === @@ -15392,22 +15494,22 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51147 0.34547 1.16599 - 1 Si DOWN 1.51147 0.34547 1.16599 - 2 Si UP 1.51148 0.34548 1.16601 - 2 Si DOWN 1.51148 0.34548 1.16601 + 1 Si UP 1.51148 0.34548 1.16600 + 1 Si DOWN 1.51148 0.34548 1.16600 + 2 Si UP 1.51148 0.34548 1.16600 + 2 Si DOWN 1.51148 0.34548 1.16600 3 Si UP 1.51148 0.34548 1.16600 3 Si DOWN 1.51148 0.34548 1.16600 - 4 Si UP 1.51149 0.34548 1.16601 - 4 Si DOWN 1.51149 0.34548 1.16601 + 4 Si UP 1.51148 0.34548 1.16600 + 4 Si DOWN 1.51148 0.34548 1.16600 5 C UP 2.48852 0.32842 2.16010 5 C DOWN 2.48852 0.32842 2.16010 6 C UP 2.48852 0.32842 2.16010 @@ -15425,7 +15527,7 @@ NO ATOM SPIN TOTAL s p d f UP 16.85% 83.15% 0.00% 0.00% UP 16.85% 83.15% 0.00% 0.00% TOTAL 16.85% 83.15% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -15434,72 +15536,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -2.822 4.000 1.178 - 2 Si -2.822 4.000 1.178 - 3 Si -2.822 4.000 1.178 - 4 Si -2.822 4.000 1.178 - 5 C -5.179 4.000 -1.179 - 6 C -5.178 4.000 -1.178 - 7 C -5.178 4.000 -1.178 - 8 C -5.178 4.000 -1.178 + 1 Si -2.586 4.000 1.414 + 2 Si -2.586 4.000 1.414 + 3 Si -2.586 4.000 1.414 + 4 Si -2.586 4.000 1.414 + 5 C -5.414 4.000 -1.414 + 6 C -5.414 4.000 -1.414 + 7 C -5.414 4.000 -1.414 + 8 C -5.414 4.000 -1.414 Total Q -32.000 32.000 0.000 - - + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -3.001 7.537 -7.358 - 2 Si 4.000 -2.999 7.535 -7.357 - 3 Si 4.000 -2.999 7.535 -7.357 - 4 Si 4.000 -3.000 7.536 -7.358 - 5 C 4.000 0.713 -0.509 -5.382 - 6 C 4.000 0.720 -0.522 -5.376 - 7 C 4.000 0.718 -0.518 -5.378 - 8 C 4.000 0.718 -0.519 -5.377 + 1 Si 4.000 2.149 -1.371 -3.365 + 2 Si 4.000 2.149 -1.371 -3.365 + 3 Si 4.000 2.149 -1.371 -3.365 + 4 Si 4.000 2.149 -1.371 -3.365 + 5 C 4.000 1.983 -2.339 -5.058 + 6 C 4.000 1.983 -2.339 -5.058 + 7 C 4.000 1.983 -2.339 -5.058 + 8 C 4.000 1.983 -2.339 -5.058 === Electric Field at Atoms === - 1 Si Atomic Electric Field =( -0.00000 -0.00001 -0.00001 ) - (ion) =( 0.00000 0.00002 0.00002 ) - (electronic) =( -0.00000 -0.00003 -0.00002 ) - 2 Si Atomic Electric Field =( 0.00000 0.00005 0.00001 ) - (ion) =( -0.00001 -0.00013 -0.00002 ) - (electronic) =( 0.00001 0.00018 0.00002 ) - 3 Si Atomic Electric Field =( -0.00000 0.00001 0.00000 ) - (ion) =( 0.00001 -0.00002 -0.00000 ) - (electronic) =( -0.00001 0.00003 0.00000 ) - 4 Si Atomic Electric Field =( 0.00000 -0.00005 -0.00000 ) - (ion) =( -0.00000 0.00012 0.00000 ) - (electronic) =( 0.00000 -0.00018 -0.00000 ) - 5 C Atomic Electric Field =( -0.00002 -0.00004 -0.00001 ) - (ion) =( 0.00001 0.00002 0.00001 ) - (electronic) =( -0.00003 -0.00006 -0.00001 ) - 6 C Atomic Electric Field =( -0.00000 0.00003 -0.00005 ) - (ion) =( -0.00000 -0.00002 0.00002 ) - (electronic) =( -0.00000 0.00005 -0.00007 ) - 7 C Atomic Electric Field =( 0.00003 -0.00004 0.00001 ) - (ion) =( -0.00001 0.00002 -0.00001 ) - (electronic) =( 0.00004 -0.00006 0.00002 ) - 8 C Atomic Electric Field =( -0.00000 0.00004 0.00005 ) - (ion) =( 0.00000 -0.00002 -0.00002 ) - (electronic) =( -0.00000 0.00006 0.00007 ) + 1 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00001 ) + (ion) =( 0.00000 0.00000 0.00002 ) + (electronic) =( -0.00000 -0.00000 -0.00003 ) + 2 Si Atomic Electric Field =( 0.00000 0.00000 0.00001 ) + (ion) =( -0.00000 -0.00001 -0.00002 ) + (electronic) =( 0.00000 0.00001 0.00003 ) + 3 Si Atomic Electric Field =( -0.00000 -0.00000 0.00000 ) + (ion) =( 0.00000 0.00000 -0.00001 ) + (electronic) =( -0.00000 -0.00000 0.00001 ) + 4 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( -0.00000 0.00001 0.00000 ) + (electronic) =( 0.00000 -0.00001 -0.00001 ) + 5 C Atomic Electric Field =( 0.00000 0.00001 0.00000 ) + (ion) =( 0.00000 -0.00000 0.00000 ) + (electronic) =( 0.00000 0.00001 0.00000 ) + 6 C Atomic Electric Field =( -0.00001 -0.00001 -0.00001 ) + (ion) =( 0.00000 -0.00000 0.00000 ) + (electronic) =( -0.00001 -0.00001 -0.00001 ) + 7 C Atomic Electric Field =( 0.00001 -0.00001 -0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( 0.00001 -0.00001 -0.00000 ) + 8 C Atomic Electric Field =( -0.00000 0.00001 0.00000 ) + (ion) =( 0.00000 -0.00000 0.00000 ) + (electronic) =( -0.00000 0.00001 -0.00000 ) output psi filename:./SiC.stress.movecs @@ -15507,46 +15609,51 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.478957E+00 - main loop : 0.210846E+01 - epilogue : 0.286796E+00 - total : 0.287422E+01 - cputime/step: 0.260304E-01 ( 81 evalulations, 36 linesearches) + prologue : 0.133147E+00 + main loop : 0.478030E+01 + epilogue : 0.161204E+00 + total : 0.507465E+01 + cputime/step: 0.600540E-02 ( 796 evalulations, 112 linesearches) Time spent doing total step percent - total time : 0.287587E+01 0.355045E-01 100.0 % - i/o time : 0.372909E+00 0.460381E-02 13.0 % - FFTs : 0.241415E-01 0.298043E-03 0.8 % - dot products : 0.104732E+00 0.129298E-02 3.6 % - geodesic : 0.185097E+00 0.228514E-02 6.4 % - ffm_dgemm : 0.206212E-01 0.254582E-03 0.7 % - fmf_dgemm : 0.143207E+00 0.176799E-02 5.0 % - m_diagonalize : 0.343009E-02 0.423468E-04 0.1 % - exchange correlation : 0.592103E-01 0.730991E-03 2.1 % - local pseudopotentials : 0.744820E-03 0.919530E-05 0.0 % - non-local pseudopotentials : 0.177737E+00 0.219429E-02 6.2 % - hartree potentials : 0.216858E-02 0.267726E-04 0.1 % - ion-ion interaction : 0.294333E+00 0.363374E-02 10.2 % - structure factors : 0.285214E-01 0.352116E-03 1.0 % - phase factors : 0.209798E-04 0.259010E-06 0.0 % - masking and packing : 0.431960E-01 0.533283E-03 1.5 % - queue fft : 0.234833E+00 0.289918E-02 8.2 % - queue fft (serial) : 0.160407E+00 0.198033E-02 5.6 % - queue fft (message passing): 0.668195E-01 0.824931E-03 2.3 % - - >>> JOB COMPLETED AT Fri May 17 10:59:35 2013 <<< + total time : 0.507675E+01 0.637782E-02 100.0 % + i/o time : 0.126754E+00 0.159239E-03 2.5 % + FFTs : 0.241692E+00 0.303633E-03 4.8 % + dot products : 0.355890E+00 0.447097E-03 7.0 % + geodesic : 0.488611E+00 0.613833E-03 9.6 % + ffm_dgemm : 0.250260E-01 0.314397E-04 0.5 % + fmf_dgemm : 0.121344E+00 0.152442E-03 2.4 % + mmm_dgemm : 0.451036E-02 0.566628E-05 0.1 % + m_diagonalize : 0.894905E-02 0.112425E-04 0.2 % + exchange correlation : 0.220913E+00 0.277529E-03 4.4 % + local pseudopotentials : 0.481292E-03 0.604638E-06 0.0 % + non-local pseudopotentials : 0.302917E+00 0.380549E-03 6.0 % + hartree potentials : 0.135496E-01 0.170221E-04 0.3 % + ion-ion interaction : 0.698466E-01 0.877470E-04 1.4 % + structure factors : 0.417354E-01 0.524314E-04 0.8 % + phase factors : 0.158990E-04 0.199736E-07 0.0 % + masking and packing : 0.833386E+00 0.104697E-02 16.4 % + queue fft : 0.301177E+01 0.378362E-02 59.3 % + queue fft (serial) : 0.646051E+00 0.811622E-03 12.7 % + queue fft (message passing): 0.233074E+01 0.292807E-02 45.9 % + non-local psp FFM : 0.186802E+00 0.234676E-03 3.7 % + non-local psp FMF : 0.681000E-01 0.855528E-04 1.3 % + non-local psp FFM A : 0.142421E-01 0.178921E-04 0.3 % + non-local psp FFM B : 0.138360E+00 0.173819E-03 2.7 % + + >>> JOB COMPLETED AT Mon Jan 16 17:52:03 2023 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -38.35684102 -1.5D-05 0.00059 0.00026 0.00158 0.00525 27.5 - ok +@ 5 -38.35684109 -1.5D-05 0.00042 0.00014 0.00158 0.00525 63.9 + ok ok **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -15557,13 +15664,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:35 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:52:03 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -15577,18 +15686,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -15604,7 +15706,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -15612,36 +15714,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default - lattice: a1=< 8.175 0.000 -0.000 > - a2=< 0.000 8.175 -0.000 > - a3=< -0.000 -0.000 8.175 > - reciprocal: b1=< 0.769 -0.000 0.000 > - b2=< -0.000 0.769 0.000 > - b3=< 0.000 0.000 0.769 > + lattice: a1=< 8.175 0.000 0.000 > + a2=< 0.000 8.175 0.000 > + a3=< 0.000 0.000 8.175 > + reciprocal: b1=< 0.769 -0.000 -0.000 > + b2=< -0.000 0.769 -0.000 > + b3=< -0.000 -0.000 0.769 > lattice: a= 8.175 b= 8.175 c= 8.175 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 546.4 - density cutoff= 18.901 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.901 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.60 and 8 - madelung= 1.76011888 + density cutoff= 18.901 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.901 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.60 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.07145125) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -15652,124 +15754,120 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:35 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:52:03 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835684154E+02 -0.28158E-08 0.50046E-07 - 20 -0.3835684155E+02 -0.94460E-09 0.28345E-09 + 10 -0.3835684156E+02 0.00000E+00 0.23486E-07 + 20 -0.3835684156E+02 0.35527E-14 0.62792E-29 + *** energy going up. iteration not terminated *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:35 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:52:03 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835684155E+02 ( -0.47946E+01/ion) - total orbital energy: 0.5055623635E+01 ( 0.31598E+00/electron) - hartree energy : 0.5026386109E+01 ( 0.31415E+00/electron) - exc-corr energy : -0.1232229036E+02 ( -0.77014E+00/electron) - ion-ion energy : -0.4217114520E+02 ( -0.52714E+01/ion) + total energy : -0.3835684156E+02 ( -0.47946E+01/ion) + total orbital energy: 0.5055552887E+01 ( 0.31597E+00/electron) + hartree energy : 0.5026297484E+01 ( 0.31414E+00/electron) + exc-corr energy : -0.1232227975E+02 ( -0.77014E+00/electron) + ion-ion energy : -0.4217115961E+02 ( -0.52714E+01/ion) - kinetic (planewave) : 0.2431834156E+02 ( 0.15199E+01/electron) - V_local (planewave) : -0.1580279142E+02 ( -0.98767E+00/electron) - V_nl (planewave) : 0.2594657758E+01 ( 0.16217E+00/electron) - V_Coul (planewave) : 0.1005277222E+02 ( 0.62830E+00/electron) - V_xc. (planewave) : -0.1610735648E+02 ( -0.10067E+01/electron) - Virial Coefficient : -0.7921065619E+00 + kinetic (planewave) : 0.2431800033E+02 ( 0.15199E+01/electron) + V_local (planewave) : -0.1580257019E+02 ( -0.98766E+00/electron) + V_nl (planewave) : 0.2594870169E+01 ( 0.16218E+00/electron) + V_Coul (planewave) : 0.1005259497E+02 ( 0.62829E+00/electron) + V_xc. (planewave) : -0.1610734240E+02 ( -0.10067E+01/electron) + Virial Coefficient : -0.7921065541E+00 orbital energies: - 0.3690478E+00 ( 10.042eV) - 0.3690476E+00 ( 10.042eV) - 0.3690475E+00 ( 10.042eV) - 0.2440802E+00 ( 6.642eV) - 0.2440781E+00 ( 6.642eV) - 0.2440743E+00 ( 6.642eV) - 0.2440728E+00 ( 6.642eV) - 0.2440686E+00 ( 6.641eV) - 0.2440666E+00 ( 6.641eV) - 0.6858854E-01 ( 1.866eV) - 0.6858823E-01 ( 1.866eV) - 0.6858760E-01 ( 1.866eV) - -0.1295923E-01 ( -0.353eV) - -0.1295924E-01 ( -0.353eV) - -0.1295924E-01 ( -0.353eV) - -0.2106583E+00 ( -5.732eV) + 0.3690436E+00 ( 10.042eV) + 0.3690435E+00 ( 10.042eV) + 0.3690430E+00 ( 10.042eV) + 0.2440721E+00 ( 6.642eV) + 0.2440719E+00 ( 6.642eV) + 0.2440715E+00 ( 6.642eV) + 0.2440715E+00 ( 6.642eV) + 0.2440711E+00 ( 6.642eV) + 0.2440707E+00 ( 6.642eV) + 0.6858841E-01 ( 1.866eV) + 0.6858831E-01 ( 1.866eV) + 0.6858830E-01 ( 1.866eV) + -0.1296257E-01 ( -0.353eV) + -0.1296270E-01 ( -0.353eV) + -0.1296295E-01 ( -0.353eV) + -0.2106594E+00 ( -5.732eV) - Total PSPW energy : -0.3835684155E+02 + Total PSPW energy : -0.3835684156E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( -0.0000, -0.0000, -0.0000 ) -spin down ( -0.0000, -0.0000, -0.0000 ) - total ( -0.0000, -0.0000, -0.0000 ) -ionic ( -0.0000, -0.0000, 0.0000 ) -crystal ( -0.0000, -0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0001, 0.0001 ) au -|mu| = 0.0002 au, 0.0005 Debye +spin up ( -0.0000, 0.0000, -0.0000 ) +spin down ( -0.0000, 0.0000, -0.0000 ) + total ( -0.0000, 0.0000, -0.0000 ) +ionic ( -0.0000, -1.0219, -0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.0001, 0.0001 ) au -|mu| = 0.0002 au, 0.0005 Debye - atomic orbitals are not correctly formatted:Si.aorb - +mu = ( 0.0000, -32.7005, 0.0001 ) au +|mu| = 32.7005 au, 83.1117 Debye + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:52 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si -2.163047 -2.163033 -2.163036 -Si -0.000005 -0.000088 2.163037 -Si 0.000005 2.163032 -0.000001 -Si 2.163047 0.000087 0.000001 -C -1.081594 -1.081532 -1.081420 -C 1.081442 1.081523 -1.081652 -C 1.081616 -1.081552 1.081435 -C -1.081465 1.081557 1.081639 + + 8 + +Si -2.163047 -2.163048 -2.163040 +Si -0.000001 -0.000003 2.163039 +Si 0.000000 -2.163047 -0.000003 +Si 2.163046 0.000004 0.000002 +C -1.081522 -1.081513 -1.081520 +C 1.081514 1.081515 -1.081530 +C 1.081533 -1.081534 1.081521 +C -1.081527 1.081534 1.081524 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -15781,99 +15879,47 @@ C -1.081465 1.081557 1.081639 ------------------------------------------------------------------------------ -*** ORBITAL= 1*** SPIN=BOTH SUM= 0.69601E+00 E= 0.36905E+00 ( 10.042eV) +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.69601E+00 E= 0.36904E+00 ( 10.042eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01316 0.08032 -0.06836 0.04512 + 1 Si 1 0.01316 -0.08332 -0.01894 -0.07654 s - 2 Si 0 0.00000 -0.00001 + 2 Si 0 0.00000 0.00001 px pz py - 2 Si 1 0.01312 0.08001 -0.06843 0.04516 + 2 Si 1 0.01317 -0.08336 -0.01894 -0.07656 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01316 0.07997 -0.06875 0.04511 + 3 Si 1 0.01317 -0.08336 -0.01893 -0.07653 s - 4 Si 0 0.00000 0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01321 0.08029 -0.06869 0.04517 + 4 Si 1 0.01316 -0.08332 -0.01893 -0.07657 s - 5 C 0 0.00000 0.00006 + 5 C 0 0.00000 0.00001 px pz py - 5 C 1 0.23687 -0.34000 0.29084 -0.19152 + 5 C 1 0.23684 0.35350 0.08032 0.32470 s - 6 C 0 0.00000 0.00002 + 6 C 0 0.00000 -0.00001 px pz py - 6 C 1 0.23683 -0.33996 0.29084 -0.19148 + 6 C 1 0.23683 0.35349 0.08032 0.32469 s - 7 C 0 0.00000 -0.00008 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.23681 -0.33997 0.29081 -0.19146 + 7 C 1 0.23683 0.35349 0.08032 0.32470 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23684 -0.34000 0.29080 -0.19151 - - -=== DISTRIBUTION === - - 1(Si ) 0.0132 2(Si ) 0.0131 3(Si ) 0.0132 4(Si ) 0.0132 - 5(C ) 0.2369 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2368 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 2*** SPIN=BOTH SUM= 0.69601E+00 E= 0.36905E+00 ( 10.042eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00001 - px pz py - 1 Si 1 0.01315 -0.00249 0.06119 0.09696 - s - 2 Si 0 0.00000 -0.00003 - px pz py - 2 Si 1 0.01317 -0.00212 0.06119 0.09705 - s - 3 Si 0 0.00000 -0.00001 - px pz py - 3 Si 1 0.01316 -0.00208 0.06121 0.09697 - s - 4 Si 0 0.00000 0.00003 - px pz py - 4 Si 1 0.01317 -0.00246 0.06121 0.09705 - s - 5 C 0 0.00000 -0.00006 - px pz py - 5 C 1 0.23681 0.00965 -0.25959 -0.41150 - s - 6 C 0 0.00000 0.00005 - px pz py - 6 C 1 0.23681 0.00976 -0.25958 -0.41150 - s - 7 C 0 0.00000 0.00003 - px pz py - 7 C 1 0.23687 0.00975 -0.25966 -0.41153 - s - 8 C 0 0.00000 -0.00001 - px pz py - 8 C 1 0.23686 0.00964 -0.25965 -0.41152 + 8 C 1 0.23684 0.35350 0.08032 0.32469 === DISTRIBUTION === 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0132 - 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2369 8(C ) 0.2369 + 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2368 == ANGULAR MOMENTUM POPULATIONS === @@ -15885,47 +15931,47 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 3*** SPIN=BOTH SUM= 0.69601E+00 E= 0.36905E+00 ( 10.042eV) +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.69601E+00 E= 0.36904E+00 ( 10.042eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00001 px pz py - 1 Si 1 0.01315 0.08185 0.06883 -0.04140 + 1 Si 1 0.01317 0.05905 -0.08883 -0.04229 s 2 Si 0 0.00000 0.00001 px pz py - 2 Si 1 0.01320 0.08221 0.06877 -0.04138 + 2 Si 1 0.01316 0.05902 -0.08883 -0.04229 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.01317 0.08224 0.06851 -0.04141 + 3 Si 1 0.01316 0.05901 -0.08884 -0.04230 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01312 0.08191 0.06858 -0.04137 + 4 Si 1 0.01317 0.05905 -0.08884 -0.04228 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.23683 -0.34805 -0.29131 0.17556 + 5 C 1 0.23683 -0.25037 0.37678 0.17939 s - 6 C 0 0.00000 0.00006 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.23687 -0.34809 -0.29132 0.17561 + 6 C 1 0.23684 -0.25039 0.37678 0.17938 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 -0.00001 px pz py - 7 C 1 0.23684 -0.34809 -0.29128 0.17557 + 7 C 1 0.23685 -0.25039 0.37679 0.17939 s - 8 C 0 0.00000 -0.00006 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.23682 -0.34806 -0.29130 0.17555 + 8 C 1 0.23683 -0.25037 0.37678 0.17938 === DISTRIBUTION === - 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0131 - 5(C ) 0.2368 6(C ) 0.2369 7(C ) 0.2368 8(C ) 0.2368 + 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0132 + 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2368 == ANGULAR MOMENTUM POPULATIONS === @@ -15937,47 +15983,47 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24408E+00 ( 6.642eV) +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.69601E+00 E= 0.36904E+00 ( 10.042eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00001 px pz py - 1 Si 1 0.09365 -0.23059 -0.20070 -0.01399 + 1 Si 1 0.01317 -0.05229 -0.07011 0.07427 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 0.00001 px pz py - 2 Si 1 0.08772 -0.21713 0.20068 0.01731 + 2 Si 1 0.01316 -0.05227 -0.07011 0.07426 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.10851 0.21709 -0.24735 0.01398 + 3 Si 1 0.01316 -0.05227 -0.07010 0.07428 s 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.11466 0.23062 0.24733 -0.01730 + 4 Si 1 0.01316 -0.05230 -0.07010 0.07425 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.13271 0.26978 0.02718 0.24329 + 5 C 1 0.23684 0.22179 0.29735 -0.31501 s - 6 C 0 0.00000 -0.00002 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.16564 -0.27380 -0.02715 0.29990 + 6 C 1 0.23684 0.22178 0.29735 -0.31502 s - 7 C 0 0.00000 -0.00002 + 7 C 0 0.00000 0.00001 px pz py - 7 C 1 0.13428 0.27380 -0.01078 -0.24330 + 7 C 1 0.23683 0.22178 0.29735 -0.31501 s - 8 C 0 0.00000 0.00002 + 8 C 0 0.00000 -0.00001 px pz py - 8 C 1 0.16283 -0.26977 0.01081 -0.29990 + 8 C 1 0.23684 0.22179 0.29735 -0.31501 === DISTRIBUTION === - 1(Si ) 0.0936 2(Si ) 0.0877 3(Si ) 0.1085 4(Si ) 0.1147 - 5(C ) 0.1327 6(C ) 0.1656 7(C ) 0.1343 8(C ) 0.1628 + 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0132 + 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2368 == ANGULAR MOMENTUM POPULATIONS === @@ -15989,47 +16035,99 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24408E+00 ( 6.642eV) +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24407E+00 ( 6.642eV) NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.09390 0.20341 -0.22868 0.01528 + 1 Si 1 0.14917 -0.26447 0.03604 -0.27915 s - 2 Si 0 0.00000 0.00000 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.11458 -0.24798 0.22873 0.02766 + 2 Si 1 0.05440 0.15293 -0.03604 -0.17238 s - 3 Si 0 0.00000 -0.00000 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.10782 0.24801 0.21466 -0.01528 + 3 Si 1 0.10131 -0.15292 0.00042 0.27915 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.08823 -0.20338 -0.21472 -0.02766 + 4 Si 1 0.09966 0.26446 -0.00041 0.17239 s - 5 C 0 0.00000 0.00002 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.15886 -0.01757 -0.26631 0.29603 + 5 C 1 0.16663 0.25180 0.31797 0.04605 s - 6 C 0 0.00000 0.00002 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.13064 -0.03457 0.26632 -0.24191 + 6 C 1 0.19670 0.29602 -0.31797 0.08927 s - 7 C 0 0.00000 -0.00002 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.16798 0.03453 -0.28134 -0.29603 + 7 C 1 0.12526 -0.29602 0.18844 -0.04605 s - 8 C 0 0.00000 -0.00003 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.13798 0.01753 0.28134 0.24192 + 8 C 1 0.10688 -0.25180 -0.18844 -0.08927 === DISTRIBUTION === - 1(Si ) 0.0939 2(Si ) 0.1146 3(Si ) 0.1078 4(Si ) 0.0882 - 5(C ) 0.1589 6(C ) 0.1306 7(C ) 0.1680 8(C ) 0.1380 + 1(Si ) 0.1492 2(Si ) 0.0544 3(Si ) 0.1013 4(Si ) 0.0997 + 5(C ) 0.1666 6(C ) 0.1967 7(C ) 0.1253 8(C ) 0.1069 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24407E+00 ( 6.642eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.10369 0.13685 0.24832 0.15262 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.15737 0.24776 -0.24832 -0.18527 + s + 3 Si 0 0.00000 0.00000 + px pz py + 3 Si 1 0.08755 -0.24776 0.05360 -0.15261 + s + 4 Si 0 0.00000 0.00000 + px pz py + 4 Si 1 0.05593 -0.13686 -0.05360 0.18526 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.16915 -0.16335 -0.13770 -0.35144 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.07342 0.20296 0.13769 -0.11520 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.23882 -0.20296 0.27225 0.35144 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.11407 0.16335 -0.27224 0.11520 + + +=== DISTRIBUTION === + + 1(Si ) 0.1037 2(Si ) 0.1574 3(Si ) 0.0875 4(Si ) 0.0559 + 5(C ) 0.1692 6(C ) 0.0734 7(C ) 0.2388 8(C ) 0.1141 == ANGULAR MOMENTUM POPULATIONS === @@ -16047,41 +16145,41 @@ NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.00395 0.00979 0.06089 0.01219 + 1 Si 1 0.00980 -0.04574 0.00155 0.08777 s - 2 Si 0 0.00000 0.00005 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.20173 -0.01255 -0.06089 0.44482 + 2 Si 1 0.00307 0.02809 -0.00155 -0.04775 s - 3 Si 0 0.00000 0.00001 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.00060 0.01254 -0.01709 -0.01219 + 3 Si 1 0.19789 -0.02810 -0.43520 -0.08776 s - 4 Si 0 0.00000 0.00005 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.19825 -0.00979 0.01709 -0.44482 + 4 Si 1 0.19377 0.04574 0.43520 0.04775 s - 5 C 0 0.00000 -0.00002 + 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.15633 -0.30380 0.24889 -0.04567 + 5 C 1 0.12306 0.23879 -0.03741 -0.25424 s - 6 C 0 0.00000 -0.00003 + 6 C 0 0.00000 -0.00000 px pz py - 6 C 1 0.12718 -0.25067 -0.24890 0.04901 + 6 C 1 0.15995 -0.28734 0.03741 0.27565 s - 7 C 0 0.00000 -0.00002 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.14109 0.25067 -0.27600 0.04560 + 7 C 1 0.16333 0.28734 0.12700 0.25424 s - 8 C 0 0.00000 -0.00002 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.17087 0.30380 0.27600 -0.04894 + 8 C 1 0.14913 -0.23879 -0.12700 -0.27565 === DISTRIBUTION === - 1(Si ) 0.0040 2(Si ) 0.2017 3(Si ) 0.0006 4(Si ) 0.1983 - 5(C ) 0.1563 6(C ) 0.1272 7(C ) 0.1411 8(C ) 0.1709 + 1(Si ) 0.0098 2(Si ) 0.0031 3(Si ) 0.1979 4(Si ) 0.1938 + 5(C ) 0.1231 6(C ) 0.1599 7(C ) 0.1633 8(C ) 0.1491 == ANGULAR MOMENTUM POPULATIONS === @@ -16097,147 +16195,43 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00001 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.19729 -0.04188 -0.01657 -0.44188 + 1 Si 1 0.12818 -0.10256 0.33943 -0.04948 s 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.00079 0.01359 0.01655 0.01825 + 2 Si 1 0.18838 -0.04739 -0.33944 0.26631 s - 3 Si 0 0.00000 0.00001 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.19990 -0.01357 0.06683 0.44187 + 3 Si 1 0.00561 0.04739 -0.03027 0.04947 s - 4 Si 0 0.00000 0.00000 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.00655 0.04188 -0.06682 -0.01825 + 4 Si 1 0.08236 0.10256 0.03027 -0.26631 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.15372 0.22649 0.31277 0.06776 + 5 C 1 0.17023 -0.31909 0.22503 -0.13331 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18158 0.28747 -0.31277 -0.03342 + 6 C 1 0.15315 0.05601 -0.22504 0.31523 s 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.14749 -0.28748 -0.24548 -0.06775 - s - 8 C 0 0.00000 -0.00001 - px pz py - 8 C 1 0.11268 -0.22650 0.24548 0.03342 - - -=== DISTRIBUTION === - - 1(Si ) 0.1973 2(Si ) 0.0008 3(Si ) 0.1999 4(Si ) 0.0066 - 5(C ) 0.1537 6(C ) 0.1816 7(C ) 0.1475 8(C ) 0.1127 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24407E+00 ( 6.641eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.11017 -0.24695 -0.20924 0.07349 - s - 2 Si 0 0.00000 0.00001 - px pz py - 2 Si 1 0.08446 0.19637 0.20918 0.04631 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.09537 -0.19634 0.22676 -0.07348 - s - 4 Si 0 0.00000 0.00001 - px pz py - 4 Si 1 0.11453 0.24697 -0.22670 -0.04631 - s - 5 C 0 0.00000 -0.00002 - px pz py - 5 C 1 0.15778 -0.08331 0.25245 0.29515 - s - 6 C 0 0.00000 -0.00002 - px pz py - 6 C 1 0.12222 -0.06206 -0.25244 -0.23375 - s - 7 C 0 0.00000 0.00001 - px pz py - 7 C 1 0.17243 0.06203 0.28542 -0.29516 - s - 8 C 0 0.00000 0.00001 - px pz py - 8 C 1 0.14304 0.08328 -0.28542 0.23376 - - -=== DISTRIBUTION === - - 1(Si ) 0.1102 2(Si ) 0.0845 3(Si ) 0.0954 4(Si ) 0.1145 - 5(C ) 0.1578 6(C ) 0.1222 7(C ) 0.1724 8(C ) 0.1430 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24407E+00 ( 6.641eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.10785 0.21187 -0.24886 -0.03215 - s - 2 Si 0 0.00000 0.00001 - px pz py - 2 Si 1 0.11751 0.23392 0.24887 0.02931 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.09460 -0.23396 -0.19705 0.03216 - s - 4 Si 0 0.00000 0.00000 - px pz py - 4 Si 1 0.08456 -0.21181 0.19707 -0.02931 - s - 5 C 0 0.00000 0.00001 - px pz py - 5 C 1 0.13380 0.27223 0.05069 -0.23900 - s - 6 C 0 0.00000 -0.00002 - px pz py - 6 C 1 0.16593 -0.26879 -0.05070 -0.30185 - s - 7 C 0 0.00000 -0.00001 - px pz py - 7 C 1 0.12994 0.26879 -0.02389 0.23900 + 7 C 1 0.04590 -0.05601 -0.15809 0.13330 s 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.16580 -0.27224 0.02387 0.30185 + 8 C 1 0.22618 0.31909 0.15810 -0.31523 === DISTRIBUTION === - 1(Si ) 0.1079 2(Si ) 0.1175 3(Si ) 0.0946 4(Si ) 0.0846 - 5(C ) 0.1338 6(C ) 0.1659 7(C ) 0.1299 8(C ) 0.1658 + 1(Si ) 0.1282 2(Si ) 0.1884 3(Si ) 0.0056 4(Si ) 0.0824 + 5(C ) 0.1702 6(C ) 0.1532 7(C ) 0.0459 8(C ) 0.2262 == ANGULAR MOMENTUM POPULATIONS === @@ -16249,46 +16243,150 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18406E+01 E= 0.68589E-01 ( 1.866eV) +*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24407E+00 ( 6.642eV) NO ATOM L POPULATION s - 1 Si 0 0.00171 -0.04138 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.00000 0.00000 -0.00001 0.00009 + 1 Si 1 0.04842 -0.13617 0.12299 0.12145 s - 2 Si 0 0.06567 -0.25626 + 2 Si 0 0.00000 -0.00000 px pz py - 2 Si 1 0.00000 0.00000 0.00001 -0.00009 + 2 Si 1 0.16693 -0.30957 -0.12299 -0.23658 s - 3 Si 0 0.01482 -0.12173 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.00000 -0.00001 0.00000 0.00010 + 3 Si 1 0.11263 0.30956 0.04521 -0.12146 s - 4 Si 0 0.17587 0.41937 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.00000 0.00000 0.00000 -0.00004 + 4 Si 1 0.07656 0.13616 -0.04522 0.23659 s - 5 C 0 0.00000 -0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18550 0.32046 -0.25234 -0.13830 + 5 C 1 0.15479 -0.03220 -0.32239 0.22321 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18547 -0.32044 -0.25233 0.13826 + 6 C 1 0.23433 0.17188 0.32239 0.31757 s - 7 C 0 0.00000 -0.00001 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18549 -0.32046 0.25234 -0.13830 + 7 C 1 0.09191 -0.17188 0.11201 -0.22321 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18547 0.32044 0.25233 0.13826 + 8 C 1 0.11444 0.03220 -0.11201 -0.31757 === DISTRIBUTION === - 1(Si ) 0.0017 2(Si ) 0.0657 3(Si ) 0.0148 4(Si ) 0.1759 + 1(Si ) 0.0484 2(Si ) 0.1669 3(Si ) 0.1126 4(Si ) 0.0766 + 5(C ) 0.1548 6(C ) 0.2343 7(C ) 0.0919 8(C ) 0.1144 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13381E+01 E= 0.24407E+00 ( 6.642eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.16755 0.28713 0.09465 -0.27595 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.03664 -0.13649 -0.09465 -0.09515 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.10181 0.13649 -0.08386 0.27595 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.09853 -0.28713 0.08386 0.09514 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.10934 0.21857 -0.14730 -0.19967 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.07565 0.23166 0.14730 0.01691 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.22798 -0.23166 -0.36666 0.19967 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.18250 -0.21858 0.36666 -0.01691 + + +=== DISTRIBUTION === + + 1(Si ) 0.1675 2(Si ) 0.0366 3(Si ) 0.1018 4(Si ) 0.0985 + 5(C ) 0.1093 6(C ) 0.0756 7(C ) 0.2280 8(C ) 0.1825 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18406E+01 E= 0.68588E-01 ( 1.866eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.09149 -0.30247 + px pz py + 1 Si 1 0.00000 -0.00000 0.00001 -0.00000 + s + 2 Si 0 0.10900 0.33015 + px pz py + 2 Si 1 0.00000 -0.00000 0.00001 0.00000 + s + 3 Si 0 0.02412 0.15530 + px pz py + 3 Si 1 0.00000 -0.00000 -0.00001 -0.00000 + s + 4 Si 0 0.03348 -0.18298 + px pz py + 4 Si 1 0.00000 0.00000 -0.00001 0.00000 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.18548 -0.41154 0.02347 -0.12476 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.18548 0.41154 0.02347 0.12476 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.18548 0.41154 -0.02346 -0.12476 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.18548 -0.41154 -0.02346 0.12476 + + +=== DISTRIBUTION === + + 1(Si ) 0.0915 2(Si ) 0.1090 3(Si ) 0.0241 4(Si ) 0.0335 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 @@ -16305,42 +16403,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.00169 -0.04114 + 1 Si 0 0.01922 0.13865 px pz py - 1 Si 1 0.00000 -0.00001 0.00001 -0.00005 + 1 Si 1 0.00000 -0.00000 -0.00001 -0.00000 s - 2 Si 0 0.10792 0.32852 + 2 Si 0 0.03775 -0.19430 px pz py - 2 Si 1 0.00000 0.00000 -0.00000 -0.00004 + 2 Si 1 0.00000 -0.00000 -0.00001 0.00000 s - 3 Si 0 0.14075 -0.37517 + 3 Si 0 0.11813 0.34370 px pz py - 3 Si 1 0.00000 0.00000 -0.00001 -0.00003 + 3 Si 1 0.00000 0.00000 0.00001 -0.00000 s - 4 Si 0 0.00771 0.08779 + 4 Si 0 0.08298 -0.28806 px pz py - 4 Si 1 0.00000 -0.00001 -0.00001 0.00010 + 4 Si 1 0.00000 -0.00000 0.00001 -0.00000 s 5 C 0 0.00000 0.00000 px pz py - 5 C 1 0.18547 0.03957 0.24362 -0.35293 + 5 C 1 0.18548 -0.12666 -0.04717 0.40892 s - 6 C 0 0.00000 -0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18549 -0.03953 0.24365 0.35294 + 6 C 1 0.18548 0.12666 -0.04717 -0.40892 s - 7 C 0 0.00000 0.00000 + 7 C 0 0.00000 -0.00000 px pz py - 7 C 1 0.18547 -0.03957 -0.24362 -0.35292 + 7 C 1 0.18548 0.12666 0.04717 0.40892 s - 8 C 0 0.00000 -0.00001 + 8 C 0 0.00000 -0.00000 px pz py - 8 C 1 0.18549 0.03953 -0.24365 0.35294 + 8 C 1 0.18548 -0.12666 0.04717 -0.40892 === DISTRIBUTION === - 1(Si ) 0.0017 2(Si ) 0.1079 3(Si ) 0.1408 4(Si ) 0.0077 + 1(Si ) 0.0192 2(Si ) 0.0378 3(Si ) 0.1181 4(Si ) 0.0830 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 @@ -16357,42 +16455,42 @@ NO ATOM L POPULATION NO ATOM L POPULATION s - 1 Si 0 0.19015 0.43606 + 1 Si 0 0.08285 -0.28784 px pz py - 1 Si 1 0.00000 -0.00000 -0.00000 0.00000 + 1 Si 1 0.00000 0.00000 -0.00001 0.00000 s - 2 Si 0 0.01996 -0.14128 + 2 Si 0 0.04681 -0.21636 px pz py - 2 Si 1 0.00000 0.00000 -0.00001 0.00005 + 2 Si 1 0.00000 -0.00000 0.00001 -0.00000 s - 3 Si 0 0.03799 -0.19490 + 3 Si 0 0.05131 0.22653 px pz py - 3 Si 1 0.00000 -0.00000 0.00001 -0.00001 + 3 Si 1 0.00000 -0.00000 -0.00000 0.00000 s - 4 Si 0 0.00998 -0.09988 + 4 Si 0 0.07710 0.27768 px pz py - 4 Si 1 0.00000 -0.00000 0.00001 -0.00003 + 4 Si 1 0.00000 0.00000 0.00000 -0.00000 s - 5 C 0 0.00000 0.00001 + 5 C 0 0.00000 -0.00000 px pz py - 5 C 1 0.18547 0.28500 0.24991 0.20444 + 5 C 1 0.18548 -0.00861 -0.42744 -0.05198 s - 6 C 0 0.00000 0.00001 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.18548 -0.28502 0.24989 -0.20445 + 6 C 1 0.18548 0.00861 -0.42744 0.05198 s - 7 C 0 0.00000 0.00001 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.18548 -0.28500 -0.24992 0.20445 + 7 C 1 0.18548 0.00862 0.42744 -0.05198 s - 8 C 0 0.00000 0.00001 + 8 C 0 0.00000 0.00000 px pz py - 8 C 1 0.18549 0.28502 -0.24990 -0.20446 + 8 C 1 0.18548 -0.00862 0.42744 0.05198 === DISTRIBUTION === - 1(Si ) 0.1901 2(Si ) 0.0200 3(Si ) 0.0380 4(Si ) 0.0100 + 1(Si ) 0.0829 2(Si ) 0.0468 3(Si ) 0.0513 4(Si ) 0.0771 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 @@ -16405,157 +16503,157 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25572E+01 E=-0.12959E-01 ( -0.353eV) +*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25571E+01 E=-0.12963E-01 ( -0.353eV) NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.17324 -0.13720 -0.39133 0.03571 + 1 Si 1 0.17324 -0.29011 -0.16089 -0.25137 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17324 0.13721 -0.39133 -0.03571 - s - 3 Si 0 0.00000 -0.00000 - px pz py - 3 Si 1 0.17324 0.13722 0.39133 0.03571 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.17324 -0.13721 0.39133 -0.03571 - s - 5 C 0 0.10762 0.32805 - px pz py - 5 C 1 0.00000 -0.00002 0.00004 -0.00001 - s - 6 C 0 0.03722 0.19293 - px pz py - 6 C 1 0.00000 0.00001 -0.00004 0.00001 - s - 7 C 0 0.14107 -0.37559 - px pz py - 7 C 1 0.00000 -0.00001 0.00003 0.00000 - s - 8 C 0 0.02114 -0.14538 - px pz py - 8 C 1 0.00000 -0.00000 -0.00004 0.00000 - - -=== DISTRIBUTION === - - 1(Si ) 0.1732 2(Si ) 0.1732 3(Si ) 0.1732 4(Si ) 0.1732 - 5(C ) 0.1076 6(C ) 0.0372 7(C ) 0.1411 8(C ) 0.0211 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.3070 0.6930 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25572E+01 E=-0.12959E-01 ( -0.353eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00000 - px pz py - 1 Si 1 0.17324 -0.38284 0.12459 -0.10560 - s - 2 Si 0 0.00000 -0.00001 - px pz py - 2 Si 1 0.17324 0.38284 0.12459 0.10560 + 2 Si 1 0.17324 0.29011 -0.16089 0.25137 s 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17324 0.38284 -0.12460 -0.10560 + 3 Si 1 0.17324 0.29011 0.16089 -0.25137 s - 4 Si 0 0.00000 0.00001 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17324 -0.38284 -0.12460 0.10560 + 4 Si 1 0.17324 -0.29011 0.16089 0.25137 s - 5 C 0 0.05866 0.24219 + 5 C 0 0.21860 0.46754 px pz py - 5 C 1 0.00000 -0.00001 -0.00002 0.00000 + 5 C 1 0.00000 -0.00000 -0.00000 0.00000 s - 6 C 0 0.16652 -0.40806 + 6 C 0 0.06418 -0.25335 px pz py - 6 C 1 0.00000 0.00002 0.00002 -0.00001 + 6 C 1 0.00000 0.00000 -0.00000 0.00000 s - 7 C 0 0.01032 -0.10161 + 7 C 0 0.01766 -0.13288 px pz py - 7 C 1 0.00000 -0.00004 0.00001 0.00000 + 7 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 8 C 0 0.07155 0.26748 + 8 C 0 0.00661 -0.08131 px pz py - 8 C 1 0.00000 0.00003 0.00004 -0.00000 + 8 C 1 0.00000 -0.00000 0.00000 0.00000 === DISTRIBUTION === 1(Si ) 0.1732 2(Si ) 0.1732 3(Si ) 0.1732 4(Si ) 0.1732 - 5(C ) 0.0587 6(C ) 0.1665 7(C ) 0.0103 8(C ) 0.0715 + 5(C ) 0.2186 6(C ) 0.0642 7(C ) 0.0177 8(C ) 0.0066 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.3070 0.6930 0.0000 0.0000 + 0.3071 0.6929 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25572E+01 E=-0.12959E-01 ( -0.353eV) +*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25571E+01 E=-0.12963E-01 ( -0.353eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00001 + 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17324 -0.08859 0.06766 0.40101 + 1 Si 1 0.17324 -0.00506 0.35316 -0.22020 s - 2 Si 0 0.00000 0.00003 + 2 Si 0 0.00000 -0.00001 px pz py - 2 Si 1 0.17324 0.08859 0.06766 -0.40102 + 2 Si 1 0.17324 0.00506 0.35316 0.22020 s - 3 Si 0 0.00000 -0.00001 + 3 Si 0 0.00000 0.00000 px pz py - 3 Si 1 0.17324 0.08859 -0.06766 0.40101 + 3 Si 1 0.17324 0.00506 -0.35316 -0.22020 s - 4 Si 0 0.00000 -0.00003 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17324 -0.08859 -0.06766 -0.40102 + 4 Si 1 0.17324 -0.00506 -0.35316 0.22020 s - 5 C 0 0.06401 -0.25300 + 5 C 0 0.00725 -0.08514 px pz py - 5 C 1 0.00000 -0.00003 0.00003 0.00001 + 5 C 1 0.00000 0.00000 -0.00000 0.00001 s - 6 C 0 0.02655 0.16293 + 6 C 0 0.14825 -0.38503 px pz py - 6 C 1 0.00000 0.00003 0.00004 0.00000 + 6 C 1 0.00000 -0.00000 0.00000 -0.00000 s - 7 C 0 0.07889 -0.28087 + 7 C 0 0.14311 0.37830 px pz py - 7 C 1 0.00000 0.00002 -0.00004 0.00001 + 7 C 1 0.00000 -0.00000 0.00000 0.00000 s - 8 C 0 0.13760 0.37094 + 8 C 0 0.00844 0.09187 px pz py - 8 C 1 0.00000 -0.00002 -0.00002 0.00002 + 8 C 1 0.00000 0.00000 0.00000 -0.00001 === DISTRIBUTION === 1(Si ) 0.1732 2(Si ) 0.1732 3(Si ) 0.1732 4(Si ) 0.1732 - 5(C ) 0.0640 6(C ) 0.0265 7(C ) 0.0789 8(C ) 0.1376 + 5(C ) 0.0072 6(C ) 0.1483 7(C ) 0.1431 8(C ) 0.0084 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.3070 0.6930 0.0000 0.0000 + 0.3071 0.6929 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25571E+01 E=-0.12963E-01 ( -0.353eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.17324 -0.29841 0.15043 0.24811 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.17324 0.29841 0.15043 -0.24811 + s + 3 Si 0 0.00000 0.00000 + px pz py + 3 Si 1 0.17324 0.29841 -0.15043 0.24811 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17324 -0.29841 -0.15043 -0.24811 + s + 5 C 0 0.00444 -0.06665 + px pz py + 5 C 1 0.00000 0.00000 0.00000 -0.00000 + s + 6 C 0 0.01785 -0.13362 + px pz py + 6 C 1 0.00000 0.00000 0.00000 -0.00000 + s + 7 C 0 0.06952 -0.26367 + px pz py + 7 C 1 0.00000 -0.00000 -0.00000 0.00000 + s + 8 C 0 0.21524 0.46394 + px pz py + 8 C 1 0.00000 -0.00000 -0.00000 0.00000 + + +=== DISTRIBUTION === + + 1(Si ) 0.1732 2(Si ) 0.1732 3(Si ) 0.1732 4(Si ) 0.1732 + 5(C ) 0.0044 6(C ) 0.0179 7(C ) 0.0695 8(C ) 0.2152 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3071 0.6929 0.0000 0.0000 ------------------------------------------------------------------------------ @@ -16571,15 +16669,15 @@ NO ATOM L POPULATION s 2 Si 0 0.15189 -0.38973 px pz py - 2 Si 1 0.00000 0.00000 0.00000 0.00001 + 2 Si 1 0.00000 0.00000 0.00000 0.00000 s 3 Si 0 0.15189 -0.38973 px pz py - 3 Si 1 0.00000 -0.00000 0.00000 0.00000 + 3 Si 1 0.00000 -0.00000 0.00000 -0.00000 s 4 Si 0 0.15189 -0.38973 px pz py - 4 Si 1 0.00000 0.00000 -0.00000 -0.00001 + 4 Si 1 0.00000 0.00000 0.00000 -0.00000 s 5 C 0 0.09811 -0.31323 px pz py @@ -16591,11 +16689,11 @@ NO ATOM L POPULATION s 7 C 0 0.09811 -0.31323 px pz py - 7 C 1 0.00000 -0.00000 -0.00000 0.00000 + 7 C 1 0.00000 0.00000 -0.00000 -0.00000 s 8 C 0 0.09811 -0.31323 px pz py - 8 C 1 0.00000 0.00000 -0.00000 -0.00000 + 8 C 1 0.00000 0.00000 -0.00000 0.00000 === DISTRIBUTION === @@ -16608,30 +16706,30 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51143 0.34544 1.16599 - 1 Si DOWN 1.51143 0.34544 1.16599 - 2 Si UP 1.51144 0.34544 1.16600 - 2 Si DOWN 1.51144 0.34544 1.16600 - 3 Si UP 1.51144 0.34544 1.16600 - 3 Si DOWN 1.51144 0.34544 1.16600 - 4 Si UP 1.51145 0.34544 1.16601 - 4 Si DOWN 1.51145 0.34544 1.16601 - 5 C UP 2.48856 0.32840 2.16016 - 5 C DOWN 2.48856 0.32840 2.16016 - 6 C UP 2.48856 0.32840 2.16016 - 6 C DOWN 2.48856 0.32840 2.16016 - 7 C UP 2.48856 0.32840 2.16016 - 7 C DOWN 2.48856 0.32840 2.16016 - 8 C UP 2.48856 0.32840 2.16016 - 8 C DOWN 2.48856 0.32840 2.16016 + 1 Si UP 1.51145 0.34545 1.16600 + 1 Si DOWN 1.51145 0.34545 1.16600 + 2 Si UP 1.51145 0.34545 1.16600 + 2 Si DOWN 1.51145 0.34545 1.16600 + 3 Si UP 1.51145 0.34545 1.16600 + 3 Si DOWN 1.51145 0.34545 1.16600 + 4 Si UP 1.51145 0.34545 1.16600 + 4 Si DOWN 1.51145 0.34545 1.16600 + 5 C UP 2.48855 0.32840 2.16015 + 5 C DOWN 2.48855 0.32840 2.16015 + 6 C UP 2.48855 0.32840 2.16015 + 6 C DOWN 2.48855 0.32840 2.16015 + 7 C UP 2.48855 0.32840 2.16015 + 7 C DOWN 2.48855 0.32840 2.16015 + 8 C UP 2.48855 0.32840 2.16014 + 8 C DOWN 2.48855 0.32840 2.16014 @@ -16641,7 +16739,7 @@ NO ATOM SPIN TOTAL s p d f UP 16.85% 83.15% 0.00% 0.00% UP 16.85% 83.15% 0.00% 0.00% TOTAL 16.85% 83.15% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -16650,72 +16748,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -2.833 4.000 1.167 - 2 Si -2.833 4.000 1.167 - 3 Si -2.833 4.000 1.167 - 4 Si -2.833 4.000 1.167 - 5 C -5.166 4.000 -1.166 - 6 C -5.168 4.000 -1.168 - 7 C -5.167 4.000 -1.167 - 8 C -5.167 4.000 -1.167 - Total Q -32.000 32.000 -0.000 - - + 1 Si -2.586 4.000 1.414 + 2 Si -2.586 4.000 1.414 + 3 Si -2.586 4.000 1.414 + 4 Si -2.586 4.000 1.414 + 5 C -5.414 4.000 -1.414 + 6 C -5.414 4.000 -1.414 + 7 C -5.414 4.000 -1.414 + 8 C -5.414 4.000 -1.414 + Total Q -32.000 32.000 0.000 + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -3.096 7.711 -7.448 - 2 Si 4.000 -3.092 7.704 -7.444 - 3 Si 4.000 -3.092 7.704 -7.445 - 4 Si 4.000 -3.089 7.699 -7.442 - 5 C 4.000 0.831 -0.724 -5.273 - 6 C 4.000 0.798 -0.664 -5.302 - 7 C 4.000 0.808 -0.683 -5.292 - 8 C 4.000 0.808 -0.684 -5.291 + 1 Si 4.000 2.149 -1.371 -3.364 + 2 Si 4.000 2.149 -1.371 -3.364 + 3 Si 4.000 2.149 -1.371 -3.364 + 4 Si 4.000 2.149 -1.371 -3.364 + 5 C 4.000 1.983 -2.339 -5.058 + 6 C 4.000 1.983 -2.339 -5.058 + 7 C 4.000 1.983 -2.340 -5.058 + 8 C 4.000 1.983 -2.340 -5.058 === Electric Field at Atoms === - 1 Si Atomic Electric Field =( -0.00000 -0.00001 -0.00000 ) - (ion) =( 0.00000 0.00001 0.00001 ) - (electronic) =( -0.00000 -0.00002 -0.00002 ) - 2 Si Atomic Electric Field =( 0.00000 0.00003 0.00000 ) - (ion) =( -0.00000 -0.00008 -0.00001 ) - (electronic) =( 0.00001 0.00011 0.00002 ) - 3 Si Atomic Electric Field =( -0.00000 0.00001 0.00000 ) - (ion) =( 0.00000 -0.00001 -0.00000 ) - (electronic) =( -0.00001 0.00002 0.00000 ) - 4 Si Atomic Electric Field =( 0.00000 -0.00003 -0.00000 ) - (ion) =( -0.00000 0.00008 0.00000 ) - (electronic) =( 0.00000 -0.00011 -0.00000 ) - 5 C Atomic Electric Field =( 0.00000 -0.00003 -0.00004 ) - (ion) =( 0.00001 0.00001 0.00000 ) - (electronic) =( -0.00000 -0.00004 -0.00004 ) - 6 C Atomic Electric Field =( 0.00002 0.00003 0.00000 ) - (ion) =( 0.00000 -0.00001 0.00002 ) - (electronic) =( 0.00002 0.00004 -0.00001 ) - 7 C Atomic Electric Field =( -0.00001 -0.00002 0.00004 ) - (ion) =( -0.00001 0.00001 -0.00000 ) - (electronic) =( 0.00000 -0.00004 0.00004 ) - 8 C Atomic Electric Field =( -0.00002 0.00002 0.00000 ) - (ion) =( -0.00000 -0.00001 -0.00002 ) - (electronic) =( -0.00002 0.00004 0.00002 ) + 1 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) + (ion) =( 0.00000 0.00000 0.00001 ) + (electronic) =( -0.00000 -0.00000 -0.00001 ) + 2 Si Atomic Electric Field =( 0.00000 0.00000 0.00001 ) + (ion) =( -0.00000 -0.00000 -0.00001 ) + (electronic) =( 0.00000 0.00000 0.00002 ) + 3 Si Atomic Electric Field =( 0.00000 -0.00000 0.00000 ) + (ion) =( 0.00000 0.00000 -0.00000 ) + (electronic) =( 0.00000 -0.00000 0.00001 ) + 4 Si Atomic Electric Field =( 0.00000 -0.00000 0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00001 -0.00000 ) + 5 C Atomic Electric Field =( -0.00000 -0.00001 -0.00000 ) + (ion) =( -0.00000 -0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00001 -0.00000 ) + 6 C Atomic Electric Field =( 0.00001 0.00001 0.00000 ) + (ion) =( 0.00000 0.00000 0.00000 ) + (electronic) =( 0.00001 0.00001 0.00000 ) + 7 C Atomic Electric Field =( -0.00001 0.00001 0.00000 ) + (ion) =( -0.00000 0.00000 0.00000 ) + (electronic) =( -0.00001 0.00001 0.00000 ) + 8 C Atomic Electric Field =( 0.00000 -0.00001 -0.00000 ) + (ion) =( 0.00000 -0.00000 0.00000 ) + (electronic) =( 0.00000 -0.00001 -0.00000 ) output psi filename:./SiC.stress.movecs @@ -16723,90 +16821,95 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.479176E+00 - main loop : 0.442505E+00 - epilogue : 0.301110E+00 - total : 0.122279E+01 - cputime/step: 0.122918E-01 ( 36 evalulations, 16 linesearches) + prologue : 0.132589E+00 + main loop : 0.630866E+00 + epilogue : 0.159081E+00 + total : 0.922537E+00 + cputime/step: 0.600825E-02 ( 105 evalulations, 12 linesearches) Time spent doing total step percent - total time : 0.122358E+01 0.339884E-01 100.0 % - i/o time : 0.372224E+00 0.103396E-01 30.4 % - FFTs : 0.112324E-01 0.312010E-03 0.9 % - dot products : 0.434736E-01 0.120760E-02 3.6 % - geodesic : 0.834143E-01 0.231706E-02 6.8 % - ffm_dgemm : 0.980596E-02 0.272388E-03 0.8 % - fmf_dgemm : 0.653125E-01 0.181424E-02 5.3 % - m_diagonalize : 0.179909E-02 0.499747E-04 0.1 % - exchange correlation : 0.275946E-01 0.766516E-03 2.3 % - local pseudopotentials : 0.920296E-04 0.255638E-05 0.0 % - non-local pseudopotentials : 0.770252E-01 0.213959E-02 6.3 % - hartree potentials : 0.103375E-02 0.287153E-04 0.1 % - ion-ion interaction : 0.996411E-01 0.276781E-02 8.1 % - structure factors : 0.258553E-01 0.718201E-03 2.1 % - phase factors : 0.178804E-04 0.496678E-06 0.0 % - masking and packing : 0.270005E-01 0.750013E-03 2.2 % - queue fft : 0.113869E+00 0.316303E-02 9.3 % - queue fft (serial) : 0.788581E-01 0.219050E-02 6.4 % - queue fft (message passing): 0.313250E-01 0.870139E-03 2.6 % - - >>> JOB COMPLETED AT Fri May 17 10:59:36 2013 <<< + total time : 0.924548E+00 0.880522E-02 100.0 % + i/o time : 0.125971E+00 0.119973E-02 13.6 % + FFTs : 0.319247E-01 0.304045E-03 3.5 % + dot products : 0.462644E-01 0.440614E-03 5.0 % + geodesic : 0.657219E-01 0.625923E-03 7.1 % + ffm_dgemm : 0.165420E-02 0.157542E-04 0.2 % + fmf_dgemm : 0.161846E-01 0.154139E-03 1.8 % + mmm_dgemm : 0.531606E-03 0.506291E-05 0.1 % + m_diagonalize : 0.107849E-02 0.102713E-04 0.1 % + exchange correlation : 0.296566E-01 0.282444E-03 3.2 % + local pseudopotentials : 0.489170E-04 0.465876E-06 0.0 % + non-local pseudopotentials : 0.385869E-01 0.367495E-03 4.2 % + hartree potentials : 0.186823E-02 0.177927E-04 0.2 % + ion-ion interaction : 0.126770E-01 0.120733E-03 1.4 % + structure factors : 0.209239E-01 0.199275E-03 2.3 % + phase factors : 0.159030E-04 0.151457E-06 0.0 % + masking and packing : 0.119260E+00 0.113581E-02 12.9 % + queue fft : 0.395734E+00 0.376890E-02 42.8 % + queue fft (serial) : 0.853112E-01 0.812488E-03 9.2 % + queue fft (message passing): 0.305759E+00 0.291199E-02 33.1 % + non-local psp FFM : 0.245673E-01 0.233974E-03 2.7 % + non-local psp FMF : 0.896019E-02 0.853351E-04 1.0 % + non-local psp FFM A : 0.188394E-02 0.179422E-04 0.2 % + non-local psp FFM B : 0.181214E-01 0.172585E-03 2.0 % + + >>> JOB COMPLETED AT Mon Jan 16 17:52:03 2023 <<< Line search: - step= 1.00 grad=-6.1D-07 hess= 7.4D-08 energy= -38.356842 mode=restrict - new step= 4.00 predicted energy= -38.356842 + step= 1.00 grad=-5.5D-07 hess= 8.1D-08 energy= -38.356842 mode=downhill + new step= 3.41 predicted energy= -38.356842 -------- Step 6 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 4.08692171 4.08688885 4.08688532 - 2 Si 14.0000 0.00001595 0.00025573 4.08695149 - 3 Si 14.0000 8.17383619 4.08697813 8.17384638 - 4 Si 14.0000 4.08693001 8.17361188 8.17383997 - 5 C 6.0000 6.13051718 6.13042227 6.13018652 - 6 C 6.0000 2.04361435 2.04348039 6.13061026 - 7 C 6.0000 2.04329566 6.13045849 2.04361218 - 8 C 6.0000 6.13028218 2.04341629 2.04323832 - + 1 Si 14.0000 4.08704176 4.08704708 4.08699144 + 2 Si 14.0000 0.00000688 0.00002377 4.08711499 + 3 Si 14.0000 8.17409358 4.08704493 0.00002191 + 4 Si 14.0000 4.08705954 8.17406935 8.17408615 + 5 C 6.0000 6.13056055 6.13049641 6.13055118 + 6 C 6.0000 2.04359287 2.04358249 6.13061674 + 7 C 6.0000 2.04346656 6.13063760 2.04354828 + 8 C 6.0000 6.13059538 2.04345361 2.04352599 + Lattice Parameters ------------------ - + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 8.174 -0.000 0.000 > - a2=< -0.000 8.174 0.000 > - a3=< 0.000 0.000 8.174 > + + a1=< 8.174 0.000 -0.000 > + a2=< 0.000 8.174 0.000 > + a3=< -0.000 0.000 8.174 > a= 8.174 b= 8.174 c= 8.174 alpha= 90.000 beta= 90.000 gamma= 90.000 - omega= 546.1 - + omega= 546.2 + reciprocal lattice vectors in a.u. - - b1=< 0.769 0.000 -0.000 > - b2=< 0.000 0.769 -0.000 > - b3=< -0.000 -0.000 0.769 > - + + b1=< 0.769 -0.000 0.000 > + b2=< -0.000 0.769 -0.000 > + b3=< 0.000 -0.000 0.769 > + Atomic Mass ----------- - + Si 27.976930 C 12.000000 - - + + **************************************************** * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -16817,13 +16920,15 @@ Time spent doing total step percent * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri May 17 10:59:36 2013 <<< + >>> JOB STARTED AT Mon Jan 16 17:52:03 2023 <<< ================ input data ======================== - pseudopotential is not correctly formatted:Si.vpp - + pseudopotential is not correctly formatted: + Si.vpp + Generated formatted_filename: ./Si.vpp - pseudopotential is not correctly formatted:C.vpp - + pseudopotential is not correctly formatted: + C.vpp + Generated formatted_filename: ./C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set @@ -16837,18 +16942,11 @@ Time spent doing total step percent input psi filename:./SiC.stress.movecs - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - - number of processors used: 1 - processor grid : 1 x 1 + number of processors used: 2 + processor grid : 2 x 1 parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 parallel io : off options: @@ -16864,7 +16962,7 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 1.059 1.286 1.286 - + 2: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 @@ -16872,36 +16970,36 @@ Time spent doing total step percent local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - + total charge: 0.000 atomic composition: Si : 4 C : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default - lattice: a1=< 8.174 -0.000 0.000 > - a2=< -0.000 8.174 0.000 > - a3=< 0.000 0.000 8.174 > - reciprocal: b1=< 0.769 0.000 -0.000 > - b2=< 0.000 0.769 -0.000 > - b3=< -0.000 -0.000 0.769 > + lattice: a1=< 8.174 0.000 -0.000 > + a2=< 0.000 8.174 0.000 > + a3=< -0.000 0.000 8.174 > + reciprocal: b1=< 0.769 -0.000 0.000 > + b2=< -0.000 0.769 -0.000 > + b3=< 0.000 -0.000 0.769 > lattice: a= 8.174 b= 8.174 c= 8.174 alpha= 90.000 beta= 90.000 gamma= 90.000 - omega= 546.1 + omega= 546.2 - density cutoff= 18.901 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 18.901 fft= 16x 16x 16( 1052 waves 1052 per task) - ewald summation: cut radius= 2.60 and 8 - madelung= 1.76011888 + density cutoff= 18.901 fft= 16x 16x 16( 1052 waves 526 per task) + wavefnc cutoff= 18.901 fft= 16x 16x 16( 1052 waves 526 per task) + Ewald summation: cut radius= 2.60 and 8 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 5.07080328) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-11 (energy) 0.100E-11 (density) maximum iterations = 1000 ( 10 inner 100 outer ) @@ -16912,108 +17010,112 @@ Time spent doing total step percent ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri May 17 10:59:36 2013 <<< + >>> ITERATION STARTED AT Mon Jan 16 17:52:04 2023 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.3835684212E+02 -0.23321E-07 0.44528E-06 - 20 -0.3835684226E+02 -0.91877E-08 0.10433E-07 - 30 -0.3835684232E+02 -0.30912E-08 0.67353E-08 - 40 -0.3835684232E+02 -0.85740E-09 0.16074E-09 + 10 -0.3835684216E+02 -0.10658E-13 0.13259E-06 + 20 -0.3835684226E+02 -0.76112E-09 0.17981E-07 + - 10 steepest descent iterations performed + 30 -0.3835684227E+02 0.10658E-13 0.75894E-09 + *** energy going up. iteration not terminated + - 10 steepest descent iterations performed + 40 -0.3835684228E+02 -0.10593E-09 0.52436E-09 + - 10 steepest descent iterations performed + 50 -0.3835684228E+02 -0.17764E-14 0.58477E-10 + 60 -0.3835684228E+02 -0.30006E-10 0.54947E-10 + - 10 steepest descent iterations performed + 70 -0.3835684228E+02 -0.17764E-14 0.20043E-10 + 80 -0.3835684228E+02 -0.18652E-12 0.43580E-13 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri May 17 10:59:37 2013 <<< + >>> ITERATION ENDED AT Mon Jan 16 17:52:07 2023 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.3835684232E+02 ( -0.47946E+01/ion) - total orbital energy: 0.5061258115E+01 ( 0.31633E+00/electron) - hartree energy : 0.5025790530E+01 ( 0.31411E+00/electron) - exc-corr energy : -0.1232368073E+02 ( -0.77023E+00/electron) - ion-ion energy : -0.4217781558E+02 ( -0.52722E+01/ion) + total energy : -0.3835684228E+02 ( -0.47946E+01/ion) + total orbital energy: 0.5060166219E+01 ( 0.31626E+00/electron) + hartree energy : 0.5025879981E+01 ( 0.31412E+00/electron) + exc-corr energy : -0.1232340943E+02 ( -0.77021E+00/electron) + ion-ion energy : -0.4217654841E+02 ( -0.52721E+01/ion) - kinetic (planewave) : 0.2432337649E+02 ( 0.15202E+01/electron) - V_local (planewave) : -0.1579907665E+02 ( -0.98744E+00/electron) - V_nl (planewave) : 0.2594563616E+01 ( 0.16216E+00/electron) - V_Coul (planewave) : 0.1005158106E+02 ( 0.62822E+00/electron) - V_xc. (planewave) : -0.1610918641E+02 ( -0.10068E+01/electron) - Virial Coefficient : -0.7919179471E+00 + kinetic (planewave) : 0.2432239747E+02 ( 0.15201E+01/electron) + V_local (planewave) : -0.1579971703E+02 ( -0.98748E+00/electron) + V_nl (planewave) : 0.2594555134E+01 ( 0.16216E+00/electron) + V_Coul (planewave) : 0.1005175996E+02 ( 0.62823E+00/electron) + V_xc. (planewave) : -0.1610882932E+02 ( -0.10068E+01/electron) + Virial Coefficient : -0.7919544640E+00 orbital energies: - 0.3692650E+00 ( 10.048eV) - 0.3692640E+00 ( 10.048eV) - 0.3692626E+00 ( 10.048eV) - 0.2442623E+00 ( 6.647eV) - 0.2442608E+00 ( 6.647eV) - 0.2442581E+00 ( 6.647eV) - 0.2442565E+00 ( 6.647eV) - 0.2442541E+00 ( 6.647eV) - 0.2442526E+00 ( 6.647eV) - 0.6875098E-01 ( 1.871eV) - 0.6875039E-01 ( 1.871eV) - 0.6875011E-01 ( 1.871eV) - -0.1279367E-01 ( -0.348eV) - -0.1279368E-01 ( -0.348eV) - -0.1279369E-01 ( -0.348eV) - -0.2105775E+00 ( -5.730eV) + 0.3692225E+00 ( 10.047eV) + 0.3692221E+00 ( 10.047eV) + 0.3692211E+00 ( 10.047eV) + 0.2442236E+00 ( 6.646eV) + 0.2442229E+00 ( 6.646eV) + 0.2442219E+00 ( 6.646eV) + 0.2442216E+00 ( 6.646eV) + 0.2442207E+00 ( 6.646eV) + 0.2442201E+00 ( 6.646eV) + 0.6871925E-01 ( 1.870eV) + 0.6871917E-01 ( 1.870eV) + 0.6871915E-01 ( 1.870eV) + -0.1282587E-01 ( -0.349eV) + -0.1282591E-01 ( -0.349eV) + -0.1282592E-01 ( -0.349eV) + -0.2105933E+00 ( -5.731eV) - Total PSPW energy : -0.3835684232E+02 + Total PSPW energy : -0.3835684228E+02 === Spin Contamination === - - = 0.0000000000000000 - = 0.0000000000000000 - + + = 0.000000000000000 + = 0.000000000000000 + == Center of Charge == -spin up ( 0.0000, 0.0000, -0.0000 ) -spin down ( 0.0000, 0.0000, -0.0000 ) - total ( 0.0000, 0.0000, -0.0000 ) -ionic ( 0.0000, 0.0000, -0.0000 ) -crystal ( 0.0000, 0.0000, -0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0001, -0.0002 ) au -|mu| = 0.0003 au, 0.0007 Debye +spin up ( 0.0000, -0.0000, 0.0000 ) +spin down ( 0.0000, -0.0000, 0.0000 ) + total ( 0.0000, -0.0000, 0.0000 ) +ionic ( 0.0000, 1.0218, 0.0000 ) == Molecular Dipole wrt Center of Mass == -mu = ( 0.0000, 0.0001, -0.0002 ) au -|mu| = 0.0003 au, 0.0007 Debye +mu = ( 0.0001, 32.6963, -0.0000 ) au +|mu| = 32.6963 au, 83.1009 Debye -Translation force removed: ( -0.00000 -0.00000 0.00000) +Translation force removed: ( -0.00000 0.00000 -0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( 0.00000 0.00001 0.00000 ) - 2 Si ( -0.00000 -0.00003 -0.00001 ) - 3 Si ( 0.00000 -0.00000 -0.00000 ) - 4 Si ( -0.00000 0.00003 -0.00000 ) - 5 C ( -0.00002 -0.00001 0.00004 ) - 6 C ( -0.00003 -0.00001 -0.00004 ) - 7 C ( 0.00003 -0.00002 -0.00002 ) - 8 C ( 0.00002 0.00001 0.00004 ) - C.O.M. ( -0.00000 -0.00000 0.00000 ) + 1 Si ( 0.000002 -0.000001 0.000013 ) + 2 Si ( -0.000000 -0.000006 -0.000010 ) + 3 Si ( 0.000002 -0.000001 -0.000001 ) + 4 Si ( -0.000001 0.000004 0.000005 ) + 5 C ( 0.000006 0.000037 0.000012 ) + 6 C ( -0.000033 -0.000029 -0.000020 ) + 7 C ( 0.000030 -0.000033 -0.000009 ) + 8 C ( -0.000011 0.000034 0.000001 ) + C.O.M. ( 0.000000 0.000000 -0.000000 ) =============================================== - |F| = 0.102555E-03 - |F|/nion = 0.128193E-04 - max|Fatom|= 0.486003E-04 ( 0.002eV/Angstrom) + |F| = 0.868850E-04 + |F|/nion = 0.108606E-04 + max|Fatom|= 0.480491E-04 ( 0.002eV/Angstrom) - pseudopotential is not correctly formatted:Si.vpp2 - + pseudopotential is not correctly formatted: + Si.vpp2 + Outputing formatted_stress_filename: ./Si.vpp2 - pseudopotential is not correctly formatted:C.vpp2 - + pseudopotential is not correctly formatted: + C.vpp2 + Outputing formatted_stress_filename: ./C.vpp2 @@ -17023,69 +17125,71 @@ Translation force removed: ( -0.00000 -0.00000 0.00000) ============= total gradient ============== - S = ( 0.00007 -0.00000 0.00000 ) - ( -0.00000 0.00007 0.00000 ) - ( 0.00000 0.00000 0.00007 ) + S = ( 0.00012 -0.00000 0.00000 ) + ( -0.00000 0.00012 0.00000 ) + ( 0.00000 0.00000 0.00012 ) =================================================== - |S| = 0.11500E-03 - pressure = 0.664E-04 au - = 0.195E-01 Mbar - = 0.195E+01 GPa - = 0.193E+05 atm + |S| = 0.21136E-03 + pressure = 0.122E-03 au + = 0.359E-01 Mbar + = 0.359E+01 GPa + = 0.354E+05 atm - - dE/da = 0.00007 - dE/db = 0.00007 - dE/dc = 0.00007 + + dE/da = 0.00012 + dE/db = 0.00012 + dE/dc = 0.00012 dE/dalpha = -0.00000 dE/dbeta = -0.00000 dE/dgamma = 0.00000 - - atomic orbitals are not correctly formatted:Si.aorb - + + atomic orbitals are not correctly formatted: + Si.aorb + Generated formatted atomic orbitals, filename: ./Si.aorb - atomic orbitals are not correctly formatted:C.aorb - + atomic orbitals are not correctly formatted: + C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb - + Generated formatted atomic orbitals, filename: ./Si.aorb - + Generated formatted atomic orbitals, filename: ./C.aorb - - - + + + ************************************************************* ** ** ** PSPW Mulliken analysis ** ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Fri May 17 10:59 ** + ** Mon Jan 16 17:52 ** ** ** ************************************************************* == XYZ OUTPUT == - - 8 - -Si 2.162705 2.162688 2.162686 -Si 0.000008 0.000135 -2.162692 -Si -0.000007 -2.162678 -0.000002 -Si -2.162703 -0.000125 -0.000005 -C -1.081284 -1.081334 -1.081459 -C 1.081433 1.081363 -1.081235 -C 1.081265 -1.081315 1.081432 -C -1.081408 1.081329 1.081234 + + 8 + +Si 2.162768 2.162771 2.162742 +Si 0.000004 0.000011 -2.162735 +Si -0.000000 2.162769 0.000012 +Si -2.162765 -0.000016 -0.000005 +C -1.081391 -1.081428 -1.081396 +C 1.081423 1.081415 -1.081361 +C 1.081355 -1.081350 1.081397 +C -1.081373 1.081348 1.081388 == Atomic Orbital Expansion == Si nodamping C nodamping - - + + ===================================================== | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | ===================================================== @@ -17097,47 +17201,47 @@ C -1.081408 1.081329 1.081234 ------------------------------------------------------------------------------ -*** ORBITAL= 1*** SPIN=BOTH SUM= 0.69590E+00 E= 0.36927E+00 ( 10.048eV) +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.69592E+00 E= 0.36922E+00 ( 10.047eV) NO ATOM L POPULATION s - 1 Si 0 0.00000 0.00000 + 1 Si 0 0.00000 -0.00000 px pz py - 1 Si 1 0.01316 -0.08341 -0.06901 0.03797 + 1 Si 1 0.01315 0.08376 -0.01446 0.07696 s - 2 Si 0 0.00000 0.00001 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.01313 -0.08317 -0.06907 0.03797 + 2 Si 1 0.01316 0.08380 -0.01445 0.07700 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.01315 -0.08314 -0.06923 0.03796 + 3 Si 1 0.01316 0.08379 -0.01446 0.07698 s - 4 Si 0 0.00000 -0.00001 + 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.01317 -0.08336 -0.06915 0.03798 + 4 Si 1 0.01315 0.08378 -0.01446 0.07698 s 5 C 0 0.00000 -0.00001 px pz py - 5 C 1 0.23685 0.35338 0.29328 -0.16112 + 5 C 1 0.23684 -0.35550 0.06134 -0.32665 s 6 C 0 0.00000 0.00002 px pz py - 6 C 1 0.23682 0.35335 0.29328 -0.16110 + 6 C 1 0.23685 -0.35551 0.06133 -0.32665 s - 7 C 0 0.00000 0.00002 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.23685 0.35335 0.29331 -0.16112 + 7 C 1 0.23685 -0.35551 0.06134 -0.32665 s - 8 C 0 0.00000 -0.00002 + 8 C 0 0.00000 -0.00001 px pz py - 8 C 1 0.23686 0.35338 0.29330 -0.16113 + 8 C 1 0.23685 -0.35551 0.06134 -0.32665 === DISTRIBUTION === - 1(Si ) 0.0132 2(Si ) 0.0131 3(Si ) 0.0131 4(Si ) 0.0132 - 5(C ) 0.2369 6(C ) 0.2368 7(C ) 0.2369 8(C ) 0.2369 + 1(Si ) 0.0131 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0132 + 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2368 == ANGULAR MOMENTUM POPULATIONS === @@ -17149,761 +17253,761 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 2*** SPIN=BOTH SUM= 0.69590E+00 E= 0.36926E+00 ( 10.048eV) +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.69592E+00 E= 0.36922E+00 ( 10.047eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.01315 -0.02435 0.10234 0.04571 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.01315 -0.02432 0.10234 0.04570 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.01315 -0.02433 0.10234 0.04570 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.01316 -0.02435 0.10234 0.04571 + s + 5 C 0 0.00000 -0.00001 + px pz py + 5 C 1 0.23685 0.10328 -0.43425 -0.19393 + s + 6 C 0 0.00000 0.00001 + px pz py + 6 C 1 0.23685 0.10326 -0.43425 -0.19394 + s + 7 C 0 0.00000 0.00001 + px pz py + 7 C 1 0.23684 0.10326 -0.43424 -0.19393 + s + 8 C 0 0.00000 -0.00001 + px pz py + 8 C 1 0.23685 0.10328 -0.43425 -0.19394 + + +=== DISTRIBUTION === + + 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0132 + 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2368 8(C ) 0.2369 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.69592E+00 E= 0.36922E+00 ( 10.047eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.01316 0.07447 0.04973 -0.07171 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.01315 0.07444 0.04973 -0.07167 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.01315 0.07445 0.04972 -0.07169 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.01315 0.07445 0.04971 -0.07169 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.23684 -0.31590 -0.21098 0.30420 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.23684 -0.31591 -0.21098 0.30419 + s + 7 C 0 0.00000 -0.00002 + px pz py + 7 C 1 0.23685 -0.31591 -0.21099 0.30420 + s + 8 C 0 0.00000 0.00001 + px pz py + 8 C 1 0.23684 -0.31590 -0.21098 0.30419 + + +=== DISTRIBUTION === + + 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0132 + 5(C ) 0.2368 6(C ) 0.2368 7(C ) 0.2369 8(C ) 0.2368 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24422E+00 ( 6.646eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.09057 -0.20108 -0.09220 0.20404 + s + 2 Si 0 0.00000 -0.00000 + px pz py + 2 Si 1 0.10957 0.23726 0.09220 0.21160 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.10855 -0.23726 0.10307 -0.20405 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.09583 0.20107 -0.10307 -0.21160 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.14944 -0.25875 0.27050 0.09652 + s + 6 C 0 0.00000 0.00001 + px pz py + 6 C 1 0.15319 -0.24556 -0.27050 -0.14041 + s + 7 C 0 0.00000 0.00001 + px pz py + 7 C 1 0.13791 0.24556 0.26133 -0.09651 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.15496 0.25875 -0.26133 0.14041 + + +=== DISTRIBUTION === + + 1(Si ) 0.0906 2(Si ) 0.1096 3(Si ) 0.1085 4(Si ) 0.0958 + 5(C ) 0.1494 6(C ) 0.1532 7(C ) 0.1379 8(C ) 0.1550 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24422E+00 ( 6.646eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.10269 -0.24123 0.07617 0.19672 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.09231 -0.21018 -0.07617 -0.20574 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.09593 0.21018 0.11428 -0.19671 + s + 4 Si 0 0.00000 0.00000 + px pz py + 4 Si 1 0.11358 0.24124 -0.11428 0.20573 + s + 5 C 0 0.00000 0.00001 + px pz py + 5 C 1 0.15107 -0.11007 -0.22531 0.29697 + s + 6 C 0 0.00000 -0.00001 + px pz py + 6 C 1 0.12828 0.12101 0.22531 0.25073 + s + 7 C 0 0.00000 0.00001 + px pz py + 7 C 1 0.17200 -0.12102 0.26298 -0.29698 + s + 8 C 0 0.00000 -0.00001 + px pz py + 8 C 1 0.14414 0.11006 -0.26299 -0.25073 + + +=== DISTRIBUTION === + + 1(Si ) 0.1027 2(Si ) 0.0923 3(Si ) 0.0959 4(Si ) 0.1136 + 5(C ) 0.1511 6(C ) 0.1283 7(C ) 0.1720 8(C ) 0.1441 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 6*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24422E+00 ( 6.646eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00001 + px pz py + 1 Si 1 0.11889 -0.02457 0.30829 -0.15245 + s + 2 Si 0 0.00000 0.00001 + px pz py + 2 Si 1 0.11553 -0.00636 -0.30829 0.14297 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.08617 0.00635 0.25076 0.15246 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.08393 0.02457 -0.25076 -0.14298 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.14762 -0.33340 0.19028 -0.01614 + s + 6 C 0 0.00000 -0.00001 + px pz py + 6 C 1 0.15804 0.34491 -0.19027 0.05366 + s + 7 C 0 0.00000 -0.00001 + px pz py + 7 C 1 0.14750 -0.34490 -0.16818 0.01614 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.14232 0.33340 0.16817 -0.05367 + + +=== DISTRIBUTION === + + 1(Si ) 0.1189 2(Si ) 0.1155 3(Si ) 0.0862 4(Si ) 0.0839 + 5(C ) 0.1476 6(C ) 0.1580 7(C ) 0.1475 8(C ) 0.1423 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 7*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24422E+00 ( 6.646eV) NO ATOM L POPULATION s 1 Si 0 0.00000 -0.00001 px pz py - 1 Si 1 0.01316 -0.00645 0.06114 0.09687 - s - 2 Si 0 0.00000 0.00003 - px pz py - 2 Si 1 0.01315 -0.00667 0.06113 0.09679 - s - 3 Si 0 0.00000 0.00001 - px pz py - 3 Si 1 0.01316 -0.00672 0.06109 0.09686 - s - 4 Si 0 0.00000 -0.00003 - px pz py - 4 Si 1 0.01314 -0.00647 0.06110 0.09678 - s - 5 C 0 0.00000 0.00004 - px pz py - 5 C 1 0.23687 0.02795 -0.25936 -0.41087 - s - 6 C 0 0.00000 -0.00002 - px pz py - 6 C 1 0.23687 0.02786 -0.25936 -0.41088 - s - 7 C 0 0.00000 -0.00000 - px pz py - 7 C 1 0.23682 0.02786 -0.25930 -0.41086 - s - 8 C 0 0.00000 -0.00001 - px pz py - 8 C 1 0.23683 0.02796 -0.25930 -0.41087 - - -=== DISTRIBUTION === - - 1(Si ) 0.0132 2(Si ) 0.0131 3(Si ) 0.0132 4(Si ) 0.0131 - 5(C ) 0.2369 6(C ) 0.2369 7(C ) 0.2368 8(C ) 0.2368 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 3*** SPIN=BOTH SUM= 0.69590E+00 E= 0.36926E+00 ( 10.048eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00000 - px pz py - 1 Si 1 0.01316 0.07848 -0.06828 0.04836 - s - 2 Si 0 0.00000 0.00001 - px pz py - 2 Si 1 0.01317 0.07866 -0.06820 0.04832 - s - 3 Si 0 0.00000 -0.00000 - px pz py - 3 Si 1 0.01315 0.07870 -0.06799 0.04837 - s - 4 Si 0 0.00000 -0.00002 - px pz py - 4 Si 1 0.01313 0.07851 -0.06805 0.04831 - s - 5 C 0 0.00000 -0.00002 - px pz py - 5 C 1 0.23682 -0.33345 0.28907 -0.20511 - s - 6 C 0 0.00000 -0.00002 - px pz py - 6 C 1 0.23685 -0.33349 0.28907 -0.20512 - s - 7 C 0 0.00000 0.00004 - px pz py - 7 C 1 0.23687 -0.33348 0.28910 -0.20513 - s - 8 C 0 0.00000 0.00000 - px pz py - 8 C 1 0.23684 -0.33345 0.28911 -0.20511 - - -=== DISTRIBUTION === - - 1(Si ) 0.0132 2(Si ) 0.0132 3(Si ) 0.0132 4(Si ) 0.0131 - 5(C ) 0.2368 6(C ) 0.2369 7(C ) 0.2369 8(C ) 0.2368 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 4*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24426E+00 ( 6.647eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.10691 -0.16637 0.27868 0.03961 - s - 2 Si 0 0.00000 0.00001 - px pz py - 2 Si 1 0.14677 -0.26190 -0.27868 -0.02274 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.09639 0.26189 0.16199 -0.03961 - s - 4 Si 0 0.00000 0.00000 - px pz py - 4 Si 1 0.05444 0.16639 -0.16197 0.02274 - s - 5 C 0 0.00000 0.00001 - px pz py - 5 C 1 0.12194 -0.27757 -0.09577 0.18902 - s - 6 C 0 0.00000 -0.00002 - px pz py - 6 C 1 0.18457 0.25709 0.09577 0.33061 - s - 7 C 0 0.00000 -0.00001 - px pz py - 7 C 1 0.10223 -0.25709 -0.02013 -0.18902 - s - 8 C 0 0.00000 0.00000 - px pz py - 8 C 1 0.18675 0.27756 0.02011 -0.33061 - - -=== DISTRIBUTION === - - 1(Si ) 0.1069 2(Si ) 0.1468 3(Si ) 0.0964 4(Si ) 0.0544 - 5(C ) 0.1219 6(C ) 0.1846 7(C ) 0.1022 8(C ) 0.1867 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 5*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24426E+00 ( 6.647eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00000 - px pz py - 1 Si 1 0.12078 -0.28386 -0.17868 0.09101 + 1 Si 1 0.09792 0.04732 -0.28266 -0.12563 s 2 Si 0 0.00000 -0.00001 px pz py - 2 Si 1 0.05590 0.14841 0.17871 0.04404 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.08781 -0.14844 0.23978 -0.09101 - s - 4 Si 0 0.00000 -0.00001 - px pz py - 4 Si 1 0.14001 0.28384 -0.23980 -0.04405 - s - 5 C 0 0.00000 0.00002 - px pz py - 5 C 1 0.18172 -0.11899 0.23375 0.33604 - s - 6 C 0 0.00000 0.00002 - px pz py - 6 C 1 0.08614 -0.04486 -0.23376 -0.17172 - s - 7 C 0 0.00000 -0.00001 - px pz py - 7 C 1 0.19945 0.04488 0.29073 -0.33603 - s - 8 C 0 0.00000 -0.00002 - px pz py - 8 C 1 0.12817 0.11900 -0.29073 0.17172 - - -=== DISTRIBUTION === - - 1(Si ) 0.1208 2(Si ) 0.0559 3(Si ) 0.0878 4(Si ) 0.1400 - 5(C ) 0.1817 6(C ) 0.0861 7(C ) 0.1995 8(C ) 0.1282 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 6*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24426E+00 ( 6.647eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00001 - px pz py - 1 Si 1 0.19448 0.05391 0.00982 0.43758 - s - 2 Si 0 0.00000 0.00000 - px pz py - 2 Si 1 0.00046 -0.00939 -0.00983 -0.01659 - s - 3 Si 0 0.00000 0.00001 - px pz py - 3 Si 1 0.19898 0.00941 -0.08607 -0.43759 - s - 4 Si 0 0.00000 0.00000 - px pz py - 4 Si 1 0.01059 -0.05391 0.08607 0.01659 - s - 5 C 0 0.00000 -0.00001 - px pz py - 5 C 1 0.14955 -0.20915 -0.31394 -0.08517 - s - 6 C 0 0.00000 -0.00001 - px pz py - 6 C 1 0.19052 -0.30166 0.31394 0.03117 - s - 7 C 0 0.00000 0.00001 - px pz py - 7 C 1 0.15448 0.30165 0.23712 0.08518 - s - 8 C 0 0.00000 -0.00001 - px pz py - 8 C 1 0.10094 0.20914 -0.23712 -0.03118 - - -=== DISTRIBUTION === - - 1(Si ) 0.1945 2(Si ) 0.0005 3(Si ) 0.1990 4(Si ) 0.0106 - 5(C ) 0.1496 6(C ) 0.1905 7(C ) 0.1545 8(C ) 0.1009 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 7*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24426E+00 ( 6.647eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00001 - px pz py - 1 Si 1 0.00236 0.01345 0.04584 0.00869 - s - 2 Si 0 0.00000 -0.00005 - px pz py - 2 Si 1 0.20128 -0.01368 -0.04584 0.44609 - s - 3 Si 0 0.00000 0.00001 - px pz py - 3 Si 1 0.00097 0.01368 -0.02668 -0.00868 - s - 4 Si 0 0.00000 -0.00005 - px pz py - 4 Si 1 0.19989 -0.01345 0.02668 -0.44609 - s - 5 C 0 0.00000 0.00003 - px pz py - 5 C 1 0.14654 -0.28752 0.24890 -0.04383 - s - 6 C 0 0.00000 0.00003 - px pz py - 6 C 1 0.13374 -0.26427 -0.24890 0.04411 - s - 7 C 0 0.00000 0.00003 - px pz py - 7 C 1 0.15118 0.26427 -0.28181 0.04389 - s - 8 C 0 0.00000 0.00003 - px pz py - 8 C 1 0.16404 0.28752 0.28182 -0.04416 - - -=== DISTRIBUTION === - - 1(Si ) 0.0024 2(Si ) 0.2013 3(Si ) 0.0010 4(Si ) 0.1999 - 5(C ) 0.1465 6(C ) 0.1337 7(C ) 0.1512 8(C ) 0.1640 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24425E+00 ( 6.647eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00000 - px pz py - 1 Si 1 0.09656 0.22585 -0.21256 0.01933 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.09536 -0.22295 0.21255 0.02192 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.10558 0.22293 0.23560 -0.01933 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.10700 -0.22588 -0.23559 -0.02191 - s - 5 C 0 0.00000 -0.00002 - px pz py - 5 C 1 0.14775 -0.03899 -0.27070 0.27010 - s - 6 C 0 0.00000 -0.00003 - px pz py - 6 C 1 0.14829 -0.01103 0.27070 -0.27365 - s - 7 C 0 0.00000 0.00002 - px pz py - 7 C 1 0.14806 0.01106 -0.27384 -0.27010 - s - 8 C 0 0.00000 0.00003 - px pz py - 8 C 1 0.15139 0.03901 0.27384 0.27365 - - -=== DISTRIBUTION === - - 1(Si ) 0.0966 2(Si ) 0.0954 3(Si ) 0.1056 4(Si ) 0.1070 - 5(C ) 0.1478 6(C ) 0.1483 7(C ) 0.1481 8(C ) 0.1514 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24425E+00 ( 6.647eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00000 - px pz py - 1 Si 1 0.08565 -0.19975 -0.21278 -0.02178 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.10699 -0.24831 0.21280 0.00668 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.11702 0.24832 -0.23428 0.02178 - s - 4 Si 0 0.00000 -0.00000 - px pz py - 4 Si 1 0.09484 0.19975 0.23430 -0.00669 - s - 5 C 0 0.00000 -0.00002 - px pz py - 5 C 1 0.14573 0.28038 -0.01220 0.25878 - s - 6 C 0 0.00000 0.00002 - px pz py - 6 C 1 0.14998 -0.26207 0.01218 0.28487 - s - 7 C 0 0.00000 0.00003 - px pz py - 7 C 1 0.13783 0.26207 -0.04674 -0.25878 - s - 8 C 0 0.00000 -0.00002 - px pz py - 8 C 1 0.16195 -0.28039 0.04672 -0.28487 - - -=== DISTRIBUTION === - - 1(Si ) 0.0857 2(Si ) 0.1070 3(Si ) 0.1170 4(Si ) 0.0948 - 5(C ) 0.1457 6(C ) 0.1500 7(C ) 0.1378 8(C ) 0.1620 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18408E+01 E= 0.68751E-01 ( 1.871eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.18924 -0.43502 - px pz py - 1 Si 1 0.00000 0.00000 0.00000 0.00001 - s - 2 Si 0 0.01900 0.13785 - px pz py - 2 Si 1 0.00000 0.00000 -0.00002 0.00006 - s - 3 Si 0 0.04046 0.20115 - px pz py - 3 Si 1 0.00000 -0.00000 0.00001 -0.00001 - s - 4 Si 0 0.00922 0.09603 - px pz py - 4 Si 1 0.00000 -0.00000 0.00001 -0.00005 - s - 5 C 0 0.00000 0.00000 - px pz py - 5 C 1 0.18552 -0.28751 -0.25203 -0.19835 - s - 6 C 0 0.00000 0.00001 - px pz py - 6 C 1 0.18552 0.28749 -0.25204 0.19834 - s - 7 C 0 0.00000 0.00001 - px pz py - 7 C 1 0.18552 0.28751 0.25202 -0.19835 - s - 8 C 0 0.00000 0.00001 - px pz py - 8 C 1 0.18551 -0.28749 0.25204 0.19834 - - -=== DISTRIBUTION === - - 1(Si ) 0.1892 2(Si ) 0.0190 3(Si ) 0.0405 4(Si ) 0.0092 - 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2579 0.7421 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18408E+01 E= 0.68750E-01 ( 1.871eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00218 0.04666 - px pz py - 1 Si 1 0.00000 -0.00000 0.00001 -0.00004 - s - 2 Si 0 0.11290 -0.33601 - px pz py - 2 Si 1 0.00000 0.00000 -0.00001 -0.00008 - s - 3 Si 0 0.13644 0.36938 - px pz py - 3 Si 1 0.00000 0.00000 -0.00000 -0.00001 - s - 4 Si 0 0.00641 -0.08004 - px pz py - 4 Si 1 0.00000 -0.00000 -0.00000 0.00012 - s - 5 C 0 0.00000 -0.00001 - px pz py - 5 C 1 0.18553 -0.02829 -0.24540 0.35285 - s - 6 C 0 0.00000 0.00000 - px pz py - 6 C 1 0.18551 0.02832 -0.24538 -0.35284 - s - 7 C 0 0.00000 -0.00001 - px pz py - 7 C 1 0.18553 0.02829 0.24540 0.35285 - s - 8 C 0 0.00000 -0.00000 - px pz py - 8 C 1 0.18551 -0.02832 0.24538 -0.35284 - - -=== DISTRIBUTION === - - 1(Si ) 0.0022 2(Si ) 0.1129 3(Si ) 0.1364 4(Si ) 0.0064 - 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2579 0.7421 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18408E+01 E= 0.68750E-01 ( 1.871eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00202 -0.04499 - px pz py - 1 Si 1 0.00000 -0.00000 0.00001 -0.00004 - s - 2 Si 0 0.06154 -0.24808 - px pz py - 2 Si 1 0.00000 -0.00000 -0.00001 0.00006 - s - 3 Si 0 0.01654 -0.12861 - px pz py - 3 Si 1 0.00000 0.00001 0.00000 -0.00006 - s - 4 Si 0 0.17782 0.42169 - px pz py - 4 Si 1 0.00000 0.00000 -0.00000 -0.00002 - s - 5 C 0 0.00000 -0.00001 - px pz py - 5 C 1 0.18551 0.31946 -0.24855 -0.14721 - s - 6 C 0 0.00000 0.00002 - px pz py - 6 C 1 0.18553 -0.31947 -0.24856 0.14725 - s - 7 C 0 0.00000 -0.00001 - px pz py - 7 C 1 0.18551 -0.31947 0.24855 -0.14722 - s - 8 C 0 0.00000 0.00002 - px pz py - 8 C 1 0.18553 0.31948 0.24856 0.14725 - - -=== DISTRIBUTION === - - 1(Si ) 0.0020 2(Si ) 0.0615 3(Si ) 0.0165 4(Si ) 0.1778 - 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.2579 0.7421 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25576E+01 E=-0.12794E-01 ( -0.348eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 0.00000 - px pz py - 1 Si 1 0.17326 -0.28963 -0.29878 -0.01022 - s - 2 Si 0 0.00000 0.00000 - px pz py - 2 Si 1 0.17325 0.28962 -0.29878 0.01022 + 2 Si 1 0.08591 -0.03732 0.28266 -0.06796 s 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17326 0.28963 0.29879 -0.01022 + 3 Si 1 0.11550 0.03731 0.31357 0.12563 s 4 Si 0 0.00000 -0.00000 px pz py - 4 Si 1 0.17328 -0.28964 0.29880 0.01022 + 4 Si 1 0.10518 -0.04732 -0.31357 0.06796 s - 5 C 0 0.15872 0.39839 + 5 C 0 0.00000 0.00001 px pz py - 5 C 1 0.00000 0.00003 -0.00004 0.00000 + 5 C 1 0.13648 0.09869 -0.01636 0.35563 s - 6 C 0 0.00000 -0.00071 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.00000 -0.00002 0.00003 -0.00000 + 6 C 1 0.15408 0.13619 0.01635 -0.36778 s - 7 C 0 0.14806 -0.38479 + 7 C 0 0.00000 0.00000 px pz py - 7 C 1 0.00000 0.00003 -0.00004 -0.00000 + 7 C 1 0.15248 -0.13619 -0.08633 -0.35563 s - 8 C 0 0.00017 -0.01290 + 8 C 0 0.00000 0.00001 px pz py - 8 C 1 0.00000 -0.00001 0.00002 -0.00000 + 8 C 1 0.15245 -0.09869 0.08633 0.36778 === DISTRIBUTION === - 1(Si ) 0.1733 2(Si ) 0.1733 3(Si ) 0.1733 4(Si ) 0.1733 - 5(C ) 0.1587 6(C ) 0.0000 7(C ) 0.1481 8(C ) 0.0002 + 1(Si ) 0.0979 2(Si ) 0.0859 3(Si ) 0.1155 4(Si ) 0.1052 + 5(C ) 0.1365 6(C ) 0.1541 7(C ) 0.1525 8(C ) 0.1525 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.3069 0.6931 0.0000 0.0000 + 0.0000 1.0000 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25576E+01 E=-0.12794E-01 ( -0.348eV) - -NO ATOM L POPULATION - s - 1 Si 0 0.00000 -0.00000 - px pz py - 1 Si 1 0.17327 -0.26638 0.26438 -0.18003 - s - 2 Si 0 0.00000 -0.00000 - px pz py - 2 Si 1 0.17327 0.26639 0.26438 0.18004 - s - 3 Si 0 0.00000 0.00000 - px pz py - 3 Si 1 0.17326 0.26638 -0.26437 -0.18003 - s - 4 Si 0 0.00000 0.00000 - px pz py - 4 Si 1 0.17325 -0.26637 -0.26436 0.18004 - s - 5 C 0 0.01468 0.12115 - px pz py - 5 C 1 0.00000 0.00001 0.00002 -0.00000 - s - 6 C 0 0.22376 -0.47303 - px pz py - 6 C 1 0.00000 -0.00002 -0.00004 0.00001 - s - 7 C 0 0.01404 0.11848 - px pz py - 7 C 1 0.00000 0.00002 0.00001 0.00000 - s - 8 C 0 0.05448 0.23340 - px pz py - 8 C 1 0.00000 -0.00003 -0.00005 0.00000 - - -=== DISTRIBUTION === - - 1(Si ) 0.1733 2(Si ) 0.1733 3(Si ) 0.1733 4(Si ) 0.1733 - 5(C ) 0.0147 6(C ) 0.2238 7(C ) 0.0140 8(C ) 0.0545 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.3069 0.6931 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25576E+01 E=-0.12794E-01 ( -0.348eV) +*** ORBITAL= 8*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24422E+00 ( 6.646eV) NO ATOM L POPULATION s 1 Si 0 0.00000 0.00000 px pz py - 1 Si 1 0.17326 -0.13572 0.11873 0.37516 + 1 Si 1 0.12892 0.26470 0.10616 0.21815 s - 2 Si 0 0.00000 -0.00000 + 2 Si 0 0.00000 0.00000 px pz py - 2 Si 1 0.17326 0.13572 0.11873 -0.37516 + 2 Si 1 0.06837 0.17125 -0.10616 -0.16665 s - 3 Si 0 0.00000 0.00000 + 3 Si 0 0.00000 -0.00000 px pz py - 3 Si 1 0.17326 0.13572 -0.11873 0.37516 + 3 Si 1 0.09315 -0.17125 0.12741 -0.21815 s - 4 Si 0 0.00000 -0.00000 + 4 Si 0 0.00000 0.00000 px pz py - 4 Si 1 0.17326 -0.13572 -0.11872 -0.37516 + 4 Si 1 0.11407 -0.26469 -0.12741 0.16666 s - 5 C 0 0.05682 -0.23836 + 5 C 0 0.00000 -0.00001 px pz py - 5 C 1 0.00000 0.00001 -0.00000 -0.00000 + 5 C 1 0.17737 -0.17294 -0.29013 -0.25158 s - 6 C 0 0.00645 0.08033 + 6 C 0 0.00000 0.00000 px pz py - 6 C 1 0.00000 -0.00002 -0.00003 -0.00000 + 6 C 1 0.17330 0.11045 0.29013 -0.27736 s - 7 C 0 0.06811 -0.26098 + 7 C 0 0.00000 -0.00001 px pz py - 7 C 1 0.00000 0.00001 0.00002 -0.00001 + 7 C 1 0.10673 -0.11046 0.17675 0.25157 s - 8 C 0 0.17557 0.41901 + 8 C 0 0.00000 0.00001 px pz py - 8 C 1 0.00000 -0.00000 -0.00001 -0.00002 + 8 C 1 0.13808 0.17294 -0.17676 0.27736 === DISTRIBUTION === - 1(Si ) 0.1733 2(Si ) 0.1733 3(Si ) 0.1733 4(Si ) 0.1733 - 5(C ) 0.0568 6(C ) 0.0065 7(C ) 0.0681 8(C ) 0.1756 + 1(Si ) 0.1289 2(Si ) 0.0684 3(Si ) 0.0932 4(Si ) 0.1141 + 5(C ) 0.1774 6(C ) 0.1733 7(C ) 0.1067 8(C ) 0.1381 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.3069 0.6931 0.0000 0.0000 + 0.0000 1.0000 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 16*** SPIN=BOTH SUM= 0.35590E+01 E=-0.21058E+00 ( -5.730eV) +*** ORBITAL= 9*** SPIN=BOTH SUM= 0.13380E+01 E= 0.24422E+00 ( 6.646eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.06778 -0.17528 0.04172 -0.18792 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.13509 0.26651 -0.04172 -0.24964 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.10747 -0.26651 -0.03362 0.18791 + s + 4 Si 0 0.00000 0.00000 + px pz py + 4 Si 1 0.09418 0.17529 0.03361 0.24964 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.13125 0.26053 0.23057 -0.10105 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.12635 0.27036 -0.23057 -0.00964 + s + 7 C 0 0.00000 -0.00001 + px pz py + 7 C 1 0.17662 -0.27036 0.30547 0.10105 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.16128 -0.26053 -0.30547 0.00964 + + +=== DISTRIBUTION === + + 1(Si ) 0.0678 2(Si ) 0.1351 3(Si ) 0.1075 4(Si ) 0.0942 + 5(C ) 0.1312 6(C ) 0.1263 7(C ) 0.1766 8(C ) 0.1613 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0000 1.0000 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 10*** SPIN=BOTH SUM= 0.18407E+01 E= 0.68719E-01 ( 1.870eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.13557 -0.36820 + px pz py + 1 Si 1 0.00000 0.00000 0.00003 -0.00000 + s + 2 Si 0 0.00843 -0.09180 + px pz py + 2 Si 1 0.00000 0.00000 -0.00003 0.00000 + s + 3 Si 0 0.08637 0.29388 + px pz py + 3 Si 1 0.00000 0.00000 0.00001 -0.00000 + s + 4 Si 0 0.02759 0.16612 + px pz py + 4 Si 1 0.00000 -0.00000 -0.00000 -0.00000 + s + 5 C 0 0.00000 -0.00000 + px pz py + 5 C 1 0.18552 -0.17138 -0.39009 -0.06302 + s + 6 C 0 0.00000 -0.00000 + px pz py + 6 C 1 0.18552 0.17137 -0.39010 0.06303 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.18551 0.17136 0.39009 -0.06302 + s + 8 C 0 0.00000 0.00000 + px pz py + 8 C 1 0.18551 -0.17136 0.39009 0.06302 + + +=== DISTRIBUTION === + + 1(Si ) 0.1356 2(Si ) 0.0084 3(Si ) 0.0864 4(Si ) 0.0276 + 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2580 0.7420 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 11*** SPIN=BOTH SUM= 0.18407E+01 E= 0.68719E-01 ( 1.870eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00118 0.03437 + px pz py + 1 Si 1 0.00000 0.00001 -0.00000 0.00001 + s + 2 Si 0 0.00564 0.07511 + px pz py + 2 Si 1 0.00000 -0.00000 0.00001 -0.00001 + s + 3 Si 0 0.08724 0.29536 + px pz py + 3 Si 1 0.00000 -0.00000 -0.00000 0.00001 + s + 4 Si 0 0.16389 -0.40484 + px pz py + 4 Si 1 0.00000 -0.00000 0.00000 0.00000 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.18551 -0.31417 0.09284 0.27962 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.18551 0.31417 0.09284 -0.27963 + s + 7 C 0 0.00000 0.00000 + px pz py + 7 C 1 0.18551 0.31417 -0.09284 0.27962 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.18551 -0.31417 -0.09284 -0.27962 + + +=== DISTRIBUTION === + + 1(Si ) 0.0012 2(Si ) 0.0056 3(Si ) 0.0872 4(Si ) 0.1639 + 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2580 0.7420 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 12*** SPIN=BOTH SUM= 0.18407E+01 E= 0.68719E-01 ( 1.870eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.05672 0.23815 + px pz py + 1 Si 1 0.00000 -0.00000 0.00002 -0.00000 + s + 2 Si 0 0.17940 -0.42355 + px pz py + 2 Si 1 0.00000 -0.00000 -0.00000 -0.00001 + s + 3 Si 0 0.01986 0.14094 + px pz py + 3 Si 1 0.00000 0.00000 -0.00002 -0.00000 + s + 4 Si 0 0.00198 0.04447 + px pz py + 4 Si 1 0.00000 0.00000 -0.00002 0.00001 + s + 5 C 0 0.00000 0.00000 + px pz py + 5 C 1 0.18551 0.23967 -0.15722 0.32148 + s + 6 C 0 0.00000 0.00000 + px pz py + 6 C 1 0.18550 -0.23967 -0.15722 -0.32148 + s + 7 C 0 0.00000 -0.00001 + px pz py + 7 C 1 0.18552 -0.23967 0.15723 0.32148 + s + 8 C 0 0.00000 -0.00000 + px pz py + 8 C 1 0.18551 0.23967 0.15723 -0.32148 + + +=== DISTRIBUTION === + + 1(Si ) 0.0567 2(Si ) 0.1794 3(Si ) 0.0199 4(Si ) 0.0020 + 5(C ) 0.1855 6(C ) 0.1855 7(C ) 0.1855 8(C ) 0.1855 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.2580 0.7420 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 13*** SPIN=BOTH SUM= 0.25575E+01 E=-0.12826E-01 ( -0.349eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.17326 0.20447 0.35882 -0.05192 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.17326 -0.20447 0.35882 0.05191 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.17326 -0.20447 -0.35882 -0.05191 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17326 0.20447 -0.35882 0.05191 + s + 5 C 0 0.11583 -0.34034 + px pz py + 5 C 1 0.00000 -0.00000 0.00001 -0.00000 + s + 6 C 0 0.01884 -0.13727 + px pz py + 6 C 1 0.00000 0.00001 -0.00001 0.00000 + s + 7 C 0 0.16764 0.40944 + px pz py + 7 C 1 0.00000 -0.00001 0.00000 0.00000 + s + 8 C 0 0.00465 0.06818 + px pz py + 8 C 1 0.00000 -0.00001 -0.00000 0.00001 + + +=== DISTRIBUTION === + + 1(Si ) 0.1733 2(Si ) 0.1733 3(Si ) 0.1733 4(Si ) 0.1733 + 5(C ) 0.1158 6(C ) 0.0188 7(C ) 0.1676 8(C ) 0.0046 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3070 0.6930 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 14*** SPIN=BOTH SUM= 0.25575E+01 E=-0.12826E-01 ( -0.349eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 -0.00000 + px pz py + 1 Si 1 0.17326 -0.34353 0.21080 0.10397 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.17326 0.34353 0.21080 -0.10396 + s + 3 Si 0 0.00000 -0.00000 + px pz py + 3 Si 1 0.17326 0.34353 -0.21080 0.10396 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17326 -0.34353 -0.21080 -0.10396 + s + 5 C 0 0.00037 0.01915 + px pz py + 5 C 1 0.00000 -0.00000 0.00000 -0.00000 + s + 6 C 0 0.08984 -0.29973 + px pz py + 6 C 1 0.00000 -0.00001 -0.00000 0.00000 + s + 7 C 0 0.02481 -0.15753 + px pz py + 7 C 1 0.00000 0.00001 -0.00000 -0.00001 + s + 8 C 0 0.19194 0.43811 + px pz py + 8 C 1 0.00000 0.00000 -0.00000 -0.00001 + + +=== DISTRIBUTION === + + 1(Si ) 0.1733 2(Si ) 0.1733 3(Si ) 0.1733 4(Si ) 0.1733 + 5(C ) 0.0004 6(C ) 0.0898 7(C ) 0.0248 8(C ) 0.1919 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3070 0.6930 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 15*** SPIN=BOTH SUM= 0.25575E+01 E=-0.12826E-01 ( -0.349eV) + +NO ATOM L POPULATION + s + 1 Si 0 0.00000 0.00000 + px pz py + 1 Si 1 0.17326 -0.11591 0.00823 -0.39969 + s + 2 Si 0 0.00000 0.00000 + px pz py + 2 Si 1 0.17326 0.11591 0.00823 0.39969 + s + 3 Si 0 0.00000 0.00000 + px pz py + 3 Si 1 0.17326 0.11591 -0.00823 -0.39969 + s + 4 Si 0 0.00000 -0.00000 + px pz py + 4 Si 1 0.17326 -0.11591 -0.00823 0.39969 + s + 5 C 0 0.11403 0.33768 + px pz py + 5 C 1 0.00000 -0.00001 0.00000 -0.00002 + s + 6 C 0 0.12154 -0.34863 + px pz py + 6 C 1 0.00000 -0.00001 0.00000 -0.00002 + s + 7 C 0 0.03777 0.19434 + px pz py + 7 C 1 0.00000 0.00000 -0.00000 0.00002 + s + 8 C 0 0.03363 -0.18339 + px pz py + 8 C 1 0.00000 -0.00000 -0.00000 0.00001 + + +=== DISTRIBUTION === + + 1(Si ) 0.1733 2(Si ) 0.1733 3(Si ) 0.1733 4(Si ) 0.1733 + 5(C ) 0.1140 6(C ) 0.1215 7(C ) 0.0378 8(C ) 0.0336 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3070 0.6930 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 16*** SPIN=BOTH SUM= 0.35588E+01 E=-0.21059E+00 ( -5.731eV) NO ATOM L POPULATION s 1 Si 0 0.15189 -0.38973 px pz py - 1 Si 1 0.00000 0.00000 0.00000 0.00000 + 1 Si 1 0.00000 0.00000 0.00000 -0.00000 s 2 Si 0 0.15189 -0.38973 px pz py - 2 Si 1 0.00000 -0.00000 -0.00000 -0.00001 + 2 Si 1 0.00000 -0.00000 -0.00000 -0.00000 s 3 Si 0 0.15189 -0.38973 px pz py - 3 Si 1 0.00000 0.00000 0.00000 -0.00000 + 3 Si 1 0.00000 0.00000 -0.00000 0.00000 s 4 Si 0 0.15189 -0.38973 px pz py - 4 Si 1 0.00000 -0.00000 0.00000 0.00001 + 4 Si 1 0.00000 -0.00000 0.00000 0.00000 s 5 C 0 0.09811 -0.31323 px pz py - 5 C 1 0.00000 -0.00000 0.00000 -0.00000 + 5 C 1 0.00000 0.00000 0.00000 0.00000 s 6 C 0 0.09811 -0.31323 px pz py - 6 C 1 0.00000 -0.00000 -0.00000 0.00000 + 6 C 1 0.00000 -0.00000 -0.00000 -0.00000 s 7 C 0 0.09811 -0.31323 px pz py @@ -17911,7 +18015,7 @@ NO ATOM L POPULATION s 8 C 0 0.09811 -0.31323 px pz py - 8 C 1 0.00000 0.00000 0.00000 0.00000 + 8 C 1 0.00000 -0.00000 0.00000 0.00000 === DISTRIBUTION === @@ -17924,30 +18028,30 @@ NO ATOM L POPULATION s p d f 1.0000 0.0000 0.0000 0.0000 - - + + ======================================== | POPULATION ANALYSIS ON EACH ATOM | ======================================== - - + + NO ATOM SPIN TOTAL s p d f - 1 Si UP 1.51136 0.34534 1.16602 - 1 Si DOWN 1.51136 0.34534 1.16602 - 2 Si UP 1.51134 0.34534 1.16601 - 2 Si DOWN 1.51134 0.34534 1.16601 - 3 Si UP 1.51134 0.34534 1.16601 - 3 Si DOWN 1.51134 0.34534 1.16601 - 4 Si UP 1.51134 0.34533 1.16600 - 4 Si DOWN 1.51134 0.34533 1.16600 - 5 C UP 2.48866 0.32832 2.16033 - 5 C DOWN 2.48866 0.32832 2.16033 - 6 C UP 2.48866 0.32832 2.16033 - 6 C DOWN 2.48866 0.32832 2.16033 - 7 C UP 2.48866 0.32832 2.16033 - 7 C DOWN 2.48866 0.32832 2.16033 - 8 C UP 2.48866 0.32832 2.16033 - 8 C DOWN 2.48866 0.32832 2.16033 + 1 Si UP 1.51136 0.34536 1.16601 + 1 Si DOWN 1.51136 0.34536 1.16601 + 2 Si UP 1.51136 0.34536 1.16601 + 2 Si DOWN 1.51136 0.34536 1.16601 + 3 Si UP 1.51136 0.34536 1.16601 + 3 Si DOWN 1.51136 0.34536 1.16601 + 4 Si UP 1.51136 0.34536 1.16601 + 4 Si DOWN 1.51136 0.34536 1.16601 + 5 C UP 2.48864 0.32833 2.16030 + 5 C DOWN 2.48864 0.32833 2.16030 + 6 C UP 2.48864 0.32833 2.16030 + 6 C DOWN 2.48864 0.32833 2.16030 + 7 C UP 2.48864 0.32833 2.16030 + 7 C DOWN 2.48864 0.32833 2.16030 + 8 C UP 2.48864 0.32833 2.16030 + 8 C DOWN 2.48864 0.32833 2.16030 @@ -17957,7 +18061,7 @@ NO ATOM SPIN TOTAL s p d f UP 16.84% 83.16% 0.00% 0.00% UP 16.84% 83.16% 0.00% 0.00% TOTAL 16.84% 83.16% 0.00% 0.00% - + ************************************************************* ** ** ** PSPW Atomic Point Charge (APC) Analysis ** @@ -17966,72 +18070,72 @@ NO ATOM SPIN TOTAL s p d f ** (J. Chem. Phys. vol 103, page 7422, 1995) ** ** ** ************************************************************* - + pspw_APC data structure ----------------------- - nga, ngs: 3 24 - Gc : 2.5000000000000000 - APC gamma: 1 0.59999999999999998 - APC gamma: 2 0.90000000000000002 - APC gamma: 3 1.3500000000000001 - + nga, ngs: 3 24 + Gc : 2.500000000000000 + APC gamma: 1 0.6000000000000000 + APC gamma: 2 0.9000000000000000 + APC gamma: 3 1.350000000000000 + charge analysis on each atom ---------------------------- no atom Qelc Qion Qtotal -- ---- ------- ------- ------- - 1 Si -3.030 4.000 0.970 - 2 Si -3.030 4.000 0.970 - 3 Si -3.030 4.000 0.970 - 4 Si -3.030 4.000 0.970 - 5 C -4.969 4.000 -0.969 - 6 C -4.970 4.000 -0.970 - 7 C -4.970 4.000 -0.970 - 8 C -4.970 4.000 -0.970 + 1 Si -2.586 4.000 1.414 + 2 Si -2.586 4.000 1.414 + 3 Si -2.586 4.000 1.414 + 4 Si -2.586 4.000 1.414 + 5 C -5.414 4.000 -1.414 + 6 C -5.414 4.000 -1.414 + 7 C -5.414 4.000 -1.414 + 8 C -5.414 4.000 -1.414 Total Q -32.000 32.000 0.000 - - + + gaussian coefficients of model density -------------------------------------- no atom g=0.000 g=0.600 g=0.900 g=1.350 -- ---- ------- ------- ------- ------- - 1 Si 4.000 -4.717 10.668 -8.981 - 2 Si 4.000 -4.720 10.675 -8.985 - 3 Si 4.000 -4.720 10.675 -8.985 - 4 Si 4.000 -4.724 10.681 -8.988 - 5 C 4.000 2.448 -3.677 -3.741 - 6 C 4.000 2.441 -3.663 -3.748 - 7 C 4.000 2.440 -3.663 -3.747 - 8 C 4.000 2.440 -3.663 -3.747 + 1 Si 4.000 2.149 -1.371 -3.364 + 2 Si 4.000 2.149 -1.371 -3.364 + 3 Si 4.000 2.149 -1.371 -3.364 + 4 Si 4.000 2.149 -1.371 -3.364 + 5 C 4.000 1.983 -2.340 -5.057 + 6 C 4.000 1.983 -2.340 -5.057 + 7 C 4.000 1.983 -2.340 -5.057 + 8 C 4.000 1.983 -2.340 -5.057 === Electric Field at Atoms === - 1 Si Atomic Electric Field =( 0.00000 0.00000 0.00000 ) - (ion) =( -0.00000 -0.00001 -0.00001 ) - (electronic) =( 0.00000 0.00001 0.00001 ) - 2 Si Atomic Electric Field =( -0.00000 -0.00002 -0.00000 ) - (ion) =( 0.00000 0.00006 0.00001 ) - (electronic) =( -0.00000 -0.00008 -0.00001 ) - 3 Si Atomic Electric Field =( 0.00000 -0.00000 -0.00000 ) - (ion) =( -0.00000 0.00001 -0.00000 ) - (electronic) =( 0.00000 -0.00002 0.00000 ) - 4 Si Atomic Electric Field =( -0.00000 0.00002 0.00000 ) - (ion) =( 0.00000 -0.00006 -0.00000 ) - (electronic) =( -0.00000 0.00008 0.00000 ) - 5 C Atomic Electric Field =( 0.00001 0.00003 0.00001 ) - (ion) =( 0.00000 -0.00001 -0.00002 ) - (electronic) =( 0.00001 0.00005 0.00003 ) - 6 C Atomic Electric Field =( -0.00000 -0.00002 0.00003 ) - (ion) =( 0.00001 0.00001 0.00000 ) - (electronic) =( -0.00001 -0.00004 0.00003 ) - 7 C Atomic Electric Field =( -0.00002 0.00003 -0.00002 ) - (ion) =( -0.00000 -0.00001 0.00002 ) - (electronic) =( -0.00001 0.00005 -0.00003 ) - 8 C Atomic Electric Field =( 0.00000 -0.00003 -0.00003 ) - (ion) =( -0.00001 0.00001 0.00000 ) - (electronic) =( 0.00001 -0.00004 -0.00003 ) + 1 Si Atomic Electric Field =( 0.00000 0.00000 0.00001 ) + (ion) =( -0.00000 -0.00000 -0.00002 ) + (electronic) =( 0.00000 0.00000 0.00003 ) + 2 Si Atomic Electric Field =( -0.00000 -0.00000 -0.00001 ) + (ion) =( 0.00000 0.00001 0.00002 ) + (electronic) =( -0.00000 -0.00001 -0.00003 ) + 3 Si Atomic Electric Field =( 0.00000 0.00000 -0.00000 ) + (ion) =( -0.00000 -0.00000 0.00001 ) + (electronic) =( 0.00000 0.00000 -0.00001 ) + 4 Si Atomic Electric Field =( -0.00000 0.00000 0.00000 ) + (ion) =( 0.00000 -0.00001 -0.00000 ) + (electronic) =( -0.00001 0.00001 0.00001 ) + 5 C Atomic Electric Field =( -0.00000 -0.00003 -0.00001 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00000 -0.00003 -0.00001 ) + 6 C Atomic Electric Field =( 0.00002 0.00002 0.00001 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( 0.00003 0.00002 0.00002 ) + 7 C Atomic Electric Field =( -0.00002 0.00003 0.00001 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( -0.00002 0.00003 0.00001 ) + 8 C Atomic Electric Field =( 0.00001 -0.00002 -0.00000 ) + (ion) =( -0.00000 0.00000 -0.00000 ) + (electronic) =( 0.00001 -0.00003 -0.00000 ) output psi filename:./SiC.stress.movecs @@ -18039,39 +18143,44 @@ NO ATOM SPIN TOTAL s p d f == Timing == cputime in seconds - prologue : 0.482472E+00 - main loop : 0.186704E+01 - epilogue : 0.666578E+00 - total : 0.301608E+01 - cputime/step: 0.239363E-01 ( 78 evalulations, 34 linesearches) + prologue : 0.132351E+00 + main loop : 0.405247E+01 + epilogue : 0.169844E+00 + total : 0.435466E+01 + cputime/step: 0.719799E-02 ( 563 evalulations, 72 linesearches) Time spent doing total step percent - total time : 0.301688E+01 0.386779E-01 100.0 % - i/o time : 0.775284E+00 0.993954E-02 25.7 % - FFTs : 0.249171E-01 0.319450E-03 0.8 % - dot products : 0.101860E+00 0.130590E-02 3.4 % - geodesic : 0.185570E+00 0.237910E-02 6.2 % - ffm_dgemm : 0.207435E-01 0.265942E-03 0.7 % - fmf_dgemm : 0.143262E+00 0.183670E-02 4.7 % - m_diagonalize : 0.350758E-02 0.449690E-04 0.1 % - exchange correlation : 0.592172E-01 0.759195E-03 2.0 % - local pseudopotentials : 0.747919E-03 0.958871E-05 0.0 % - non-local pseudopotentials : 0.177252E+00 0.227247E-02 5.9 % - hartree potentials : 0.217001E-02 0.278207E-04 0.1 % - ion-ion interaction : 0.337888E+00 0.433189E-02 11.2 % - structure factors : 0.285179E-01 0.365614E-03 0.9 % - phase factors : 0.183572E-04 0.235349E-06 0.0 % - masking and packing : 0.418750E-01 0.536859E-03 1.4 % - queue fft : 0.240834E+00 0.308761E-02 8.0 % - queue fft (serial) : 0.165309E+00 0.211935E-02 5.5 % - queue fft (message passing): 0.677848E-01 0.869036E-03 2.2 % - - >>> JOB COMPLETED AT Fri May 17 10:59:39 2013 <<< + total time : 0.435674E+01 0.773844E-02 100.0 % + i/o time : 0.125957E+00 0.223724E-03 2.9 % + FFTs : 0.204445E+00 0.363134E-03 4.7 % + dot products : 0.349950E+00 0.621581E-03 8.0 % + geodesic : 0.381547E+00 0.677704E-03 8.8 % + ffm_dgemm : 0.192485E-01 0.341892E-04 0.4 % + fmf_dgemm : 0.100298E+00 0.178150E-03 2.3 % + mmm_dgemm : 0.415311E-02 0.737675E-05 0.1 % + m_diagonalize : 0.617545E-02 0.109688E-04 0.1 % + exchange correlation : 0.168689E+00 0.299625E-03 3.9 % + local pseudopotentials : 0.475614E-03 0.844785E-06 0.0 % + non-local pseudopotentials : 0.286213E+00 0.508372E-03 6.6 % + hartree potentials : 0.103031E-01 0.183004E-04 0.2 % + ion-ion interaction : 0.561122E-01 0.996664E-04 1.3 % + structure factors : 0.354797E-01 0.630189E-04 0.8 % + phase factors : 0.160010E-04 0.284210E-07 0.0 % + masking and packing : 0.687786E+00 0.122164E-02 15.8 % + queue fft : 0.254368E+01 0.451808E-02 58.4 % + queue fft (serial) : 0.487691E+00 0.866237E-03 11.2 % + queue fft (message passing): 0.202822E+01 0.360251E-02 46.6 % + non-local psp FFM : 0.196668E+00 0.349322E-03 4.5 % + non-local psp FMF : 0.504120E-01 0.895417E-04 1.2 % + non-local psp FFM A : 0.132416E-01 0.235198E-04 0.3 % + non-local psp FFM B : 0.107493E+00 0.190930E-03 2.5 % + + >>> JOB COMPLETED AT Mon Jan 16 17:52:08 2023 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -38.35684232 -1.3D-06 0.00036 0.00015 0.00052 0.00172 31.8 +@ 6 -38.35684228 -1.2D-06 0.00030 0.00013 0.00045 0.00148 69.2 ok ok ok ok @@ -18082,64 +18191,64 @@ Time spent doing total step percent Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -38.35684232 -1.3D-06 0.00036 0.00015 0.00052 0.00172 31.8 +@ 6 -38.35684228 -1.2D-06 0.00030 0.00013 0.00045 0.00148 69.2 ok ok ok ok - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 4.08692171 4.08688885 4.08688532 - 2 Si 14.0000 0.00001595 0.00025573 4.08695149 - 3 Si 14.0000 8.17383619 4.08697813 8.17384638 - 4 Si 14.0000 4.08693001 8.17361188 8.17383997 - 5 C 6.0000 6.13051718 6.13042227 6.13018652 - 6 C 6.0000 2.04361435 2.04348039 6.13061026 - 7 C 6.0000 2.04329566 6.13045849 2.04361218 - 8 C 6.0000 6.13028218 2.04341629 2.04323832 - + 1 Si 14.0000 4.08704176 4.08704708 4.08699144 + 2 Si 14.0000 0.00000688 0.00002377 4.08711499 + 3 Si 14.0000 8.17409358 4.08704493 0.00002191 + 4 Si 14.0000 4.08705954 8.17406935 8.17408615 + 5 C 6.0000 6.13056055 6.13049641 6.13055118 + 6 C 6.0000 2.04359287 2.04358249 6.13061674 + 7 C 6.0000 2.04346656 6.13063760 2.04354828 + 8 C 6.0000 6.13059538 2.04345361 2.04352599 + Lattice Parameters ------------------ - + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 8.174 -0.000 0.000 > - a2=< -0.000 8.174 0.000 > - a3=< 0.000 0.000 8.174 > + + a1=< 8.174 0.000 -0.000 > + a2=< 0.000 8.174 0.000 > + a3=< -0.000 0.000 8.174 > a= 8.174 b= 8.174 c= 8.174 alpha= 90.000 beta= 90.000 gamma= 90.000 - omega= 546.1 - + omega= 546.2 + reciprocal lattice vectors in a.u. - - b1=< 0.769 0.000 -0.000 > - b2=< 0.000 0.769 -0.000 > - b3=< -0.000 -0.000 0.769 > - + + b1=< 0.769 -0.000 0.000 > + b2=< -0.000 0.769 -0.000 > + b3=< 0.000 -0.000 0.769 > + Atomic Mass ----------- - + Si 27.976930 C 12.000000 - - + + ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | a.u. ------------------------------------------------------------------------------ - 5 C | 1 Si | 3.53941 | 3.53941 - 5 C | 3 Si | 3.53940 | 3.53940 - 5 C | 4 Si | 3.53941 | 3.53941 - 6 C | 1 Si | 3.53941 | 3.53941 - 6 C | 2 Si | 3.53944 | 3.53944 - 7 C | 1 Si | 3.53943 | 3.53943 - 8 C | 1 Si | 3.53943 | 3.53943 + 5 C | 1 Si | 3.53946 | 3.53946 + 5 C | 4 Si | 3.53951 | 3.53951 + 6 C | 1 Si | 3.53947 | 3.53947 + 6 C | 2 Si | 3.53953 | 3.53953 + 7 C | 1 Si | 3.53951 | 3.53951 + 8 C | 1 Si | 3.53951 | 3.53951 + 8 C | 3 Si | 3.53950 | 3.53950 ------------------------------------------------------------------------------ number of included internuclear distances: 7 ============================================================================== @@ -18157,84 +18266,100 @@ Time spent doing total step percent 6 C | 1 Si | 7 C | 109.47 6 C | 1 Si | 8 C | 109.47 7 C | 1 Si | 8 C | 109.47 - 1 Si | 5 C | 3 Si | 109.47 1 Si | 5 C | 4 Si | 109.47 - 3 Si | 5 C | 4 Si | 109.46 - 1 Si | 6 C | 2 Si | 109.46 + 1 Si | 6 C | 2 Si | 109.47 + 1 Si | 8 C | 3 Si | 109.47 ------------------------------------------------------------------------------ - number of included internuclear angles: 10 + number of included internuclear angles: 9 ============================================================================== - Task times cpu: 21.2s wall: 26.0s + Task times cpu: 58.3s wall: 62.3s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 8 8 376 20 0 0 0 0 -number of processes/call 1.00e+00 1.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes total: 4.14e+05 1.64e+05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 65536 bytes MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'sw1t', handle 376, address 0x136a6408: + type of elements: double precision + number of elements: 32 + address of client space: 0x136a6480 + index for client space: 9678969 + total number of bytes: 384 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 298 17 - current total bytes 0 0 - maximum total bytes 7627112 800096 - maximum total K-bytes 7628 801 - maximum total M-bytes 8 1 - - - NWChem Input Module - ------------------- - - - - - + current number of blocks 1 0 + maximum number of blocks 306 18 + current total bytes 384 0 + maximum total bytes 4022720 800104 + maximum total K-bytes 4023 801 + maximum total M-bytes 5 1 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + A. T. Wong, Z. Zhang. - Total times cpu: 26.3s wall: 31.8s + Total times cpu: 63.4s wall: 69.2s From 75819c7c64314d777222d6c72cf40563d8cf7fbf Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 18 Jan 2023 18:38:31 -0800 Subject: [PATCH 142/392] dftd3_c6cn --- QA/doqmtests.mpi | 2 + QA/tests/dftd3_c6cn/dftd3_c6cn.nw | 62 + QA/tests/dftd3_c6cn/dftd3_c6cn.out | 5109 ++++++++++++++++++++++++++++ 3 files changed, 5173 insertions(+) create mode 100644 QA/tests/dftd3_c6cn/dftd3_c6cn.nw create mode 100644 QA/tests/dftd3_c6cn/dftd3_c6cn.out diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 5bfe49c16e..2947537f7d 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -584,6 +584,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np h2o_ccca o2_ccca let "myexit+=$?" +./runtests.mpi.unix procs $np dftd3_c6cn +let "myexit+=$?" fi #--- if we only want quick tests get out now! if [[ "$what" == "fast" ]]; then diff --git a/QA/tests/dftd3_c6cn/dftd3_c6cn.nw b/QA/tests/dftd3_c6cn/dftd3_c6cn.nw new file mode 100644 index 0000000000..2f35714aa3 --- /dev/null +++ b/QA/tests/dftd3_c6cn/dftd3_c6cn.nw @@ -0,0 +1,62 @@ +echo +charge 0 + +geometry noautoz +O 0.92504 0.99938 2.07185 +O 1.68765 1.57908 -0.29568 +H 3.55204 2.68516 0.28628 +C 0.29661 0.89268 3.31517 +C 2.11209 1.80315 2.02170 +C 2.43675 2.01653 0.57987 +H 0.67784 1.56486 4.44460 +O -1.08891 -0.62239 2.15648 +O -1.72707 -1.54708 -0.16299 +H -3.68169 -2.46110 0.48375 +C -0.80690 0.02845 3.35278 +C -2.33997 -1.33013 2.13140 +C -2.56045 -1.79603 0.72196 +H -1.50976 -0.14582 4.51669 +Ca 0.00000 0.00000 0.00000 +O -0.92505 0.99938 -2.07185 +O -1.68765 1.57908 0.29568 +H -3.55205 2.68516 -0.28628 +C -0.29662 0.89268 -3.31516 +C -2.11210 1.80315 -2.02170 +C -2.43676 2.01653 -0.57987 +H -0.67784 1.56486 -4.44460 +O 1.08890 -0.62239 -2.15647 +O 1.72706 -1.54708 0.16299 +H 3.68169 -2.46110 -0.48374 +C 0.80690 0.02845 -3.35278 +C 2.33996 -1.33013 -2.13140 +C 2.56044 -1.79603 -0.72196 +H 1.50975 -0.14582 -4.51669 +H 2.97119 1.25775 2.53560 +H 1.91900 2.79894 2.54200 +H 1.85225 2.99521 0.59220 +H -3.18534 -0.63249 2.44484 +H -2.28804 -2.21902 2.84328 +H -2.02490 -2.77456 0.95706 +H -2.97119 1.25775 -2.53560 +H -1.91901 2.79894 -2.54200 +H -1.85225 2.99521 -0.59220 +H 3.18533 -0.63249 -2.44484 +H 2.28803 -2.21902 -2.84328 +H 2.02489 -2.77456 -0.95706 + +end + +basis "ao basis" spherical +* library def2-svp +end + + + +dft +direct +xc cpbe96 xpbe96 +adft +disp vdw 4 +convergence fast +end +task dft diff --git a/QA/tests/dftd3_c6cn/dftd3_c6cn.out b/QA/tests/dftd3_c6cn/dftd3_c6cn.out new file mode 100644 index 0000000000..c2873421f2 --- /dev/null +++ b/QA/tests/dftd3_c6cn/dftd3_c6cn.out @@ -0,0 +1,5109 @@ + argument 1 = dftd3_c6cn.nw + + + +============================== echo of input deck ============================== +echo +charge 0 + +geometry noautoz +O 0.92504 0.99938 2.07185 +O 1.68765 1.57908 -0.29568 +H 3.55204 2.68516 0.28628 +C 0.29661 0.89268 3.31517 +C 2.11209 1.80315 2.02170 +C 2.43675 2.01653 0.57987 +H 0.67784 1.56486 4.44460 +O -1.08891 -0.62239 2.15648 +O -1.72707 -1.54708 -0.16299 +H -3.68169 -2.46110 0.48375 +C -0.80690 0.02845 3.35278 +C -2.33997 -1.33013 2.13140 +C -2.56045 -1.79603 0.72196 +H -1.50976 -0.14582 4.51669 +Ca 0.00000 0.00000 0.00000 +O -0.92505 0.99938 -2.07185 +O -1.68765 1.57908 0.29568 +H -3.55205 2.68516 -0.28628 +C -0.29662 0.89268 -3.31516 +C -2.11210 1.80315 -2.02170 +C -2.43676 2.01653 -0.57987 +H -0.67784 1.56486 -4.44460 +O 1.08890 -0.62239 -2.15647 +O 1.72706 -1.54708 0.16299 +H 3.68169 -2.46110 -0.48374 +C 0.80690 0.02845 -3.35278 +C 2.33996 -1.33013 -2.13140 +C 2.56044 -1.79603 -0.72196 +H 1.50975 -0.14582 -4.51669 +H 2.97119 1.25775 2.53560 +H 1.91900 2.79894 2.54200 +H 1.85225 2.99521 0.59220 +H -3.18534 -0.63249 2.44484 +H -2.28804 -2.21902 2.84328 +H -2.02490 -2.77456 0.95706 +H -2.97119 1.25775 -2.53560 +H -1.91901 2.79894 -2.54200 +H -1.85225 2.99521 -0.59220 +H 3.18533 -0.63249 -2.44484 +H 2.28803 -2.21902 -2.84328 +H 2.02489 -2.77456 -0.95706 + +end + +basis "ao basis" spherical +* library def2-svp +end + + + +dft +direct +xc cpbe96 xpbe96 +adft +disp vdw 4 +convergence fast +end +task dft +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = durian + program = ../nwchem.oct/bin/LINUX64/nwchem + date = Wed Jan 18 17:23:33 2023 + + compiled = Wed_Jan_18_17:22:36_2023 + source = /home/edo/nwchem/nwchem.oct + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-2075-g1766b18b9d + ga revision = 5.8.1 + use scalapack = T + input = dftd3_c6cn.nw + prefix = dftd3_c6cn. + data base = ./dftd3_c6cn.db + status = restart + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 283637708 doubles = 2164.0 Mbytes + stack = 283637711 doubles = 2164.0 Mbytes + global = 162078691 doubles = 1236.6 Mbytes (distinct from heap & stack) + total = 729354110 doubles = 5564.5 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + Previous task information + ------------------------- + + Theory = dft + Operation = + Status = fail + Qmmm = F + Ignore = F + + + Geometries in the database + -------------------------- + + Name Natoms Last Modified + -------------------------------- ------ ------------------------ + 1 geometry 41 Wed Jan 18 17:23:26 2023 + + The geometry named "geometry" is the default for restart + + + + Basis sets in the database + -------------------------- + + Name Natoms Last Modified + -------------------------------- ------ ------------------------ + 1 ao basis 0 Wed Jan 18 17:23:26 2023 + + The basis set named "ao basis" is the default AO basis for restart + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2 symmetry detected + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 1.57325001 -1.63497862 0.81723511 + 2 O 8.0000 1.48715849 0.85085181 1.39693511 + 3 H 1.0000 3.43840799 0.93612521 2.50301511 + 4 C 6.0000 1.40404232 -3.01777478 0.71053511 + 5 C 6.0000 2.67283822 -1.18496920 1.62100511 + 6 C 6.0000 2.48893475 0.28147458 1.83438511 + 7 H 1.0000 2.14592766 -3.95081393 1.38271511 + 8 O 8.0000 -0.29246821 -2.39803271 -0.80453489 + 9 O 8.0000 -1.67988804 -0.43277642 -1.72922489 + 10 H 1.0000 -3.29904498 -1.70445085 -2.64324489 + 11 C 6.0000 0.37877803 -3.42764475 -0.15369489 + 12 C 6.0000 -1.47779613 -2.79900353 -1.51227489 + 13 C 6.0000 -2.16349760 -1.54802550 -1.97817489 + 14 H 1.0000 0.11261518 -4.76100478 -0.32796489 + 15 Ca 20.0000 0.00000000 0.00000000 -0.18214489 + 16 O 8.0000 -1.57325001 1.63497862 0.81723511 + 17 O 8.0000 -1.48715849 -0.85085181 1.39693511 + 18 H 1.0000 -3.43840799 -0.93612521 2.50301511 + 19 C 6.0000 -1.40404232 3.01777478 0.71053511 + 20 C 6.0000 -2.67283822 1.18496920 1.62100511 + 21 C 6.0000 -2.48893475 -0.28147458 1.83438511 + 22 H 1.0000 -2.14592766 3.95081393 1.38271511 + 23 O 8.0000 0.29246821 2.39803271 -0.80453489 + 24 O 8.0000 1.67988804 0.43277642 -1.72922489 + 25 H 1.0000 3.29904498 1.70445085 -2.64324489 + 26 C 6.0000 -0.37877803 3.42764475 -0.15369489 + 27 C 6.0000 1.47779613 2.79900353 -1.51227489 + 28 C 6.0000 2.16349760 1.54802550 -1.97817489 + 29 H 1.0000 -0.11261518 4.76100478 -0.32796489 + 30 H 1.0000 3.65534837 -1.37683174 1.07560511 + 31 H 1.0000 2.66777495 -1.73991983 2.61679511 + 32 H 1.0000 1.94330025 0.07151956 2.81306511 + 33 H 1.0000 -2.16663093 -3.38072657 -0.81463489 + 34 H 1.0000 -1.18736530 -3.45101564 -2.40116489 + 35 H 1.0000 -1.57994550 -1.58743057 -2.95670489 + 36 H 1.0000 -3.65534837 1.37683174 1.07560511 + 37 H 1.0000 -2.66777495 1.73991983 2.61679511 + 38 H 1.0000 -1.94330025 -0.07151956 2.81306511 + 39 H 1.0000 2.16663093 3.38072657 -0.81463489 + 40 H 1.0000 1.18736530 3.45101564 -2.40116489 + 41 H 1.0000 1.57994550 1.58743057 -2.95670489 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + C 12.000000 + Ca 39.962590 + + + Effective nuclear repulsion energy (a.u.) 2307.7731316294 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2 + Group number 4 + Group order 2 + No. of unique centers 21 + + Symmetry unique atoms + + 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 30 31 32 33 34 35 + + + XYZ format geometry + ------------------- + 41 + geometry + O 1.57325001 -1.63497862 0.81723511 + O 1.48715849 0.85085181 1.39693511 + H 3.43840799 0.93612521 2.50301511 + C 1.40404232 -3.01777478 0.71053511 + C 2.67283822 -1.18496920 1.62100511 + C 2.48893475 0.28147458 1.83438511 + H 2.14592766 -3.95081393 1.38271511 + O -0.29246821 -2.39803271 -0.80453489 + O -1.67988804 -0.43277642 -1.72922489 + H -3.29904498 -1.70445085 -2.64324489 + C 0.37877803 -3.42764475 -0.15369489 + C -1.47779613 -2.79900353 -1.51227489 + C -2.16349760 -1.54802550 -1.97817489 + H 0.11261518 -4.76100478 -0.32796489 + Ca 0.00000000 0.00000000 -0.18214489 + O -1.57325001 1.63497862 0.81723511 + O -1.48715849 -0.85085181 1.39693511 + H -3.43840799 -0.93612521 2.50301511 + C -1.40404232 3.01777478 0.71053511 + C -2.67283822 1.18496920 1.62100511 + C -2.48893475 -0.28147458 1.83438511 + H -2.14592766 3.95081393 1.38271511 + O 0.29246821 2.39803271 -0.80453489 + O 1.67988804 0.43277642 -1.72922489 + H 3.29904498 1.70445085 -2.64324489 + C -0.37877803 3.42764475 -0.15369489 + C 1.47779613 2.79900353 -1.51227489 + C 2.16349760 1.54802550 -1.97817489 + H -0.11261518 4.76100478 -0.32796489 + H 3.65534837 -1.37683174 1.07560511 + H 2.66777495 -1.73991983 2.61679511 + H 1.94330025 0.07151956 2.81306511 + H -2.16663093 -3.38072657 -0.81463489 + H -1.18736530 -3.45101564 -2.40116489 + H -1.57994550 -1.58743057 -2.95670489 + H -3.65534837 1.37683174 1.07560511 + H -2.66777495 1.73991983 2.61679511 + H -1.94330025 -0.07151956 2.81306511 + H 2.16663093 3.38072657 -0.81463489 + H 1.18736530 3.45101564 -2.40116489 + H 1.57994550 1.58743057 -2.95670489 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 4 C | 1 O | 2.64031 | 1.39719 + 5 C | 1 O | 2.71072 | 1.43445 + 6 C | 2 O | 2.32913 | 1.23252 + 6 C | 5 C | 2.82184 | 1.49325 + 11 C | 4 C | 2.64970 | 1.40216 + 11 C | 8 O | 2.62819 | 1.39078 + 12 C | 8 O | 2.71666 | 1.43759 + 13 C | 9 O | 2.34481 | 1.24082 + 13 C | 12 C | 2.83597 | 1.50073 + 15 Ca | 1 O | 4.68524 | 2.47932 + 15 Ca | 2 O | 4.40314 | 2.33004 + 15 Ca | 8 O | 4.71428 | 2.49469 + 15 Ca | 9 O | 4.39245 | 2.32439 + 16 O | 15 Ca | 4.68524 | 2.47932 + 17 O | 15 Ca | 4.40314 | 2.33004 + 19 C | 16 O | 2.64031 | 1.39719 + 20 C | 16 O | 2.71072 | 1.43445 + 21 C | 17 O | 2.32913 | 1.23252 + 21 C | 20 C | 2.82184 | 1.49325 + 23 O | 15 Ca | 4.71428 | 2.49469 + 24 O | 15 Ca | 4.39245 | 2.32439 + 26 C | 19 C | 2.64970 | 1.40216 + 26 C | 23 O | 2.62819 | 1.39078 + 27 C | 23 O | 2.71666 | 1.43759 + 28 C | 24 O | 2.34481 | 1.24082 + 28 C | 27 C | 2.83597 | 1.50073 + 30 H | 5 C | 2.15429 | 1.14000 + 31 H | 5 C | 2.15428 | 1.14000 + 32 H | 6 C | 2.15430 | 1.14001 + 33 H | 12 C | 2.15428 | 1.14000 + 34 H | 12 C | 2.15428 | 1.14000 + 35 H | 13 C | 2.15429 | 1.14000 + 36 H | 20 C | 2.15429 | 1.14000 + 37 H | 20 C | 2.15428 | 1.14000 + 38 H | 21 C | 2.15430 | 1.14001 + 39 H | 27 C | 2.15428 | 1.14000 + 40 H | 27 C | 2.15428 | 1.14000 + 41 H | 28 C | 2.15429 | 1.14000 + ------------------------------------------------------------------------------ + number of included internuclear distances: 38 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 4 C | 1 O | 5 C | 116.49 + 4 C | 1 O | 15 Ca | 123.03 + 5 C | 1 O | 15 Ca | 120.36 + 6 C | 2 O | 15 Ca | 126.20 + 1 O | 4 C | 11 C | 115.15 + 1 O | 5 C | 6 C | 107.08 + 1 O | 5 C | 30 H | 109.86 + 1 O | 5 C | 31 H | 109.47 + 6 C | 5 C | 30 H | 109.86 + 6 C | 5 C | 31 H | 110.65 + 30 H | 5 C | 31 H | 109.86 + 2 O | 6 C | 5 C | 120.20 + 2 O | 6 C | 32 H | 90.04 + 5 C | 6 C | 32 H | 90.04 + 11 C | 8 O | 12 C | 114.95 + 11 C | 8 O | 15 Ca | 122.57 + 12 C | 8 O | 15 Ca | 119.18 + 13 C | 9 O | 15 Ca | 125.63 + 4 C | 11 C | 8 O | 115.15 + 8 O | 12 C | 13 C | 107.28 + 8 O | 12 C | 33 H | 109.83 + 8 O | 12 C | 34 H | 109.47 + 13 C | 12 C | 33 H | 109.83 + 13 C | 12 C | 34 H | 110.55 + 33 H | 12 C | 34 H | 109.83 + 9 O | 13 C | 12 C | 120.59 + 9 O | 13 C | 35 H | 90.22 + 12 C | 13 C | 35 H | 90.22 + 1 O | 15 Ca | 2 O | 64.06 + 1 O | 15 Ca | 8 O | 62.68 + 1 O | 15 Ca | 9 O | 127.16 + 1 O | 15 Ca | 16 O | 132.46 + 1 O | 15 Ca | 17 O | 83.74 + 1 O | 15 Ca | 23 O | 131.31 + 1 O | 15 Ca | 24 O | 86.13 + 2 O | 15 Ca | 8 O | 126.51 + 2 O | 15 Ca | 9 O | 168.62 + 2 O | 15 Ca | 16 O | 83.74 + 2 O | 15 Ca | 17 O | 94.67 + 2 O | 15 Ca | 23 O | 75.12 + 2 O | 15 Ca | 24 O | 85.51 + 8 O | 15 Ca | 9 O | 64.55 + 8 O | 15 Ca | 16 O | 131.31 + 8 O | 15 Ca | 17 O | 75.12 + 8 O | 15 Ca | 23 O | 151.11 + 8 O | 15 Ca | 24 O | 95.60 + 9 O | 15 Ca | 16 O | 86.13 + 9 O | 15 Ca | 17 O | 85.51 + 9 O | 15 Ca | 23 O | 95.60 + 9 O | 15 Ca | 24 O | 96.55 + 16 O | 15 Ca | 17 O | 64.06 + 16 O | 15 Ca | 23 O | 62.68 + 16 O | 15 Ca | 24 O | 127.16 + 17 O | 15 Ca | 23 O | 126.51 + 17 O | 15 Ca | 24 O | 168.62 + 23 O | 15 Ca | 24 O | 64.55 + 15 Ca | 16 O | 19 C | 123.03 + 15 Ca | 16 O | 20 C | 120.36 + 19 C | 16 O | 20 C | 116.49 + 15 Ca | 17 O | 21 C | 126.20 + 16 O | 19 C | 26 C | 115.15 + 16 O | 20 C | 21 C | 107.08 + 16 O | 20 C | 36 H | 109.86 + 16 O | 20 C | 37 H | 109.47 + 21 C | 20 C | 36 H | 109.86 + 21 C | 20 C | 37 H | 110.65 + 36 H | 20 C | 37 H | 109.86 + 17 O | 21 C | 20 C | 120.20 + 17 O | 21 C | 38 H | 90.04 + 20 C | 21 C | 38 H | 90.04 + 15 Ca | 23 O | 26 C | 122.57 + 15 Ca | 23 O | 27 C | 119.18 + 26 C | 23 O | 27 C | 114.95 + 15 Ca | 24 O | 28 C | 125.63 + 19 C | 26 C | 23 O | 115.15 + 23 O | 27 C | 28 C | 107.28 + 23 O | 27 C | 39 H | 109.83 + 23 O | 27 C | 40 H | 109.47 + 28 C | 27 C | 39 H | 109.83 + 28 C | 27 C | 40 H | 110.55 + 39 H | 27 C | 40 H | 109.83 + 24 O | 28 C | 27 C | 120.59 + 24 O | 28 C | 41 H | 90.22 + 27 C | 28 C | 41 H | 90.22 + ------------------------------------------------------------------------------ + number of included internuclear angles: 84 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * def2-svp on all atoms + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.26617678E+03 -0.005343 + 1 S 3.40870102E+02 -0.039890 + 1 S 7.73631352E+01 -0.178539 + 1 S 2.14796449E+01 -0.464277 + 1 S 6.65894331E+00 -0.443097 + + 2 S 8.09759757E-01 1.000000 + + 3 S 2.55307722E-01 1.000000 + + 4 P 1.77215043E+01 0.043395 + 4 P 3.86355054E+00 0.230941 + 4 P 1.04809209E+00 0.513753 + + 5 P 2.76415444E-01 1.000000 + + 6 D 1.20000000E+00 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30107010E+01 0.019682 + 1 S 1.96225720E+00 0.137965 + 1 S 4.44537960E-01 0.478319 + + 2 S 1.21949620E-01 1.000000 + + 3 P 8.00000000E-01 1.000000 + + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.23840169E+03 0.005457 + 1 S 1.86290050E+02 0.040638 + 1 S 4.22511763E+01 0.180256 + 1 S 1.16765579E+01 0.463151 + 1 S 3.59305065E+00 0.440872 + + 2 S 4.02451474E-01 1.000000 + + 3 S 1.30901827E-01 1.000000 + + 4 P 9.46809706E+00 0.038388 + 4 P 2.01035451E+00 0.211170 + 4 P 5.47710047E-01 0.513282 + + 5 P 1.52686138E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + Ca (Calcium) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.51387139E+04 0.003948 + 1 S 5.27641113E+03 0.030234 + 1 S 1.20046926E+03 0.149520 + 1 S 3.38718105E+02 0.515973 + 1 S 1.09853859E+02 1.033951 + 1 S 3.76088803E+01 0.769379 + + 2 S 7.31079776E+01 -0.282685 + 2 S 8.24077057E+00 1.679609 + 2 S 3.29598130E+00 1.280377 + + 3 S 5.23418009E+00 -0.007687 + 3 S 8.41872205E-01 0.025382 + 3 S 3.65102940E-01 0.016512 + + 4 S 5.12224029E-02 1.000000 + + 5 S 1.98251114E-02 1.000000 + + 6 P 4.13113139E+02 0.020327 + 6 P 9.69357862E+01 0.147303 + 6 P 3.03721547E+01 0.548872 + 6 P 1.06847768E+01 1.044066 + 6 P 3.88212584E+00 0.686535 + + 7 P 1.79930163E+00 0.754102 + 7 P 6.91890565E-01 1.340930 + 7 P 2.63640241E-01 0.563920 + + 8 P 7.49790000E-02 1.000000 + + 9 D 5.49790939E+00 0.073770 + 9 D 1.31771280E+00 0.260529 + 9 D 3.21886826E-01 0.452338 + + 10 D 7.05286149E-02 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O def2-svp 6 14 3s2p1d + H def2-svp 3 5 2s1p + C def2-svp 6 14 3s2p1d + Ca def2-svp 10 24 5s3p2d + + + Basis "cd basis" -> "" (spherical) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.87682166E+03 0.144356 + 1 S 1.00474430E+03 0.292004 + 1 S 3.69757995E+02 1.025852 + 1 S 1.42944240E+02 2.287552 + 1 S 5.78366425E+01 3.608024 + 1 S 2.43864983E+01 2.373787 + 1 S 1.06622662E+01 0.048941 + + 2 S 4.80704370E+00 1.000000 + + 3 S 2.22107700E+00 1.000000 + + 4 S 1.04477950E+00 1.000000 + + 5 S 4.96842500E-01 1.000000 + + 6 S 2.37138400E-01 1.000000 + + 7 P 6.42613382E+01 -0.012666 + 7 P 1.63006076E+01 -0.037874 + + 8 P 4.35505420E+00 1.000000 + + 9 P 1.20195540E+00 1.000000 + + 10 P 3.35419600E-01 1.000000 + + 11 D 9.21466110E+00 -0.059791 + 11 D 2.84352510E+00 -0.084672 + + 12 D 9.95575900E-01 1.000000 + + 13 D 3.64944100E-01 1.000000 + + 14 F 2.64201150E+00 1.000000 + 14 F 7.34561300E-01 1.000000 + + 15 G 1.39310000E+00 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.56752927E+01 0.018689 + 1 S 3.60635780E+00 0.063167 + 1 S 1.20800160E+00 0.120461 + + 2 S 4.72679400E-01 1.000000 + + 3 S 2.01810000E-01 1.000000 + + 4 P 2.02813650E+00 1.000000 + 4 P 5.35873000E-01 1.000000 + + 5 D 2.21651240E+00 1.000000 + + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.86109163E+03 0.074417 + 1 S 6.42993976E+02 0.165396 + 1 S 2.35110572E+02 0.557648 + 1 S 9.07028894E+01 1.310830 + 1 S 3.67794552E+01 2.169468 + 1 S 1.56046273E+01 1.766885 + 1 S 6.89072940E+00 0.293077 + + 2 S 3.14788500E+00 1.000000 + + 3 S 1.47772870E+00 1.000000 + + 4 S 7.07646600E-01 1.000000 + + 5 S 3.43012200E-01 1.000000 + + 6 S 1.66945300E-01 1.000000 + + 7 P 1.35472892E+01 -0.020648 + 7 P 5.46694190E+00 -0.011528 + + 8 P 2.17517210E+00 1.000000 + + 9 P 8.58219400E-01 1.000000 + + 10 P 3.37672000E-01 1.000000 + + 11 D 5.92872530E+00 -0.022595 + 11 D 1.98092090E+00 -0.047683 + + 12 D 8.05541700E-01 1.000000 + + 13 D 3.53124400E-01 1.000000 + + 14 F 1.67556260E+00 0.008880 + 14 F 5.99753600E-01 0.006990 + + 15 G 1.00246000E+00 1.000000 + + Ca (Calcium) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.79176370E+04 0.683165 + 1 S 8.06145969E+03 0.391831 + 1 S 3.60134247E+03 2.639130 + 1 S 1.62001226E+03 4.373424 + 1 S 7.78428485E+02 9.572279 + 1 S 3.57755424E+02 13.171518 + 1 S 1.72702605E+02 8.997857 + 1 S 8.49193850E+01 -0.454548 + 1 S 4.10281476E+01 -0.498741 + 1 S 2.01494249E+01 9.207937 + 1 S 1.02489427E+01 7.230122 + 1 S 5.05551490E+00 -1.903949 + + 2 S 2.62238940E+00 1.000000 + + 3 S 1.34588640E+00 1.000000 + + 4 S 6.96338100E-01 1.000000 + + 5 S 3.56506900E-01 1.000000 + + 6 S 1.85382900E-01 1.000000 + + 7 S 9.75465000E-02 1.000000 + + 8 S 5.08517000E-02 1.000000 + + 9 P 1.25452782E+01 -0.006007 + 9 P 3.50254090E+00 -0.006606 + + 10 P 1.00110180E+00 1.000000 + + 11 P 2.90272100E-01 1.000000 + + 12 P 8.45726000E-02 1.000000 + + 13 D 9.50069870E+00 0.001266 + 13 D 3.02100150E+00 0.002940 + + 14 D 9.76366800E-01 1.000000 + + 15 D 3.18691800E-01 1.000000 + + 16 D 1.04368700E-01 1.000000 + + 17 F 2.45319310E+00 -0.008331 + 17 F 7.22936500E-01 -0.000644 + 17 F 2.11712100E-01 0.002125 + + 18 G 9.85487500E-01 1.000000 + + + + Summary of "cd basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O weigend coulomb fitting 15 49 6s4p3d1f1g + H weigend coulomb fitting 5 11 3s1p1d + C weigend coulomb fitting 15 49 6s4p3d1f1g + Ca weigend coulomb fitting 18 56 8s4p4d1f1g + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O def2-svp 6 14 3s2p1d + H def2-svp 3 5 2s1p + C def2-svp 6 14 3s2p1d + Ca def2-svp 10 24 5s3p2d + + + Symmetry analysis of basis + -------------------------- + + a 204 + b 200 + + max2e 50625 + mem2 3995439 + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 41 + No. of electrons : 176 + Alpha electrons : 88 + Beta electrons : 88 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 404 + number of shells: 190 + A Charge density fitting basis will be used. + CD basis - number of functions: 1256 + number of shells: 418 + An Exch-Corr fitting basis will be used. + XC basis - number of functions: 1256 + number of shells: 418 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 14.0 434 + H 0.35 45 15.0 434 + C 0.70 49 15.0 434 + Ca 1.80 112 11.0 590 + Grid pruning is: on + Number of quadrature shells: 1052 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(40%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 50 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Dispersion Parameters + --------------------- + + DFT-D3BJ Model + s6 scale factor : 1.000000000000 + s8 scale factor : 0.787500000000 + a1 parameter : 0.428900000000 + a2 parameter : 4.440700000000 + vdW contrib : -0.048085148437 + + + !! nbf/nmo/basis-name mismatch + nbf= 404 nbf_file= 126 + nmo= 404 nmo_file= 126 + basis="ao basis" basis_file="ao basis" + + Either an incorrect movecs file was + specified, or linear dependence has changed, + or the basis name was changed. + + Loading old vectors from job with title : + + + + + Load of old vectors failed. Forcing atomic density guess + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -1735.67324142 + WARNING: movecs_in_org=./dftd3_c6cn.movecs not equal to movecs_in=atomic + Time after variat. SCF: 2.5 + + 3 Center 2 Electron Integral Information + ---------------------------------------- + Maximum number of 3-center 2e- integrals is: 204999296. + This is reduced with Schwarz screening to: 73150696. + Incore requires a per proc buffer size of: 66217577. + Minimum dble words available (all nodes) is: 567222060 + This is reduced (for later use) to: 564596898 + proc 0 Suggested buffer size is: 66217577 + Max Suggested buffer size is: 66217577 + no. integral batches is: 1722 + + Incore memory use for 3-center 2e- integrals is turned off. + Time prior to 1st pass: 2.5 + + Grid_pts file = ./dftd3_c6cn.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 224 Max. recs in file = 799870 + + Grid integrated density: 176.001590714188 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 280.84 280835188 + Stack Space remaining (MW): 283.63 283633564 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=40,ls=0.0,diis 1 -1749.6966330194 -4.06D+03 1.75D-02 2.25D+02 24.7 + Grid integrated density: 176.001463198804 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 2 -1747.1805575046 2.52D+00 4.78D-02 3.63D+01 58.1 + Grid integrated density: 176.001124949100 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 3 -1735.6985603066 1.15D+01 3.04D-02 4.02D+01 88.9 + Grid integrated density: 176.001176248918 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 4 -1744.4309288276 -8.73D+00 1.28D-02 4.38D+00 120.0 + Grid integrated density: 176.001300898194 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 5 -1745.5022471668 -1.07D+00 6.70D-03 5.63D-01 151.3 + Grid integrated density: 176.001472327051 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 6 -1745.6949768093 -1.93D-01 4.07D-03 4.34D-01 184.8 + Grid integrated density: 176.001873981710 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 7 -1745.8541579663 -1.59D-01 2.82D-03 1.86D-02 216.1 + Grid integrated density: 176.002213203574 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d=40,ls=0.0,diis 8 -1745.8448040339 9.35D-03 1.61D-03 2.03D-01 247.6 + Grid integrated density: 176.002422745282 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 9 -1745.8875522103 -4.27D-02 5.13D-03 8.39D-02 281.4 + Grid integrated density: 176.002425180379 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 10 -1745.7870689634 1.00D-01 1.76D-03 7.28D-01 314.4 + Grid integrated density: 176.002423387900 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 11 -1745.7843062001 2.76D-03 4.43D-03 5.97D-01 347.7 + Grid integrated density: 176.002549533899 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 12 -1745.9054198470 -1.21D-01 1.17D-03 9.05D-03 381.3 + Grid integrated density: 176.002574476847 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 13 -1745.9043686481 1.05D-03 1.41D-03 2.37D-02 414.2 + Grid integrated density: 176.002610863902 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 14 -1745.8740226323 3.03D-02 2.66D-04 1.67D-01 449.9 + Grid integrated density: 176.002618018394 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 15 -1745.8724543881 1.57D-03 2.98D-04 1.84D-01 483.7 + Grid integrated density: 176.002626374073 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 16 -1745.8624500352 1.00D-02 4.67D-04 2.32D-01 517.3 + Grid integrated density: 176.002618234842 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 17 -1745.8756540015 -1.32D-02 7.44D-05 1.76D-01 550.5 + Grid integrated density: 176.002620721366 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 18 -1745.8733335163 2.32D-03 1.39D-04 1.88D-01 584.7 + Grid integrated density: 176.002623441469 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 19 -1745.8691397524 4.19D-03 1.03D-03 2.07D-01 617.9 + Grid integrated density: 176.002639540934 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 20 -1745.8366790478 3.25D-02 2.91D-03 3.43D-01 652.0 + Grid integrated density: 176.002570159972 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 21 -1745.9096964087 -7.30D-02 5.69D-04 1.06D-02 686.1 + Grid integrated density: 176.002564119878 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 22 -1745.9121705391 -2.47D-03 1.72D-04 7.07D-04 719.8 + Grid integrated density: 176.002568880379 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 23 -1745.9121659978 4.54D-06 1.11D-04 1.66D-03 754.0 + Grid integrated density: 176.002567244099 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 24 -1745.9124569981 -2.91D-04 5.84D-05 5.71D-04 790.6 + Grid integrated density: 176.002566368544 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 25 -1745.9125599639 -1.03D-04 5.10D-05 2.06D-04 824.8 + Grid integrated density: 176.002565303808 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 26 -1745.9126073221 -4.74D-05 2.36D-05 2.87D-05 858.2 + Grid integrated density: 176.002564753522 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 27 -1745.9126177580 -1.04D-05 6.30D-06 1.40D-06 891.8 + Grid integrated density: 176.002564608030 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 28 -1745.9126200887 -2.33D-06 8.16D-07 8.84D-09 925.2 + Grid integrated density: 176.002564589568 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 29 -1745.9126209081 -8.19D-07 5.25D-07 7.82D-10 959.4 + + + Total DFT energy = -1745.912620908059 + One electron energy = -6989.080000568495 + Coulomb energy = 3110.819340892635 + Exchange-Corr. energy = -175.377007713156 + Nuclear repulsion energy = 2307.773131629394 + + Dispersion correction = -0.048085148437 + + Numeric. integr. density = 176.002564589568 + + Total iterative time = 956.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a 45.0 45.0 + b 43.0 43.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.437905D+02 Symmetry=a + MO Center= -3.6D-21, -4.5D-21, -1.8D-01, r^2= 2.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 161 0.995033 15 Ca s + + Vector 2 Occ=2.000000D+00 E=-1.881805D+01 Symmetry=b + MO Center= -2.9D-09, 3.1D-09, 8.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698694 1 O s 185 -0.698694 16 O s + 2 -0.032383 1 O s 186 0.032383 16 O s + 3 0.027769 1 O s 187 -0.027769 16 O s + + Vector 3 Occ=2.000000D+00 E=-1.881803D+01 Symmetry=a + MO Center= 2.9D-09, -3.1D-09, 8.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698679 1 O s 185 0.698679 16 O s + 2 -0.032141 1 O s 186 -0.032141 16 O s + 3 0.026946 1 O s 187 0.026946 16 O s + + Vector 4 Occ=2.000000D+00 E=-1.881597D+01 Symmetry=b + MO Center= 2.0D-10, 1.7D-09, -8.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 0.698687 8 O s 265 -0.698687 23 O s + 82 -0.032472 8 O s 266 0.032472 23 O s + 83 0.028189 8 O s 267 -0.028189 23 O s + + Vector 5 Occ=2.000000D+00 E=-1.881595D+01 Symmetry=a + MO Center= -2.0D-10, -1.7D-09, -8.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 0.698671 8 O s 265 0.698671 23 O s + 82 -0.032195 8 O s 266 -0.032195 23 O s + 83 0.026874 8 O s 267 0.026874 23 O s + + Vector 6 Occ=2.000000D+00 E=-1.871490D+01 Symmetry=a + MO Center= 7.4D-09, 4.2D-09, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.698480 2 O s 199 0.698480 17 O s + 16 -0.032479 2 O s 200 -0.032479 17 O s + 17 0.027280 2 O s 201 0.027280 17 O s + + Vector 7 Occ=2.000000D+00 E=-1.871490D+01 Symmetry=b + MO Center= -7.4D-09, -4.2D-09, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.698638 2 O s 199 -0.698638 17 O s + 16 -0.032471 2 O s 200 0.032471 17 O s + 17 0.027264 2 O s 201 -0.027264 17 O s + + Vector 8 Occ=2.000000D+00 E=-1.871420D+01 Symmetry=b + MO Center= -6.3D-09, -1.6D-09, -1.7D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.698651 9 O s 279 -0.698651 24 O s + 96 -0.032418 9 O s 280 0.032418 24 O s + 97 0.027314 9 O s 281 -0.027314 24 O s + + Vector 9 Occ=2.000000D+00 E=-1.871420D+01 Symmetry=a + MO Center= 6.3D-09, 1.6D-09, -1.7D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.698505 9 O s 279 0.698505 24 O s + 96 -0.032284 9 O s 280 -0.032284 24 O s + 97 0.026765 9 O s 281 0.026765 24 O s + + Vector 10 Occ=2.000000D+00 E=-1.481092D+01 Symmetry=a + MO Center= -3.2D-19, -1.3D-19, -1.8D-01, r^2= 4.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 162 1.036495 15 Ca s 161 -0.321646 15 Ca s + 163 0.031697 15 Ca s 164 -0.028050 15 Ca s + + Vector 11 Occ=2.000000D+00 E=-1.225040D+01 Symmetry=b + MO Center= 3.5D-19, -4.8D-19, -1.8D-01, r^2= 3.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.909249 15 Ca px 167 0.401755 15 Ca py + + Vector 12 Occ=2.000000D+00 E=-1.224947D+01 Symmetry=a + MO Center= -3.7D-19, 1.7D-18, -1.8D-01, r^2= 3.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.994219 15 Ca pz + + Vector 13 Occ=2.000000D+00 E=-1.224897D+01 Symmetry=b + MO Center= -4.1D-19, -7.3D-19, -1.8D-01, r^2= 3.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 0.909174 15 Ca py 166 -0.401780 15 Ca px + + Vector 14 Occ=2.000000D+00 E=-9.976426D+00 Symmetry=a + MO Center= 8.8D-16, -1.4D-17, 6.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.685207 4 C s 218 0.685207 19 C s + 114 0.137008 11 C s 298 0.137008 26 C s + 35 0.032876 4 C s 219 0.032876 19 C s + + Vector 15 Occ=2.000000D+00 E=-9.976407D+00 Symmetry=b + MO Center= -1.8D-12, -2.1D-13, 6.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.687351 4 C s 218 -0.687351 19 C s + 114 0.125982 11 C s 298 -0.125982 26 C s + 35 0.032503 4 C s 219 -0.032503 19 C s + + Vector 16 Occ=2.000000D+00 E=-9.975946D+00 Symmetry=a + MO Center= 1.8D-12, 2.1D-13, -1.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.685067 11 C s 298 0.685067 26 C s + 34 -0.136289 4 C s 218 -0.136289 19 C s + 115 0.033809 11 C s 299 0.033809 26 C s + + Vector 17 Occ=2.000000D+00 E=-9.975940D+00 Symmetry=b + MO Center= -1.7D-16, 8.9D-16, -1.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.687201 11 C s 298 -0.687201 26 C s + 34 -0.125223 4 C s 218 0.125223 19 C s + 115 0.033578 11 C s 299 -0.033578 26 C s + + Vector 18 Occ=2.000000D+00 E=-9.963272D+00 Symmetry=a + MO Center= -1.2D-10, 5.1D-11, 1.6D+00, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.698225 5 C s 232 0.698225 20 C s + 49 0.037272 5 C s 233 0.037272 20 C s + 50 -0.025605 5 C s 234 -0.025605 20 C s + + Vector 19 Occ=2.000000D+00 E=-9.963266D+00 Symmetry=b + MO Center= 1.2D-10, -5.1D-11, 1.6D+00, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.698233 5 C s 232 -0.698233 20 C s + 49 0.037067 5 C s 233 -0.037067 20 C s + + Vector 20 Occ=2.000000D+00 E=-9.960577D+00 Symmetry=a + MO Center= 9.2D-09, 1.8D-08, -1.5D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 0.698246 12 C s 312 0.698246 27 C s + 129 0.037048 12 C s 313 0.037048 27 C s + 130 -0.025127 12 C s 314 -0.025127 27 C s + + Vector 21 Occ=2.000000D+00 E=-9.960575D+00 Symmetry=b + MO Center= -9.2D-09, -1.8D-08, -1.5D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 0.698248 12 C s 312 -0.698248 27 C s + 129 0.036915 12 C s 313 -0.036915 27 C s + + Vector 22 Occ=2.000000D+00 E=-9.945997D+00 Symmetry=a + MO Center= -3.9D-09, -4.5D-10, 1.8D+00, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.698222 6 C s 246 0.698222 21 C s + 63 0.037504 6 C s 247 0.037504 21 C s + 64 -0.025946 6 C s 248 -0.025946 21 C s + + Vector 23 Occ=2.000000D+00 E=-9.945992D+00 Symmetry=b + MO Center= 3.9D-09, 4.5D-10, 1.8D+00, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.698236 6 C s 246 -0.698236 21 C s + 63 0.037392 6 C s 247 -0.037392 21 C s + 64 -0.025542 6 C s 248 0.025542 21 C s + + Vector 24 Occ=2.000000D+00 E=-9.943882D+00 Symmetry=a + MO Center= 9.5D-15, 4.7D-15, -2.0D+00, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 0.698245 13 C s 326 0.698245 28 C s + 143 0.037314 13 C s 327 0.037314 28 C s + 144 -0.026819 13 C s 328 -0.026819 28 C s + + Vector 25 Occ=2.000000D+00 E=-9.943874D+00 Symmetry=b + MO Center= 1.8D-15, 3.3D-16, -2.0D+00, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 0.698261 13 C s 326 -0.698261 28 C s + 143 0.037045 13 C s 327 -0.037045 28 C s + + Vector 26 Occ=2.000000D+00 E=-1.552066D+00 Symmetry=a + MO Center= -2.7D-19, 1.1D-19, -1.8D-01, r^2= 4.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 1.062496 15 Ca s 162 -0.437899 15 Ca s + 161 0.112520 15 Ca s 164 0.029437 15 Ca s + + Vector 27 Occ=2.000000D+00 E=-9.861471D-01 Symmetry=b + MO Center= -2.3D-13, 7.4D-13, 9.5D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.257890 1 O s 186 -0.257890 16 O s + 82 0.244788 8 O s 266 -0.244788 23 O s + 3 0.160842 1 O s 187 -0.160842 16 O s + 170 -0.154700 15 Ca py 83 0.151642 8 O s + 267 -0.151642 23 O s 1 0.129328 1 O s + + Vector 28 Occ=2.000000D+00 E=-9.841617D-01 Symmetry=a + MO Center= 2.1D-13, -7.6D-13, 1.6D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.265567 1 O s 186 0.265567 16 O s + 82 0.239826 8 O s 266 0.239826 23 O s + 3 0.166715 1 O s 187 0.166715 16 O s + 83 0.149548 8 O s 267 0.149548 23 O s + 1 0.133198 1 O s 185 0.133198 16 O s + + Vector 29 Occ=2.000000D+00 E=-9.697018D-01 Symmetry=b + MO Center= -5.7D-13, 2.4D-12, 7.6D-03, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 -0.252726 8 O s 266 0.252726 23 O s + 2 0.237969 1 O s 186 -0.237969 16 O s + 83 -0.161063 8 O s 267 0.161063 23 O s + 169 0.155694 15 Ca px 3 0.152615 1 O s + 187 -0.152615 16 O s 81 -0.126398 8 O s + + Vector 30 Occ=2.000000D+00 E=-9.684982D-01 Symmetry=a + MO Center= 6.0D-13, -2.3D-12, -6.6D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 0.266759 8 O s 266 0.266759 23 O s + 2 -0.232425 1 O s 186 -0.232425 16 O s + 83 0.169954 8 O s 267 0.169954 23 O s + 3 -0.149655 1 O s 187 -0.149655 16 O s + 171 -0.140398 15 Ca pz 81 0.133303 8 O s + + Vector 31 Occ=2.000000D+00 E=-9.246897D-01 Symmetry=b + MO Center= 1.7D-13, 1.2D-13, 6.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.369037 15 Ca px 16 0.264559 2 O s + 200 -0.264559 17 O s 170 0.192523 15 Ca py + 63 0.155196 6 C s 247 -0.155196 21 C s + 17 0.149396 2 O s 201 -0.149396 17 O s + 15 0.134944 2 O s 199 -0.134944 17 O s + + Vector 32 Occ=2.000000D+00 E=-9.237655D-01 Symmetry=a + MO Center= -7.8D-14, -9.3D-14, 8.7D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.417318 15 Ca pz 16 0.277231 2 O s + 200 0.277231 17 O s 63 0.164090 6 C s + 247 0.164090 21 C s 17 0.158813 2 O s + 201 0.158813 17 O s 15 0.141564 2 O s + 168 -0.141206 15 Ca pz 199 0.141564 17 O s + + Vector 33 Occ=2.000000D+00 E=-9.169870D-01 Symmetry=a + MO Center= -3.2D-12, -1.9D-12, -1.0D+00, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.292887 9 O s 280 0.292887 24 O s + 171 -0.232525 15 Ca pz 143 0.176757 13 C s + 327 0.176757 28 C s 97 0.167842 9 O s + 281 0.167842 24 O s 95 0.149091 9 O s + 279 0.149091 24 O s 16 0.147166 2 O s + + Vector 34 Occ=2.000000D+00 E=-9.168702D-01 Symmetry=b + MO Center= 3.1D-12, 1.9D-12, -8.6D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.283766 9 O s 280 -0.283766 24 O s + 169 -0.243902 15 Ca px 143 0.171107 13 C s + 327 -0.171107 28 C s 16 0.168292 2 O s + 200 -0.168292 17 O s 97 0.159510 9 O s + 281 -0.159510 24 O s 95 0.144141 9 O s + + Vector 35 Occ=2.000000D+00 E=-8.962228D-01 Symmetry=b + MO Center= -5.7D-15, 5.7D-16, -1.7D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 0.949835 15 Ca py 169 -0.372567 15 Ca px + 167 -0.319846 15 Ca py 166 0.125464 15 Ca px + 2 0.053658 1 O s 186 -0.053658 16 O s + 82 0.053294 8 O s 266 -0.053294 23 O s + 96 -0.036535 9 O s 280 0.036535 24 O s + + Vector 36 Occ=2.000000D+00 E=-8.858871D-01 Symmetry=a + MO Center= 6.3D-15, 2.6D-15, -2.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.919289 15 Ca pz 168 -0.309382 15 Ca pz + 96 0.129557 9 O s 280 0.129557 24 O s + 16 -0.102819 2 O s 200 -0.102819 17 O s + 143 0.092513 13 C s 327 0.092513 28 C s + 63 -0.076970 6 C s 247 -0.076970 21 C s + + Vector 37 Occ=2.000000D+00 E=-8.824412D-01 Symmetry=b + MO Center= 1.7D-14, 6.8D-15, -2.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.855261 15 Ca px 170 0.350504 15 Ca py + 166 -0.287671 15 Ca px 96 0.129292 9 O s + 280 -0.129292 24 O s 167 -0.117873 15 Ca py + 16 -0.100633 2 O s 200 0.100633 17 O s + 143 0.095015 13 C s 327 -0.095015 28 C s + + Vector 38 Occ=2.000000D+00 E=-7.074424D-01 Symmetry=a + MO Center= 1.5D-11, -4.4D-11, 1.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.191789 4 C s 219 0.191789 19 C s + 49 -0.183817 5 C s 115 0.184285 11 C s + 233 -0.183817 20 C s 299 0.184285 26 C s + 129 -0.168122 12 C s 313 -0.168122 27 C s + 84 0.097408 8 O px 268 -0.097408 23 O px + + Vector 39 Occ=2.000000D+00 E=-7.073842D-01 Symmetry=b + MO Center= -1.5D-11, 4.4D-11, 1.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.192503 4 C s 219 -0.192503 19 C s + 115 0.185871 11 C s 299 -0.185871 26 C s + 49 -0.182457 5 C s 233 0.182457 20 C s + 129 -0.168005 12 C s 313 0.168005 27 C s + 84 0.097941 8 O px 268 0.097941 23 O px + + Vector 40 Occ=2.000000D+00 E=-6.651780D-01 Symmetry=a + MO Center= 6.7D-16, -6.7D-16, -1.8D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.217680 12 C s 313 -0.217680 27 C s + 49 0.210132 5 C s 233 0.210132 20 C s + 128 0.103639 12 C s 312 0.103639 27 C s + 48 -0.100013 5 C s 232 -0.100013 20 C s + 63 0.095331 6 C s 143 -0.095193 13 C s + + Vector 41 Occ=2.000000D+00 E=-6.648371D-01 Symmetry=b + MO Center= 7.7D-15, 3.9D-15, -9.5D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.218002 12 C s 313 0.218002 27 C s + 49 0.211343 5 C s 233 -0.211343 20 C s + 128 0.103662 12 C s 312 -0.103662 27 C s + 48 -0.100528 5 C s 232 0.100528 20 C s + 63 0.094937 6 C s 143 -0.094555 13 C s + + Vector 42 Occ=2.000000D+00 E=-6.160159D-01 Symmetry=a + MO Center= -7.5D-13, 2.9D-12, 1.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.181295 4 C s 219 0.181295 19 C s + 115 0.173085 11 C s 299 0.173085 26 C s + 129 0.128110 12 C s 313 0.128110 27 C s + 49 0.118096 5 C s 233 0.118096 20 C s + 143 0.111928 13 C s 327 0.111928 28 C s + + Vector 43 Occ=2.000000D+00 E=-6.151863D-01 Symmetry=b + MO Center= 7.6D-13, -2.9D-12, 1.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.179654 4 C s 219 -0.179654 19 C s + 115 0.170676 11 C s 299 -0.170676 26 C s + 129 0.127542 12 C s 313 -0.127542 27 C s + 49 0.118028 5 C s 233 -0.118028 20 C s + 82 -0.112326 8 O s 266 0.112326 23 O s + + Vector 44 Occ=2.000000D+00 E=-5.343948D-01 Symmetry=b + MO Center= -3.2D-13, 8.4D-13, 2.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.168340 1 O py 189 0.168340 16 O py + 115 0.155480 11 C s 299 -0.155480 26 C s + 35 -0.130964 4 C s 219 0.130964 19 C s + 63 -0.130264 6 C s 247 0.130264 21 C s + 84 0.124994 8 O px 268 0.124994 23 O px + + Vector 45 Occ=2.000000D+00 E=-5.333383D-01 Symmetry=a + MO Center= 3.6D-13, -8.1D-13, 2.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.171439 1 O py 189 -0.171439 16 O py + 115 0.155832 11 C s 299 0.155832 26 C s + 35 -0.134987 4 C s 219 -0.134987 19 C s + 63 -0.126090 6 C s 247 -0.126090 21 C s + 84 0.124042 8 O px 268 -0.124042 23 O px + + Vector 46 Occ=2.000000D+00 E=-5.157476D-01 Symmetry=a + MO Center= 6.2D-13, -3.8D-12, -1.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.151092 13 C s 327 0.151092 28 C s + 63 0.125552 6 C s 247 0.125552 21 C s + 84 0.122616 8 O px 268 -0.122616 23 O px + 38 0.101885 4 C py 222 -0.101885 19 C py + 4 -0.096676 1 O px 188 0.096676 16 O px + + Vector 47 Occ=2.000000D+00 E=-5.157062D-01 Symmetry=b + MO Center= -6.7D-13, 3.8D-12, -9.0D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.149755 13 C s 327 -0.149755 28 C s + 63 0.125986 6 C s 247 -0.125986 21 C s + 84 0.119429 8 O px 268 0.119429 23 O px + 38 0.099951 4 C py 222 0.099951 19 C py + 4 -0.097304 1 O px 188 -0.097304 16 O px + + Vector 48 Occ=2.000000D+00 E=-4.940009D-01 Symmetry=b + MO Center= 1.2D-12, -3.9D-12, 3.3D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.114354 12 C s 132 0.114265 12 C py + 313 0.114354 27 C s 316 0.114265 27 C py + 49 0.112692 5 C s 233 -0.112692 20 C s + 63 -0.110337 6 C s 247 0.110337 21 C s + 143 0.108753 13 C s 327 -0.108753 28 C s + + Vector 49 Occ=2.000000D+00 E=-4.938147D-01 Symmetry=a + MO Center= -1.1D-12, 3.9D-12, 6.3D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 -0.119581 6 C s 247 -0.119581 21 C s + 49 0.117787 5 C s 233 0.117787 20 C s + 129 -0.117103 12 C s 132 0.117428 12 C py + 313 -0.117103 27 C s 316 -0.117428 27 C py + 143 0.112669 13 C s 327 0.112669 28 C s + + Vector 50 Occ=2.000000D+00 E=-4.714583D-01 Symmetry=b + MO Center= -3.9D-12, 1.3D-11, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.174633 1 O py 189 0.174633 16 O py + 85 0.141742 8 O py 269 0.141742 23 O py + 38 -0.128929 4 C py 222 -0.128929 19 C py + 132 0.127833 12 C py 316 0.127833 27 C py + 117 0.109192 11 C px 301 0.109192 26 C px + + Vector 51 Occ=2.000000D+00 E=-4.712538D-01 Symmetry=a + MO Center= 3.9D-12, -1.2D-11, 1.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.178383 1 O py 189 -0.178383 16 O py + 85 0.148434 8 O py 269 -0.148434 23 O py + 132 0.125848 12 C py 316 -0.125848 27 C py + 38 -0.124835 4 C py 222 0.124835 19 C py + 117 0.113898 11 C px 301 -0.113898 26 C px + + Vector 52 Occ=2.000000D+00 E=-4.524783D-01 Symmetry=a + MO Center= -9.3D-14, 6.3D-14, 3.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.137410 1 O pz 190 0.137410 16 O pz + 51 -0.131249 5 C px 235 0.131249 20 C px + 131 0.108020 12 C px 315 -0.108020 27 C px + 345 -0.106191 30 H s 375 -0.106191 36 H s + 67 0.096084 6 C pz 147 -0.095687 13 C pz + + Vector 53 Occ=2.000000D+00 E=-4.458246D-01 Symmetry=b + MO Center= 3.9D-14, -6.9D-14, 9.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.170592 1 O pz 190 -0.170592 16 O pz + 51 -0.156022 5 C px 235 -0.156022 20 C px + 345 -0.130307 30 H s 375 0.130307 36 H s + 67 0.121465 6 C pz 251 -0.121465 21 C pz + 53 0.107784 5 C pz 237 -0.107784 20 C pz + + Vector 54 Occ=2.000000D+00 E=-4.403434D-01 Symmetry=a + MO Center= -4.4D-13, -2.8D-12, -6.5D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.133291 8 O pz 270 0.133291 23 O pz + 131 -0.126475 12 C px 315 0.126475 27 C px + 6 0.116321 1 O pz 190 0.116321 16 O pz + 53 0.115471 5 C pz 237 0.115471 20 C pz + 133 0.113021 12 C pz 317 0.113021 27 C pz + + Vector 55 Occ=2.000000D+00 E=-4.398322D-01 Symmetry=b + MO Center= 4.7D-13, 2.8D-12, -1.0D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.168333 12 C px 315 -0.168333 27 C px + 86 0.161771 8 O pz 270 -0.161771 23 O pz + 133 0.132715 12 C pz 317 -0.132715 27 C pz + 147 0.130417 13 C pz 331 -0.130417 28 C pz + 365 -0.120249 34 H s 395 0.120249 40 H s + + Vector 56 Occ=2.000000D+00 E=-4.252890D-01 Symmetry=a + MO Center= 7.1D-14, 8.9D-14, -1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.137628 12 C pz 317 0.137628 27 C pz + 365 -0.122585 34 H s 395 -0.122585 40 H s + 18 0.117619 2 O px 202 -0.117619 17 O px + 53 -0.114743 5 C pz 237 -0.114743 20 C pz + 4 0.113381 1 O px 188 -0.113381 16 O px + + Vector 57 Occ=2.000000D+00 E=-4.202356D-01 Symmetry=b + MO Center= 5.5D-15, -3.9D-14, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -0.122496 5 C pz 237 0.122496 20 C pz + 4 0.118091 1 O px 133 0.118235 12 C pz + 188 0.118091 16 O px 317 -0.118235 27 C pz + 18 0.109487 2 O px 202 0.109487 17 O px + 66 0.108048 6 C py 250 0.108048 21 C py + + Vector 58 Occ=2.000000D+00 E=-4.024025D-01 Symmetry=a + MO Center= -8.8D-14, 2.8D-13, -2.8D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.162211 1 O px 188 -0.162211 16 O px + 84 0.157930 8 O px 268 -0.157930 23 O px + 171 0.118972 15 Ca pz 131 -0.106248 12 C px + 315 0.106248 27 C px 118 0.096687 11 C py + 302 -0.096687 26 C py 7 0.093538 1 O px + + Vector 59 Occ=2.000000D+00 E=-4.006610D-01 Symmetry=b + MO Center= 5.9D-14, -3.4D-13, 8.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.173076 1 O px 188 0.173076 16 O px + 84 0.156400 8 O px 268 0.156400 23 O px + 169 0.111158 15 Ca px 66 0.106947 6 C py + 250 0.106947 21 C py 7 0.102357 1 O px + 53 -0.102322 5 C pz 191 0.102357 16 O px + + Vector 60 Occ=2.000000D+00 E=-3.893949D-01 Symmetry=b + MO Center= -6.9D-14, 1.0D-13, 3.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.128844 4 C s 219 -0.128844 19 C s + 115 -0.125995 11 C s 299 0.125995 26 C s + 52 0.122449 5 C py 76 0.122638 7 H s + 236 0.122449 20 C py 260 -0.122638 22 H s + 67 -0.120218 6 C pz 251 0.120218 21 C pz + + Vector 61 Occ=2.000000D+00 E=-3.884241D-01 Symmetry=a + MO Center= 4.0D-14, -3.9D-14, 3.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 -0.135432 6 C py 250 0.135432 21 C py + 52 0.134406 5 C py 236 -0.134406 20 C py + 35 0.129202 4 C s 219 0.129202 19 C s + 115 -0.120966 11 C s 299 -0.120966 26 C s + 76 0.115543 7 H s 260 0.115543 22 H s + + Vector 62 Occ=2.000000D+00 E=-3.682731D-01 Symmetry=b + MO Center= -2.1D-14, 1.3D-13, 2.1D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.176407 2 O px 202 0.176407 17 O px + 145 0.138926 13 C px 329 0.138926 28 C px + 67 -0.133017 6 C pz 98 0.132370 9 O px + 251 0.133017 21 C pz 282 0.132370 24 O px + 6 0.129212 1 O pz 190 -0.129212 16 O pz + + Vector 63 Occ=2.000000D+00 E=-3.663820D-01 Symmetry=a + MO Center= 2.5D-14, 1.5D-14, -1.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 0.168869 13 C px 329 -0.168869 28 C px + 67 -0.151630 6 C pz 251 -0.151630 21 C pz + 18 0.129854 2 O px 202 -0.129854 17 O px + 109 -0.116589 10 H s 293 -0.116589 25 H s + 5 -0.104543 1 O py 189 0.104543 16 O py + + Vector 64 Occ=2.000000D+00 E=-3.642789D-01 Symmetry=a + MO Center= -5.0D-16, -1.5D-13, -1.2D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.146380 6 C px 249 -0.146380 21 C px + 147 -0.142500 13 C pz 331 -0.142500 28 C pz + 86 0.126728 8 O pz 270 0.126728 23 O pz + 98 0.121301 9 O px 282 -0.121301 24 O px + 99 0.114413 9 O py 283 -0.114413 24 O py + + Vector 65 Occ=2.000000D+00 E=-3.595723D-01 Symmetry=b + MO Center= -4.5D-14, 2.0D-13, -2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 -0.136646 6 C py 147 0.137142 13 C pz + 250 -0.136646 21 C py 331 -0.137142 28 C pz + 119 -0.135845 11 C pz 303 0.135845 26 C pz + 37 0.129103 4 C px 221 0.129103 19 C px + 99 -0.123425 9 O py 283 -0.123425 24 O py + + Vector 66 Occ=2.000000D+00 E=-3.547879D-01 Symmetry=a + MO Center= 1.7D-13, -1.5D-12, 2.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.176683 2 O px 202 -0.176683 17 O px + 37 -0.154023 4 C px 221 0.154023 19 C px + 146 0.139810 13 C py 330 -0.139810 28 C py + 66 0.130676 6 C py 250 -0.130676 21 C py + 119 0.118237 11 C pz 303 0.118237 26 C pz + + Vector 67 Occ=2.000000D+00 E=-3.545711D-01 Symmetry=b + MO Center= -6.3D-15, 1.3D-12, 1.4D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.174565 6 C px 249 -0.174565 21 C px + 99 -0.171405 9 O py 283 -0.171405 24 O py + 18 0.162713 2 O px 202 0.162713 17 O px + 146 0.148106 13 C py 330 0.148106 28 C py + 17 -0.126518 2 O s 201 0.126518 17 O s + + Vector 68 Occ=2.000000D+00 E=-3.526890D-01 Symmetry=a + MO Center= -3.1D-13, 7.1D-13, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 0.126280 13 C px 329 -0.126280 28 C px + 65 -0.119923 6 C px 249 0.119923 21 C px + 86 0.119320 8 O pz 270 0.119320 23 O pz + 100 -0.118249 9 O pz 284 -0.118249 24 O pz + 20 0.109870 2 O pz 204 0.109870 17 O pz + + Vector 69 Occ=2.000000D+00 E=-3.516075D-01 Symmetry=b + MO Center= 2.8D-13, -7.1D-13, -5.4D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.125506 9 O px 147 -0.125205 13 C pz + 282 0.125506 24 O px 331 0.125205 28 C pz + 86 0.116470 8 O pz 270 -0.116470 23 O pz + 65 -0.111463 6 C px 249 -0.111463 21 C px + 6 -0.109479 1 O pz 190 0.109479 16 O pz + + Vector 70 Occ=2.000000D+00 E=-3.492636D-01 Symmetry=a + MO Center= -9.0D-14, -4.8D-14, -2.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.211843 9 O py 283 -0.211843 24 O py + 18 0.161374 2 O px 202 -0.161374 17 O px + 65 -0.136949 6 C px 249 0.136949 21 C px + 97 0.123775 9 O s 281 0.123775 24 O s + 146 -0.121320 13 C py 330 0.121320 28 C py + + Vector 71 Occ=2.000000D+00 E=-3.472141D-01 Symmetry=b + MO Center= -6.1D-16, 1.3D-15, -4.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.195800 9 O py 283 0.195800 24 O py + 145 -0.140913 13 C px 329 -0.140913 28 C px + 65 -0.134747 6 C px 249 -0.134747 21 C px + 146 -0.125010 13 C py 330 -0.125010 28 C py + 19 -0.119505 2 O py 203 -0.119505 17 O py + + Vector 72 Occ=2.000000D+00 E=-3.200769D-01 Symmetry=b + MO Center= -4.5D-15, 1.1D-14, 3.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 -0.151593 7 H s 260 0.151593 22 H s + 4 0.149293 1 O px 188 0.149293 16 O px + 85 -0.141890 8 O py 269 -0.141890 23 O py + 170 -0.124715 15 Ca py 118 0.123161 11 C py + 302 0.123161 26 C py 6 0.122447 1 O pz + + Vector 73 Occ=2.000000D+00 E=-3.196520D-01 Symmetry=a + MO Center= 4.1D-14, 2.6D-14, 1.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 -0.142519 8 O py 269 0.142519 23 O py + 4 0.136316 1 O px 188 -0.136316 16 O px + 76 -0.134928 7 H s 260 -0.134928 22 H s + 118 0.116783 11 C py 156 -0.116539 14 H s + 302 -0.116783 26 C py 340 -0.116539 29 H s + + Vector 74 Occ=2.000000D+00 E=-3.130946D-01 Symmetry=a + MO Center= -3.6D-13, 1.8D-12, 5.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.230744 8 O py 269 -0.230744 23 O py + 5 -0.161890 1 O py 189 0.161890 16 O py + 88 0.153930 8 O py 272 -0.153930 23 O py + 4 0.140840 1 O px 188 -0.140840 16 O px + 156 0.120322 14 H s 340 0.120322 29 H s + + Vector 75 Occ=2.000000D+00 E=-3.120433D-01 Symmetry=b + MO Center= 2.8D-13, -1.7D-12, -7.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.205536 8 O py 269 0.205536 23 O py + 88 0.138775 8 O py 272 0.138775 23 O py + 4 0.133443 1 O px 5 -0.133467 1 O py + 188 0.133443 16 O px 189 -0.133467 16 O py + 360 0.127415 33 H s 390 -0.127415 39 H s + + Vector 76 Occ=2.000000D+00 E=-3.063894D-01 Symmetry=b + MO Center= -1.0D-11, 2.7D-11, 1.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.145427 8 O py 269 0.145427 23 O py + 6 0.142907 1 O pz 190 -0.142907 16 O pz + 350 -0.131673 31 H s 380 0.131673 37 H s + 53 -0.127639 5 C pz 237 0.127639 20 C pz + 365 0.123275 34 H s 395 -0.123275 40 H s + + Vector 77 Occ=2.000000D+00 E=-3.063422D-01 Symmetry=a + MO Center= 1.0D-11, -2.8D-11, 2.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 345 0.133842 30 H s 375 0.133842 36 H s + 53 -0.131751 5 C pz 237 -0.131751 20 C pz + 39 0.129165 4 C pz 223 0.129165 19 C pz + 133 -0.127726 12 C pz 317 -0.127726 27 C pz + 6 0.120090 1 O pz 190 0.120090 16 O pz + + Vector 78 Occ=2.000000D+00 E=-2.813495D-01 Symmetry=a + MO Center= -8.8D-14, 3.9D-13, -1.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 -0.207012 8 O pz 270 -0.207012 23 O pz + 6 0.192992 1 O pz 190 0.192992 16 O pz + 89 -0.144597 8 O pz 273 -0.144597 23 O pz + 9 0.134980 1 O pz 84 0.134775 8 O px + 193 0.134980 16 O pz 268 -0.134775 23 O px + + Vector 79 Occ=2.000000D+00 E=-2.748361D-01 Symmetry=b + MO Center= 1.1D-13, -3.8D-13, -3.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 -0.204893 8 O pz 270 0.204893 23 O pz + 6 0.193837 1 O pz 190 -0.193837 16 O pz + 89 -0.144064 8 O pz 273 0.144064 23 O pz + 9 0.138350 1 O pz 193 -0.138350 16 O pz + 4 -0.135710 1 O px 188 -0.135710 16 O px + + Vector 80 Occ=2.000000D+00 E=-2.049856D-01 Symmetry=a + MO Center= -1.4D-15, 6.9D-16, 3.8D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.273056 2 O py 203 -0.273056 17 O py + 22 0.204213 2 O py 206 -0.204213 17 O py + 164 -0.201058 15 Ca s 50 0.180969 5 C s + 234 0.180969 20 C s 98 -0.151659 9 O px + 282 0.151659 24 O px 165 0.143849 15 Ca s + + Vector 81 Occ=2.000000D+00 E=-2.031749D-01 Symmetry=b + MO Center= 2.5D-14, 1.2D-14, 2.4D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.264143 2 O py 203 0.264143 17 O py + 22 0.189577 2 O py 206 0.189577 17 O py + 50 0.173936 5 C s 234 -0.173936 20 C s + 98 -0.169444 9 O px 282 -0.169444 24 O px + 29 -0.136633 3 H s 213 0.136633 18 H s + + Vector 82 Occ=2.000000D+00 E=-1.977599D-01 Symmetry=b + MO Center= 4.5D-12, 3.4D-12, -4.7D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.217205 9 O px 282 0.217205 24 O px + 19 0.214784 2 O py 203 0.214784 17 O py + 130 -0.185398 12 C s 314 0.185398 27 C s + 50 0.160153 5 C s 234 -0.160153 20 C s + 22 0.157753 2 O py 100 0.157413 9 O pz + + Vector 83 Occ=2.000000D+00 E=-1.976065D-01 Symmetry=a + MO Center= -4.6D-12, -3.4D-12, -6.1D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.229205 9 O px 282 -0.229205 24 O px + 19 0.207898 2 O py 203 -0.207898 17 O py + 130 -0.196460 12 C s 314 -0.196460 27 C s + 101 0.161677 9 O px 285 -0.161677 24 O px + 99 -0.152546 9 O py 283 0.152546 24 O py + + Vector 84 Occ=2.000000D+00 E=-1.803400D-01 Symmetry=b + MO Center= -4.6D-13, 1.6D-12, 1.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.183051 4 C pz 223 0.183051 19 C pz + 119 -0.180668 11 C pz 303 0.180668 26 C pz + 86 0.173556 8 O pz 270 -0.173556 23 O pz + 6 0.169200 1 O pz 190 -0.169200 16 O pz + 37 0.161554 4 C px 221 0.161554 19 C px + + Vector 85 Occ=2.000000D+00 E=-1.783606D-01 Symmetry=a + MO Center= 4.6D-13, -1.6D-12, 1.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.183116 4 C pz 119 -0.183315 11 C pz + 223 -0.183116 19 C pz 303 -0.183315 26 C pz + 86 0.180987 8 O pz 270 0.180987 23 O pz + 6 0.170748 1 O pz 190 0.170748 16 O pz + 37 0.163811 4 C px 221 -0.163811 19 C px + + Vector 86 Occ=2.000000D+00 E=-1.479980D-01 Symmetry=a + MO Center= 2.1D-15, 3.2D-14, -2.6D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 -0.204973 9 O pz 284 -0.204973 24 O pz + 20 0.194749 2 O pz 204 0.194749 17 O pz + 370 -0.181566 35 H s 400 -0.181566 41 H s + 371 -0.171071 35 H s 401 -0.171071 41 H s + 355 -0.167113 32 H s 356 -0.166316 32 H s + + Vector 87 Occ=2.000000D+00 E=-1.404468D-01 Symmetry=b + MO Center= -3.8D-15, -2.4D-15, -1.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.208660 2 O pz 100 0.208010 9 O pz + 204 -0.208660 17 O pz 284 -0.208010 24 O pz + 370 0.176273 35 H s 400 -0.176273 41 H s + 355 -0.172137 32 H s 385 0.172137 38 H s + 103 0.165432 9 O pz 287 -0.165432 24 O pz + + Vector 88 Occ=2.000000D+00 E=-1.352095D-01 Symmetry=a + MO Center= -2.3D-13, -8.8D-14, 3.3D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.251652 2 O pz 204 0.251652 17 O pz + 100 0.236475 9 O pz 284 0.236475 24 O pz + 23 0.206035 2 O pz 207 0.206035 17 O pz + 103 0.197339 9 O pz 287 0.197339 24 O pz + 355 -0.177705 32 H s 385 -0.177705 38 H s + + Vector 89 Occ=0.000000D+00 E=-1.341450D-01 Symmetry=b + MO Center= 2.2D-13, 6.8D-14, -8.2D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.236510 2 O pz 204 -0.236510 17 O pz + 100 -0.232576 9 O pz 284 0.232576 24 O pz + 23 0.197492 2 O pz 207 -0.197492 17 O pz + 103 -0.190831 9 O pz 287 0.190831 24 O pz + 355 -0.170326 32 H s 385 0.170326 38 H s + + Vector 90 Occ=0.000000D+00 E=-2.457856D-02 Symmetry=a + MO Center= -1.1D-13, 4.1D-13, 3.6D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.918510 15 Ca s 164 -0.570070 15 Ca s + 157 0.299296 14 H s 341 0.299296 29 H s + 77 0.294372 7 H s 261 0.294372 22 H s + 116 -0.232131 11 C s 300 -0.232131 26 C s + 351 0.227890 31 H s 381 0.227890 37 H s + + Vector 91 Occ=0.000000D+00 E=-2.113059D-02 Symmetry=b + MO Center= -4.3D-14, 1.9D-13, 3.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.281055 4 C px 224 0.281055 19 C px + 120 -0.261713 11 C px 304 -0.261713 26 C px + 37 0.239487 4 C px 221 0.239487 19 C px + 122 0.236411 11 C pz 306 -0.236411 26 C pz + 157 -0.235139 14 H s 341 0.235139 29 H s + + Vector 92 Occ=0.000000D+00 E=-1.961925D-02 Symmetry=a + MO Center= 1.4D-13, -5.1D-13, 2.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.671046 15 Ca s 164 -0.425677 15 Ca s + 42 -0.296485 4 C pz 226 -0.296485 19 C pz + 122 0.244915 11 C pz 306 0.244915 26 C pz + 39 -0.242106 4 C pz 223 -0.242106 19 C pz + 119 0.205685 11 C pz 303 0.205685 26 C pz + + Vector 93 Occ=0.000000D+00 E=-1.454603D-02 Symmetry=b + MO Center= 1.2D-14, -4.4D-14, 4.3D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.552824 7 H s 261 -0.552824 22 H s + 157 0.546090 14 H s 341 -0.546090 29 H s + 116 -0.359491 11 C s 300 0.359491 26 C s + 36 -0.331177 4 C s 220 0.331177 19 C s + 42 -0.263779 4 C pz 226 0.263779 19 C pz + + Vector 94 Occ=0.000000D+00 E=-7.720959D-03 Symmetry=a + MO Center= -2.3D-14, -3.9D-14, 3.3D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.907809 15 Ca s 77 -0.509059 7 H s + 261 -0.509059 22 H s 157 -0.493833 14 H s + 341 -0.493833 29 H s 164 -0.382583 15 Ca s + 36 0.338295 4 C s 220 0.338295 19 C s + 116 0.308944 11 C s 300 0.308944 26 C s + + Vector 95 Occ=0.000000D+00 E= 1.160139D-02 Symmetry=a + MO Center= -2.2D-11, 8.0D-11, 4.6D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 157 -0.649432 14 H s 341 -0.649432 29 H s + 77 0.639300 7 H s 261 0.639300 22 H s + 36 -0.567539 4 C s 220 -0.567539 19 C s + 116 0.548641 11 C s 300 0.548641 26 C s + 121 -0.288106 11 C py 305 0.288106 26 C py + + Vector 96 Occ=0.000000D+00 E= 1.167888D-02 Symmetry=b + MO Center= 2.2D-11, -8.0D-11, 5.0D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.643105 7 H s 261 -0.643105 22 H s + 157 -0.638967 14 H s 341 0.638967 29 H s + 36 -0.570378 4 C s 220 0.570378 19 C s + 116 0.558759 11 C s 300 -0.558759 26 C s + 121 -0.281115 11 C py 305 -0.281115 26 C py + + Vector 97 Occ=0.000000D+00 E= 2.114409D-02 Symmetry=a + MO Center= -2.2D-15, 1.1D-15, 3.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 356 0.665124 32 H s 386 0.665124 38 H s + 371 -0.452664 35 H s 401 -0.452664 41 H s + 351 0.441774 31 H s 381 0.441774 37 H s + 366 -0.416223 34 H s 396 -0.416223 40 H s + 144 0.392796 13 C s 328 0.392796 28 C s + + Vector 98 Occ=0.000000D+00 E= 2.781940D-02 Symmetry=b + MO Center= 1.9D-12, -5.9D-13, 1.8D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 351 -0.613319 31 H s 381 0.613319 37 H s + 50 0.582268 5 C s 234 -0.582268 20 C s + 64 0.431869 6 C s 248 -0.431869 21 C s + 356 -0.432852 32 H s 386 0.432852 38 H s + 346 -0.425034 30 H s 376 0.425034 36 H s + + Vector 99 Occ=0.000000D+00 E= 2.856323D-02 Symmetry=a + MO Center= -1.7D-12, 6.9D-13, -1.0D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.602368 3 H s 214 0.602368 18 H s + 64 -0.502383 6 C s 248 -0.502383 21 C s + 110 0.469087 10 H s 294 0.469087 25 H s + 371 -0.402245 35 H s 401 -0.402245 41 H s + 164 -0.380942 15 Ca s 165 0.349717 15 Ca s + + Vector 100 Occ=0.000000D+00 E= 2.977968D-02 Symmetry=b + MO Center= 6.5D-14, 5.2D-14, -1.9D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 -0.662220 34 H s 396 0.662220 40 H s + 130 0.624588 12 C s 314 -0.624588 27 C s + 371 -0.544744 35 H s 401 0.544744 41 H s + 144 0.467543 13 C s 328 -0.467543 28 C s + 361 -0.412030 33 H s 391 0.412030 39 H s + + Vector 101 Occ=0.000000D+00 E= 3.691267D-02 Symmetry=b + MO Center= 1.8D-13, 3.8D-14, 1.9D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.810789 3 H s 214 -0.810789 18 H s + 64 -0.592669 6 C s 248 0.592669 21 C s + 68 -0.402273 6 C px 252 -0.402273 21 C px + 50 0.305560 5 C s 234 -0.305560 20 C s + 351 -0.296636 31 H s 381 0.296636 37 H s + + Vector 102 Occ=0.000000D+00 E= 3.882674D-02 Symmetry=a + MO Center= 5.7D-13, 4.0D-13, -5.8D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.741743 10 H s 294 0.741743 25 H s + 144 -0.610303 13 C s 328 -0.610303 28 C s + 30 -0.578183 3 H s 214 -0.578183 18 H s + 64 0.543048 6 C s 248 0.543048 21 C s + 148 0.321808 13 C px 332 -0.321808 28 C px + + Vector 103 Occ=0.000000D+00 E= 4.046536D-02 Symmetry=b + MO Center= -9.7D-13, -5.7D-13, -1.9D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.833706 10 H s 294 -0.833706 25 H s + 144 -0.565914 13 C s 328 0.565914 28 C s + 148 0.427081 13 C px 332 0.427081 28 C px + 366 -0.271606 34 H s 396 0.271606 40 H s + 371 -0.269535 35 H s 401 0.269535 41 H s + + Vector 104 Occ=0.000000D+00 E= 4.609395D-02 Symmetry=a + MO Center= -1.1D-14, -8.3D-14, 5.5D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.736574 15 Ca s 164 -0.633729 15 Ca s + 83 0.513506 8 O s 267 0.513506 23 O s + 3 0.507736 1 O s 187 0.507736 16 O s + 64 -0.397151 6 C s 248 -0.397151 21 C s + 144 -0.348899 13 C s 328 -0.348899 28 C s + + Vector 105 Occ=0.000000D+00 E= 6.254481D-02 Symmetry=b + MO Center= 1.8D-14, -1.2D-14, 1.2D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.590219 5 C s 234 -0.590219 20 C s + 144 0.521200 13 C s 328 -0.521200 28 C s + 64 0.479229 6 C s 248 -0.479229 21 C s + 130 0.472993 12 C s 314 -0.472993 27 C s + 3 -0.457793 1 O s 83 -0.456379 8 O s + + Vector 106 Occ=0.000000D+00 E= 7.938298D-02 Symmetry=a + MO Center= -7.0D-14, -1.6D-14, 5.9D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.204257 5 C s 234 1.204257 20 C s + 346 -0.966561 30 H s 376 -0.966561 36 H s + 130 -0.819904 12 C s 314 -0.819904 27 C s + 64 -0.693240 6 C s 248 -0.693240 21 C s + 165 -0.553801 15 Ca s 356 0.553975 32 H s + + Vector 107 Occ=0.000000D+00 E= 8.549465D-02 Symmetry=a + MO Center= 8.1D-13, 1.0D-12, -5.8D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.285653 12 C s 314 1.285653 27 C s + 361 -0.861436 33 H s 391 -0.861436 39 H s + 144 -0.722634 13 C s 328 -0.722634 28 C s + 64 -0.654366 6 C s 248 -0.654366 21 C s + 50 0.557350 5 C s 234 0.557350 20 C s + + Vector 108 Occ=0.000000D+00 E= 8.706967D-02 Symmetry=b + MO Center= -6.2D-13, -2.5D-13, 3.1D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 346 0.842933 30 H s 376 -0.842933 36 H s + 361 -0.727938 33 H s 391 0.727938 39 H s + 64 0.519930 6 C s 248 -0.519930 21 C s + 144 -0.514338 13 C s 328 0.514338 28 C s + 54 -0.468636 5 C px 238 -0.468636 20 C px + + Vector 109 Occ=0.000000D+00 E= 8.956040D-02 Symmetry=b + MO Center= 4.1D-14, -7.3D-14, 5.6D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.175766 5 C s 234 -1.175766 20 C s + 346 -0.881624 30 H s 376 0.881624 36 H s + 144 -0.529543 13 C s 328 0.529543 28 C s + 361 -0.401107 33 H s 391 0.401107 39 H s + 356 0.381576 32 H s 386 -0.381576 38 H s + + Vector 110 Occ=0.000000D+00 E= 9.232064D-02 Symmetry=b + MO Center= -2.5D-13, -6.0D-13, -5.9D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.275638 12 C s 314 -1.275638 27 C s + 361 -0.837350 33 H s 391 0.837350 39 H s + 64 -0.432328 6 C s 248 0.432328 21 C s + 366 -0.387102 34 H s 396 0.387102 40 H s + 371 0.376733 35 H s 401 -0.376733 41 H s + + Vector 111 Occ=0.000000D+00 E= 9.334864D-02 Symmetry=a + MO Center= 2.9D-14, 1.0D-14, 1.1D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 1.119195 15 Ca s 351 -0.985890 31 H s + 381 -0.985890 37 H s 50 0.895435 5 C s + 234 0.895435 20 C s 164 -0.484096 15 Ca s + 54 -0.387846 5 C px 238 0.387846 20 C px + 366 -0.336340 34 H s 396 -0.336340 40 H s + + Vector 112 Occ=0.000000D+00 E= 9.713215D-02 Symmetry=a + MO Center= 1.4D-14, 2.6D-14, -7.8D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.756306 15 Ca s 366 -0.694901 34 H s + 396 -0.694901 40 H s 361 0.635614 33 H s + 391 0.635614 39 H s 134 0.562417 12 C px + 318 -0.562417 27 C px 144 0.549515 13 C s + 328 0.549515 28 C s 371 -0.398048 35 H s + + Vector 113 Occ=0.000000D+00 E= 1.102729D-01 Symmetry=b + MO Center= -9.1D-14, 3.0D-14, -1.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.680592 15 Ca d -1 50 0.560599 5 C s + 234 -0.560599 20 C s 64 -0.496275 6 C s + 248 0.496275 21 C s 181 0.437105 15 Ca d -1 + 130 -0.356277 12 C s 314 0.356277 27 C s + 346 -0.318365 30 H s 376 0.318365 36 H s + + Vector 114 Occ=0.000000D+00 E= 1.134218D-01 Symmetry=a + MO Center= 7.8D-14, 4.1D-14, -7.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 177 0.644401 15 Ca d 0 165 -0.542790 15 Ca s + 50 -0.414684 5 C s 234 -0.414684 20 C s + 346 0.378786 30 H s 376 0.378786 36 H s + 182 0.364847 15 Ca d 0 179 -0.320762 15 Ca d 2 + 164 0.305337 15 Ca s 356 -0.268226 32 H s + + Vector 115 Occ=0.000000D+00 E= 1.211143D-01 Symmetry=a + MO Center= -9.5D-14, -6.5D-14, -3.5D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.915173 34 H s 396 0.915173 40 H s + 144 0.808274 13 C s 328 0.808274 28 C s + 64 -0.676338 6 C s 130 -0.676707 12 C s + 248 -0.676338 21 C s 314 -0.676707 27 C s + 356 0.656536 32 H s 386 0.656536 38 H s + + Vector 116 Occ=0.000000D+00 E= 1.239723D-01 Symmetry=a + MO Center= -2.2D-13, 1.6D-13, -2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.662963 15 Ca d -2 179 -0.407533 15 Ca d 2 + 180 0.360736 15 Ca d -2 116 -0.339103 11 C s + 300 -0.339103 26 C s 36 0.321411 4 C s + 220 0.321411 19 C s 346 0.289121 30 H s + 376 0.289121 36 H s 371 0.241772 35 H s + + Vector 117 Occ=0.000000D+00 E= 1.250526D-01 Symmetry=b + MO Center= 2.0D-13, 4.6D-14, 3.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 351 0.664215 31 H s 381 -0.664215 37 H s + 366 0.607506 34 H s 396 -0.607506 40 H s + 356 -0.577294 32 H s 386 0.577294 38 H s + 50 -0.570909 5 C s 234 0.570909 20 C s + 64 0.563177 6 C s 248 -0.563177 21 C s + + Vector 118 Occ=0.000000D+00 E= 1.311167D-01 Symmetry=b + MO Center= 4.2D-13, 3.7D-13, -7.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.891606 13 C s 328 -0.891606 28 C s + 366 0.888019 34 H s 396 -0.888019 40 H s + 371 -0.841831 35 H s 401 0.841831 41 H s + 130 -0.635287 12 C s 314 0.635287 27 C s + 356 0.626414 32 H s 386 -0.626414 38 H s + + Vector 119 Occ=0.000000D+00 E= 1.337155D-01 Symmetry=a + MO Center= -3.0D-13, -5.5D-13, -5.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 1.962366 15 Ca s 164 -1.102019 15 Ca s + 371 -0.746314 35 H s 401 -0.746314 41 H s + 361 -0.710110 33 H s 391 -0.710110 39 H s + 346 -0.640056 30 H s 376 -0.640056 36 H s + 144 0.598784 13 C s 328 0.598784 28 C s + + Vector 120 Occ=0.000000D+00 E= 1.377879D-01 Symmetry=a + MO Center= -9.0D-14, 1.2D-13, 1.8D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.643739 5 C s 234 0.643739 20 C s + 179 0.565403 15 Ca d 2 130 0.547007 12 C s + 314 0.547007 27 C s 351 -0.509356 31 H s + 381 -0.509356 37 H s 64 -0.498272 6 C s + 248 -0.498272 21 C s 175 0.375268 15 Ca d -2 + + Vector 121 Occ=0.000000D+00 E= 1.655946D-01 Symmetry=b + MO Center= -6.8D-13, 1.9D-12, 3.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.682461 6 C s 248 -0.682461 21 C s + 144 0.632498 13 C s 328 -0.632498 28 C s + 351 0.613564 31 H s 381 -0.613564 37 H s + 356 -0.539384 32 H s 386 0.539384 38 H s + 56 -0.466291 5 C pz 240 0.466291 20 C pz + + Vector 122 Occ=0.000000D+00 E= 1.665026D-01 Symmetry=a + MO Center= 6.4D-13, -1.8D-12, 8.8D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 356 -0.545329 32 H s 386 -0.545329 38 H s + 64 0.500708 6 C s 248 0.500708 21 C s + 371 -0.498592 35 H s 401 -0.498592 41 H s + 351 0.455126 31 H s 381 0.455126 37 H s + 165 0.429413 15 Ca s 56 -0.390442 5 C pz + + Vector 123 Occ=0.000000D+00 E= 1.748581D-01 Symmetry=b + MO Center= 4.3D-14, -1.1D-13, -1.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 0.658829 15 Ca d 1 97 0.383951 9 O s + 281 -0.383951 24 O s 176 -0.372825 15 Ca d -1 + 356 0.327731 32 H s 386 -0.327731 38 H s + 17 0.318676 2 O s 201 -0.318676 17 O s + 371 0.312002 35 H s 401 -0.312002 41 H s + + Vector 124 Occ=0.000000D+00 E= 2.006343D-01 Symmetry=b + MO Center= -3.7D-13, -5.7D-13, -1.1D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.384955 13 C s 328 -1.384955 28 C s + 130 -1.234099 12 C s 314 1.234099 27 C s + 135 -0.933045 12 C py 319 -0.933045 27 C py + 148 0.708660 13 C px 332 0.708660 28 C px + 183 -0.670969 15 Ca d 1 97 -0.608218 9 O s + + Vector 125 Occ=0.000000D+00 E= 2.047526D-01 Symmetry=a + MO Center= 4.1D-13, 6.3D-13, -4.9D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -1.034218 6 C s 248 -1.034218 21 C s + 50 0.965201 5 C s 234 0.965201 20 C s + 144 0.923261 13 C s 328 0.923261 28 C s + 130 -0.871334 12 C s 314 -0.871334 27 C s + 116 -0.713924 11 C s 300 -0.713924 26 C s + + Vector 126 Occ=0.000000D+00 E= 2.120293D-01 Symmetry=b + MO Center= -2.5D-13, 1.2D-13, 1.3D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -1.805557 6 C s 248 1.805557 21 C s + 50 1.721864 5 C s 234 -1.721864 20 C s + 55 1.072963 5 C py 239 1.072963 20 C py + 69 0.968617 6 C py 253 0.968617 21 C py + 36 0.728484 4 C s 220 -0.728484 19 C s + + Vector 127 Occ=0.000000D+00 E= 2.208697D-01 Symmetry=a + MO Center= 2.5D-13, 1.9D-13, -1.2D+00, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 1.330220 15 Ca s 130 1.136991 12 C s + 314 1.136991 27 C s 144 -1.124828 13 C s + 328 -1.124828 28 C s 135 0.864743 12 C py + 319 -0.864743 27 C py 165 -0.735541 15 Ca s + 149 0.666267 13 C py 333 -0.666267 28 C py + + Vector 128 Occ=0.000000D+00 E= 2.277547D-01 Symmetry=a + MO Center= 2.8D-13, 1.5D-13, 5.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.564860 6 C s 248 1.564860 21 C s + 50 -1.392619 5 C s 234 -1.392619 20 C s + 144 1.174257 13 C s 328 1.174257 28 C s + 55 -0.939818 5 C py 239 0.939818 20 C py + 69 -0.903888 6 C py 253 0.903888 21 C py + + Vector 129 Occ=0.000000D+00 E= 2.328864D-01 Symmetry=b + MO Center= 3.7D-13, -1.1D-13, -3.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.097053 12 C s 314 -1.097053 27 C s + 149 0.769102 13 C py 333 0.769102 28 C py + 135 0.646883 12 C py 319 0.646883 27 C py + 144 -0.615391 13 C s 328 0.615391 28 C s + 17 0.609691 2 O s 172 -0.611917 15 Ca px + + Vector 130 Occ=0.000000D+00 E= 2.353600D-01 Symmetry=a + MO Center= -5.5D-13, -1.4D-13, 5.9D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 1.186291 15 Ca s 17 -0.670442 2 O s + 201 -0.670442 17 O s 174 0.632342 15 Ca pz + 68 -0.475083 6 C px 252 0.475083 21 C px + 69 0.451856 6 C py 253 -0.451856 21 C py + 165 -0.414828 15 Ca s 356 -0.409135 32 H s + + Vector 131 Occ=0.000000D+00 E= 2.524962D-01 Symmetry=b + MO Center= -1.3D-13, 9.3D-15, 2.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.992648 5 C s 234 -0.992648 20 C s + 144 -0.892054 13 C s 328 0.892054 28 C s + 69 0.877582 6 C py 253 0.877582 21 C py + 130 0.839275 12 C s 314 -0.839275 27 C s + 55 0.670306 5 C py 239 0.670306 20 C py + + Vector 132 Occ=0.000000D+00 E= 2.636925D-01 Symmetry=a + MO Center= -2.0D-13, -3.1D-13, -6.6D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 1.010481 15 Ca s 130 -0.804527 12 C s + 314 -0.804527 27 C s 50 -0.785737 5 C s + 234 -0.785737 20 C s 64 0.673843 6 C s + 248 0.673843 21 C s 182 0.660820 15 Ca d 0 + 149 -0.524879 13 C py 333 0.524879 28 C py + + Vector 133 Occ=0.000000D+00 E= 2.647565D-01 Symmetry=b + MO Center= -4.1D-15, 1.1D-12, 1.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.923424 4 C py 225 0.923424 19 C py + 121 -0.811118 11 C py 305 -0.811118 26 C py + 77 0.577576 7 H s 130 -0.575383 12 C s + 261 -0.577576 22 H s 314 0.575383 27 C s + 3 -0.567923 1 O s 83 0.570363 8 O s + + Vector 134 Occ=0.000000D+00 E= 2.702103D-01 Symmetry=a + MO Center= 2.6D-13, -9.6D-13, 3.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.793061 4 C py 225 -0.793061 19 C py + 121 -0.688768 11 C py 305 0.688768 26 C py + 64 -0.646154 6 C s 248 -0.646154 21 C s + 3 -0.628762 1 O s 187 -0.628762 16 O s + 83 0.588229 8 O s 267 0.588229 23 O s + + Vector 135 Occ=0.000000D+00 E= 2.921517D-01 Symmetry=b + MO Center= -2.0D-12, 4.0D-13, -5.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 1.071522 15 Ca d -1 144 0.807021 13 C s + 328 -0.807021 28 C s 371 -0.659784 35 H s + 401 0.659784 41 H s 97 -0.604450 9 O s + 281 0.604450 24 O s 149 0.499460 13 C py + 333 0.499460 28 C py 64 -0.466495 6 C s + + Vector 136 Occ=0.000000D+00 E= 2.934696D-01 Symmetry=a + MO Center= 2.0D-12, -3.4D-13, -2.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.017030 13 C py 333 -1.017030 28 C py + 174 0.880514 15 Ca pz 97 -0.786191 9 O s + 281 -0.786191 24 O s 144 0.709534 13 C s + 328 0.709534 28 C s 68 0.600910 6 C px + 252 -0.600910 21 C px 17 0.455385 2 O s + + Vector 137 Occ=0.000000D+00 E= 3.099402D-01 Symmetry=a + MO Center= 8.7D-14, 1.1D-15, -3.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 1.177120 15 Ca s 182 -0.806492 15 Ca d 0 + 144 -0.651409 13 C s 328 -0.651409 28 C s + 174 0.628617 15 Ca pz 64 -0.607115 6 C s + 248 -0.607115 21 C s 371 0.608968 35 H s + 401 0.608968 41 H s 97 0.526057 9 O s + + Vector 138 Occ=0.000000D+00 E= 3.171158D-01 Symmetry=b + MO Center= -1.9D-13, -1.2D-13, -5.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.125103 13 C py 333 1.125103 28 C py + 144 0.847635 13 C s 328 -0.847635 28 C s + 172 0.812251 15 Ca px 97 -0.798141 9 O s + 281 0.798141 24 O s 148 0.523947 13 C px + 332 0.523947 28 C px 134 -0.486967 12 C px + + Vector 139 Occ=0.000000D+00 E= 3.318219D-01 Symmetry=b + MO Center= -5.7D-15, 4.5D-14, 2.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.492443 4 C s 220 -2.492443 19 C s + 116 -2.460774 11 C s 300 2.460774 26 C s + 40 -1.270116 4 C px 224 -1.270116 19 C px + 42 -1.101030 4 C pz 226 1.101030 19 C pz + 120 -1.087175 11 C px 304 -1.087175 26 C px + + Vector 140 Occ=0.000000D+00 E= 3.326839D-01 Symmetry=a + MO Center= 1.4D-13, 3.8D-14, 4.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.540869 4 C s 220 2.540869 19 C s + 116 -2.449888 11 C s 300 -2.449888 26 C s + 40 -1.252801 4 C px 224 1.252801 19 C px + 42 -1.078618 4 C pz 120 -1.080720 11 C px + 226 -1.078618 19 C pz 304 1.080720 26 C px + + Vector 141 Occ=0.000000D+00 E= 3.358743D-01 Symmetry=b + MO Center= -3.5D-13, 1.5D-13, 7.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 172 1.319285 15 Ca px 68 1.132323 6 C px + 252 1.132323 21 C px 64 -0.991667 6 C s + 248 0.991667 21 C s 116 -0.855829 11 C s + 300 0.855829 26 C s 17 0.683653 2 O s + 201 -0.683653 17 O s 69 -0.604278 6 C py + + Vector 142 Occ=0.000000D+00 E= 3.516269D-01 Symmetry=a + MO Center= -9.7D-14, 1.5D-14, 1.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 180 1.369131 15 Ca d -2 64 -1.016741 6 C s + 248 -1.016741 21 C s 116 0.847754 11 C s + 300 0.847754 26 C s 68 0.825979 6 C px + 252 -0.825979 21 C px 36 -0.752669 4 C s + 220 -0.752669 19 C s 174 -0.730425 15 Ca pz + + Vector 143 Occ=0.000000D+00 E= 3.529767D-01 Symmetry=a + MO Center= 3.3D-13, -5.2D-14, -2.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 1.511433 15 Ca d 2 149 -0.729194 13 C py + 333 0.729194 28 C py 182 0.669295 15 Ca d 0 + 68 0.546886 6 C px 252 -0.546886 21 C px + 165 0.507190 15 Ca s 144 -0.495508 13 C s + 328 -0.495508 28 C s 180 0.483452 15 Ca d -2 + + Vector 144 Occ=0.000000D+00 E= 3.747557D-01 Symmetry=b + MO Center= -4.3D-14, -1.7D-13, 3.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 173 0.981823 15 Ca py 356 0.462002 32 H s + 386 -0.462002 38 H s 157 0.444861 14 H s + 341 -0.444861 29 H s 64 -0.416137 6 C s + 77 0.415607 7 H s 156 -0.416973 14 H s + 248 0.416137 21 C s 261 -0.415607 22 H s + + Vector 145 Occ=0.000000D+00 E= 3.824817D-01 Symmetry=b + MO Center= -3.5D-13, 2.8D-12, -2.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 2.382476 15 Ca d 1 173 1.391802 15 Ca py + 181 -0.700009 15 Ca d -1 116 0.589151 11 C s + 300 -0.589151 26 C s 64 0.491079 6 C s + 248 -0.491079 21 C s 144 0.478071 13 C s + 328 -0.478071 28 C s 149 0.406538 13 C py + + Vector 146 Occ=0.000000D+00 E= 3.833720D-01 Symmetry=a + MO Center= 3.8D-13, -2.7D-12, 3.6D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.651200 7 H s 261 0.651200 22 H s + 157 0.635103 14 H s 341 0.635103 29 H s + 156 -0.496499 14 H s 340 -0.496499 29 H s + 184 0.482350 15 Ca d 2 76 -0.479892 7 H s + 260 -0.479892 22 H s 165 -0.474985 15 Ca s + + Vector 147 Occ=0.000000D+00 E= 3.973936D-01 Symmetry=b + MO Center= -4.0D-13, 8.3D-13, 5.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.027389 4 C s 220 -2.027389 19 C s + 116 -1.769962 11 C s 300 1.769962 26 C s + 120 -0.728083 11 C px 304 -0.728083 26 C px + 183 0.704744 15 Ca d 1 42 -0.660339 4 C pz + 226 0.660339 19 C pz 50 0.654054 5 C s + + Vector 148 Occ=0.000000D+00 E= 4.049870D-01 Symmetry=a + MO Center= 2.8D-13, -1.2D-13, 1.3D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.720508 12 C s 314 0.720508 27 C s + 50 -0.480396 5 C s 234 -0.480396 20 C s + 116 -0.467690 11 C s 300 -0.467690 26 C s + 356 0.465602 32 H s 386 0.465602 38 H s + 144 -0.452135 13 C s 328 -0.452135 28 C s + + Vector 149 Occ=0.000000D+00 E= 4.116515D-01 Symmetry=b + MO Center= -1.6D-14, -3.7D-14, -4.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.970058 11 C s 300 -0.970058 26 C s + 183 0.855537 15 Ca d 1 149 0.618130 13 C py + 333 0.618130 28 C py 40 0.522980 4 C px + 224 0.522980 19 C px 36 -0.512878 4 C s + 220 0.512878 19 C s 130 0.475450 12 C s + + Vector 150 Occ=0.000000D+00 E= 4.119622D-01 Symmetry=a + MO Center= 1.6D-13, -7.8D-13, -3.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.951733 4 C s 220 1.951733 19 C s + 116 -1.777534 11 C s 300 -1.777534 26 C s + 130 -1.111069 12 C s 314 -1.111069 27 C s + 121 -0.802190 11 C py 305 0.802190 26 C py + 40 -0.769713 4 C px 50 0.770683 5 C s + + Vector 151 Occ=0.000000D+00 E= 4.192848D-01 Symmetry=b + MO Center= -3.3D-13, 1.6D-13, 7.2D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.220895 5 C s 234 -1.220895 20 C s + 130 1.134461 12 C s 314 -1.134461 27 C s + 54 -0.705344 5 C px 238 -0.705344 20 C px + 135 0.510837 12 C py 319 0.510837 27 C py + 134 0.503261 12 C px 318 0.503261 27 C px + + Vector 152 Occ=0.000000D+00 E= 4.223170D-01 Symmetry=a + MO Center= 3.2D-13, 1.2D-13, -5.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.067252 5 C s 234 1.067252 20 C s + 64 -0.891015 6 C s 248 -0.891015 21 C s + 182 -0.495787 15 Ca d 0 130 -0.489224 12 C s + 314 -0.489224 27 C s 3 -0.482401 1 O s + 187 -0.482401 16 O s 149 0.426623 13 C py + + Vector 153 Occ=0.000000D+00 E= 4.243880D-01 Symmetry=a + MO Center= 6.2D-14, -1.6D-13, 1.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.175888 12 C s 314 1.175888 27 C s + 50 1.161167 5 C s 234 1.161167 20 C s + 54 -0.675957 5 C px 238 0.675957 20 C px + 135 0.604018 12 C py 319 -0.604018 27 C py + 3 -0.565218 1 O s 187 -0.565218 16 O s + + Vector 154 Occ=0.000000D+00 E= 4.441602D-01 Symmetry=b + MO Center= -2.8D-14, -1.9D-13, -3.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.110870 6 C s 144 1.114733 13 C s + 248 -1.110870 21 C s 328 -1.114733 28 C s + 36 -0.915039 4 C s 220 0.915039 19 C s + 116 -0.806206 11 C s 300 0.806206 26 C s + 183 0.801304 15 Ca d 1 35 0.574855 4 C s + + Vector 155 Occ=0.000000D+00 E= 4.496353D-01 Symmetry=b + MO Center= -3.2D-14, 2.2D-14, -4.1D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.909980 5 C s 130 -0.907200 12 C s + 234 -0.909980 20 C s 314 0.907200 27 C s + 172 -0.762961 15 Ca px 54 -0.613217 5 C px + 238 -0.613217 20 C px 183 0.455732 15 Ca d 1 + 129 0.439665 12 C s 313 -0.439665 27 C s + + Vector 156 Occ=0.000000D+00 E= 4.551466D-01 Symmetry=b + MO Center= -2.5D-15, 5.7D-15, 3.9D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.216494 6 C s 248 -1.216494 21 C s + 144 -1.198401 13 C s 328 1.198401 28 C s + 50 -0.663505 5 C s 234 0.663505 20 C s + 135 0.626159 12 C py 319 0.626159 27 C py + 130 0.586923 12 C s 314 -0.586923 27 C s + + Vector 157 Occ=0.000000D+00 E= 4.607469D-01 Symmetry=a + MO Center= 1.6D-13, 8.4D-15, 1.6D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.235934 6 C s 248 1.235934 21 C s + 144 -1.078909 13 C s 328 -1.078909 28 C s + 30 -0.698635 3 H s 214 -0.698635 18 H s + 110 0.590842 10 H s 294 0.590842 25 H s + 29 0.455591 3 H s 213 0.455591 18 H s + + Vector 158 Occ=0.000000D+00 E= 4.739679D-01 Symmetry=b + MO Center= -5.6D-13, 1.0D-12, 1.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.755074 13 C s 328 -0.755074 28 C s + 130 -0.615937 12 C s 314 0.615937 27 C s + 64 0.530175 6 C s 248 -0.530175 21 C s + 110 -0.453286 10 H s 294 0.453286 25 H s + 36 0.430391 4 C s 220 -0.430391 19 C s + + Vector 159 Occ=0.000000D+00 E= 4.761379D-01 Symmetry=a + MO Center= 3.8D-13, -1.0D-12, 2.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.585948 6 C s 248 0.585948 21 C s + 77 -0.486388 7 H s 261 -0.486388 22 H s + 122 0.437628 11 C pz 306 0.437628 26 C pz + 164 -0.392347 15 Ca s 165 0.372392 15 Ca s + 184 0.331049 15 Ca d 2 41 -0.318193 4 C py + + Vector 160 Occ=0.000000D+00 E= 4.846887D-01 Symmetry=b + MO Center= -6.6D-14, 9.3D-14, 5.4D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.176176 6 C s 248 -1.176176 21 C s + 116 0.920780 11 C s 300 -0.920780 26 C s + 50 -0.906307 5 C s 234 0.906307 20 C s + 157 -0.652739 14 H s 341 0.652739 29 H s + 30 -0.632952 3 H s 214 0.632952 18 H s + + Vector 161 Occ=0.000000D+00 E= 4.888586D-01 Symmetry=b + MO Center= -2.4D-12, 2.3D-13, 1.6D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.547275 13 C s 328 -1.547275 28 C s + 36 1.014332 4 C s 220 -1.014332 19 C s + 130 -1.008064 12 C s 314 1.008064 27 C s + 110 -0.636004 10 H s 294 0.636004 25 H s + 64 -0.607603 6 C s 248 0.607603 21 C s + + Vector 162 Occ=0.000000D+00 E= 4.895350D-01 Symmetry=a + MO Center= 2.3D-12, -2.3D-13, -2.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.182624 4 C s 220 1.182624 19 C s + 144 0.906230 13 C s 328 0.906230 28 C s + 130 -0.889668 12 C s 314 -0.889668 27 C s + 180 0.710333 15 Ca d -2 35 -0.572878 4 C s + 219 -0.572878 19 C s 165 -0.428742 15 Ca s + + Vector 163 Occ=0.000000D+00 E= 4.997500D-01 Symmetry=a + MO Center= 8.0D-14, -1.7D-13, 9.3D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.364394 4 C s 116 -1.362233 11 C s + 220 1.364394 19 C s 300 -1.362233 26 C s + 157 0.783504 14 H s 341 0.783504 29 H s + 64 -0.738701 6 C s 248 -0.738701 21 C s + 77 -0.706313 7 H s 261 -0.706313 22 H s + + Vector 164 Occ=0.000000D+00 E= 5.064715D-01 Symmetry=a + MO Center= -1.4D-13, 3.3D-14, 3.2D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.488135 6 C s 144 1.491305 13 C s + 248 1.488135 21 C s 328 1.491305 28 C s + 50 -1.317583 5 C s 234 -1.317583 20 C s + 130 -1.023311 12 C s 314 -1.023311 27 C s + 110 -0.733326 10 H s 294 -0.733326 25 H s + + Vector 165 Occ=0.000000D+00 E= 5.152208D-01 Symmetry=b + MO Center= -3.6D-13, -2.7D-13, 1.7D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.534747 6 C s 248 -1.534747 21 C s + 144 1.525144 13 C s 328 -1.525144 28 C s + 183 1.173327 15 Ca d 1 50 -0.883788 5 C s + 234 0.883788 20 C s 36 -0.866651 4 C s + 220 0.866651 19 C s 130 -0.851244 12 C s + + Vector 166 Occ=0.000000D+00 E= 5.199938D-01 Symmetry=a + MO Center= -2.2D-13, 2.0D-13, 2.9D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.297786 6 C s 248 1.297786 21 C s + 50 -0.818249 5 C s 234 -0.818249 20 C s + 180 -0.557803 15 Ca d -2 63 -0.529330 6 C s + 247 -0.529330 21 C s 361 0.475325 33 H s + 391 0.475325 39 H s 116 0.449150 11 C s + + Vector 167 Occ=0.000000D+00 E= 5.206954D-01 Symmetry=b + MO Center= 7.2D-13, 2.3D-13, 9.0D-02, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.321749 11 C s 300 -1.321749 26 C s + 64 -1.189589 6 C s 248 1.189589 21 C s + 36 -1.107467 4 C s 220 1.107467 19 C s + 50 0.856556 5 C s 234 -0.856556 20 C s + 157 -0.697567 14 H s 341 0.697567 29 H s + + Vector 168 Occ=0.000000D+00 E= 5.263940D-01 Symmetry=a + MO Center= -1.9D-15, 7.8D-14, 1.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.195722 4 C s 220 1.195722 19 C s + 50 -0.675349 5 C s 234 -0.675349 20 C s + 144 -0.590684 13 C s 328 -0.590684 28 C s + 130 0.548597 12 C s 314 0.548597 27 C s + 64 0.481903 6 C s 248 0.481903 21 C s + + Vector 169 Occ=0.000000D+00 E= 5.280885D-01 Symmetry=b + MO Center= 1.3D-13, 1.3D-13, -2.3D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.794985 15 Ca d 1 144 -0.710694 13 C s + 328 0.710694 28 C s 361 -0.619332 33 H s + 391 0.619332 39 H s 130 0.610517 12 C s + 314 -0.610517 27 C s 50 0.579902 5 C s + 234 -0.579902 20 C s 110 0.542809 10 H s + + Vector 170 Occ=0.000000D+00 E= 5.327647D-01 Symmetry=a + MO Center= -1.8D-13, -4.9D-13, 1.9D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.520431 11 C s 300 1.520431 26 C s + 184 1.084452 15 Ca d 2 144 -1.037148 13 C s + 328 -1.037148 28 C s 165 -0.839523 15 Ca s + 130 0.766114 12 C s 314 0.766114 27 C s + 115 -0.678075 11 C s 299 -0.678075 26 C s + + Vector 171 Occ=0.000000D+00 E= 5.401009D-01 Symmetry=b + MO Center= -5.0D-14, 4.0D-13, -2.4D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.829443 12 C s 314 -0.829443 27 C s + 366 -0.724329 34 H s 396 0.724329 40 H s + 144 -0.709289 13 C s 328 0.709289 28 C s + 365 0.495693 34 H s 395 -0.495693 40 H s + 351 0.491944 31 H s 381 -0.491944 37 H s + + Vector 172 Occ=0.000000D+00 E= 5.487313D-01 Symmetry=a + MO Center= 1.1D-13, -2.0D-13, 1.0D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -1.192031 11 C s 144 -1.195589 13 C s + 300 -1.192031 26 C s 328 -1.195589 28 C s + 36 1.118541 4 C s 220 1.118541 19 C s + 130 0.852802 12 C s 314 0.852802 27 C s + 64 0.780350 6 C s 248 0.780350 21 C s + + Vector 173 Occ=0.000000D+00 E= 5.648958D-01 Symmetry=b + MO Center= 1.3D-13, 1.1D-14, 2.4D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -1.351243 11 C s 300 1.351243 26 C s + 36 1.318819 4 C s 220 -1.318819 19 C s + 144 -0.776161 13 C s 328 0.776161 28 C s + 64 0.707744 6 C s 248 -0.707744 21 C s + 371 0.666073 35 H s 401 -0.666073 41 H s + + Vector 174 Occ=0.000000D+00 E= 5.752479D-01 Symmetry=a + MO Center= -9.2D-13, 1.5D-12, -4.0D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.999282 4 C s 220 0.999282 19 C s + 130 -0.987153 12 C s 314 -0.987153 27 C s + 366 0.929003 34 H s 396 0.929003 40 H s + 116 -0.916167 11 C s 300 -0.916167 26 C s + 50 0.675290 5 C s 234 0.675290 20 C s + + Vector 175 Occ=0.000000D+00 E= 5.798108D-01 Symmetry=b + MO Center= 2.6D-13, -1.6D-12, -2.0D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.785594 34 H s 396 -0.785594 40 H s + 36 0.695457 4 C s 220 -0.695457 19 C s + 120 -0.622515 11 C px 304 -0.622515 26 C px + 346 -0.599390 30 H s 376 0.599390 36 H s + 42 -0.542916 4 C pz 226 0.542916 19 C pz + + Vector 176 Occ=0.000000D+00 E= 5.811814D-01 Symmetry=b + MO Center= 5.1D-13, 1.3D-13, 1.0D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.627993 5 C s 234 -1.627993 20 C s + 351 -1.161206 31 H s 381 1.161206 37 H s + 56 0.683392 5 C pz 240 -0.683392 20 C pz + 49 -0.649588 5 C s 233 0.649588 20 C s + 346 -0.635628 30 H s 376 0.635628 36 H s + + Vector 177 Occ=0.000000D+00 E= 5.845722D-01 Symmetry=a + MO Center= 1.1D-13, 2.1D-13, -5.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.325504 12 C s 314 1.325504 27 C s + 69 -0.755174 6 C py 253 0.755174 21 C py + 50 -0.657043 5 C s 234 -0.657043 20 C s + 366 -0.517685 34 H s 396 -0.517685 40 H s + 361 -0.509725 33 H s 391 -0.509725 39 H s + + Vector 178 Occ=0.000000D+00 E= 5.894927D-01 Symmetry=a + MO Center= 3.7D-14, 8.0D-14, 1.1D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.384612 5 C s 234 1.384612 20 C s + 351 -1.087136 31 H s 381 -1.087136 37 H s + 116 -0.784464 11 C s 300 -0.784464 26 C s + 144 -0.595244 13 C s 328 -0.595244 28 C s + 371 0.585204 35 H s 401 0.585204 41 H s + + Vector 179 Occ=0.000000D+00 E= 5.935018D-01 Symmetry=b + MO Center= -2.5D-13, -5.1D-14, -2.6D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.405049 12 C s 314 -1.405049 27 C s + 361 -1.019035 33 H s 391 1.019035 39 H s + 50 0.912536 5 C s 234 -0.912536 20 C s + 346 -0.607796 30 H s 376 0.607796 36 H s + 69 0.532416 6 C py 253 0.532416 21 C py + + Vector 180 Occ=0.000000D+00 E= 5.989090D-01 Symmetry=a + MO Center= -8.3D-14, -1.4D-13, 4.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 356 1.181011 32 H s 386 1.181011 38 H s + 371 1.009763 35 H s 401 1.009763 41 H s + 70 -0.876071 6 C pz 254 -0.876071 21 C pz + 64 -0.854414 6 C s 248 -0.854414 21 C s + 144 -0.818998 13 C s 328 -0.818998 28 C s + + Vector 181 Occ=0.000000D+00 E= 6.039317D-01 Symmetry=b + MO Center= 4.7D-14, -2.0D-13, -4.6D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.516841 13 C s 328 -1.516841 28 C s + 50 -1.171682 5 C s 234 1.171682 20 C s + 361 -0.838533 33 H s 391 0.838533 39 H s + 116 0.814783 11 C s 300 -0.814783 26 C s + 371 -0.767934 35 H s 401 0.767934 41 H s + + Vector 182 Occ=0.000000D+00 E= 6.062957D-01 Symmetry=a + MO Center= 2.7D-13, 3.4D-14, 2.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.979426 5 C s 234 0.979426 20 C s + 136 -0.920845 12 C pz 320 -0.920845 27 C pz + 346 -0.920492 30 H s 376 -0.920492 36 H s + 56 -0.822733 5 C pz 240 -0.822733 20 C pz + 366 -0.749284 34 H s 396 -0.749284 40 H s + + Vector 183 Occ=0.000000D+00 E= 6.092423D-01 Symmetry=a + MO Center= 1.7D-13, 4.8D-14, -1.4D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.473248 12 C s 314 1.473248 27 C s + 50 1.390440 5 C s 234 1.390440 20 C s + 361 -1.196913 33 H s 391 -1.196913 39 H s + 346 -0.810941 30 H s 376 -0.810941 36 H s + 116 0.641284 11 C s 164 -0.641789 15 Ca s + + Vector 184 Occ=0.000000D+00 E= 6.127680D-01 Symmetry=b + MO Center= -2.0D-13, 6.5D-14, 5.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.440189 6 C s 248 -1.440189 21 C s + 130 -1.252878 12 C s 314 1.252878 27 C s + 346 -0.829624 30 H s 376 0.829624 36 H s + 54 0.737506 5 C px 238 0.737506 20 C px + 56 -0.660782 5 C pz 240 0.660782 20 C pz + + Vector 185 Occ=0.000000D+00 E= 6.155555D-01 Symmetry=a + MO Center= 6.9D-15, -3.0D-13, -7.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.762731 5 C s 234 0.762731 20 C s + 130 0.751169 12 C s 314 0.751169 27 C s + 149 0.733139 13 C py 333 -0.733139 28 C py + 69 0.717327 6 C py 253 -0.717327 21 C py + 116 -0.642885 11 C s 300 -0.642885 26 C s + + Vector 186 Occ=0.000000D+00 E= 6.197233D-01 Symmetry=b + MO Center= 7.9D-14, -2.0D-14, 1.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.009354 5 C pz 240 -1.009354 20 C pz + 136 0.911410 12 C pz 320 -0.911410 27 C pz + 366 0.844401 34 H s 396 -0.844401 40 H s + 351 -0.738158 31 H s 381 0.738158 37 H s + 50 0.598154 5 C s 234 -0.598154 20 C s + + Vector 187 Occ=0.000000D+00 E= 6.283830D-01 Symmetry=b + MO Center= 1.3D-13, 1.3D-14, -5.8D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 -1.683414 12 C s 314 1.683414 27 C s + 50 1.532279 5 C s 234 -1.532279 20 C s + 144 1.221449 13 C s 328 -1.221449 28 C s + 69 1.192712 6 C py 253 1.192712 21 C py + 55 1.152082 5 C py 239 1.152082 20 C py + + Vector 188 Occ=0.000000D+00 E= 6.355646D-01 Symmetry=a + MO Center= -1.2D-13, 8.8D-14, 5.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.284531 13 C s 328 1.284531 28 C s + 130 -1.068295 12 C s 314 -1.068295 27 C s + 55 -1.060901 5 C py 116 -1.056456 11 C s + 239 1.060901 20 C py 300 -1.056456 26 C s + 351 -0.804368 31 H s 381 -0.804368 37 H s + + Vector 189 Occ=0.000000D+00 E= 6.421650D-01 Symmetry=b + MO Center= 4.5D-13, 1.3D-13, -5.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.235788 13 C s 328 -1.235788 28 C s + 183 1.152102 15 Ca d 1 116 -1.035811 11 C s + 300 1.035811 26 C s 64 0.866089 6 C s + 248 -0.866089 21 C s 70 -0.717042 6 C pz + 254 0.717042 21 C pz 130 -0.711774 12 C s + + Vector 190 Occ=0.000000D+00 E= 6.470697D-01 Symmetry=a + MO Center= -3.4D-14, 1.0D-14, -6.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 1.412185 12 C py 319 -1.412185 27 C py + 150 -0.981693 13 C pz 334 -0.981693 28 C pz + 144 -0.762923 13 C s 328 -0.762923 28 C s + 371 -0.688261 35 H s 401 -0.688261 41 H s + 149 0.620779 13 C py 333 -0.620779 28 C py + + Vector 191 Occ=0.000000D+00 E= 6.504851D-01 Symmetry=b + MO Center= -2.2D-13, 2.5D-13, -9.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.475274 6 C s 248 -1.475274 21 C s + 50 -1.318712 5 C s 234 1.318712 20 C s + 371 1.242311 35 H s 401 -1.242311 41 H s + 150 0.884179 13 C pz 334 -0.884179 28 C pz + 55 -0.865373 5 C py 239 -0.865373 20 C py + + Vector 192 Occ=0.000000D+00 E= 6.510404D-01 Symmetry=a + MO Center= -2.6D-13, -3.8D-13, 3.8D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.824274 6 C s 248 1.824274 21 C s + 36 -1.598749 4 C s 220 -1.598749 19 C s + 50 -1.464298 5 C s 234 -1.464298 20 C s + 130 1.332766 12 C s 314 1.332766 27 C s + 55 -1.233578 5 C py 239 1.233578 20 C py + + Vector 193 Occ=0.000000D+00 E= 6.632730D-01 Symmetry=b + MO Center= 4.3D-16, -1.5D-14, 1.8D+00, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.629670 6 C s 248 -1.629670 21 C s + 356 -1.547846 32 H s 386 1.547846 38 H s + 70 0.725466 6 C pz 254 -0.725466 21 C pz + 68 -0.714616 6 C px 252 -0.714616 21 C px + 63 -0.678194 6 C s 247 0.678194 21 C s + + Vector 194 Occ=0.000000D+00 E= 6.829791D-01 Symmetry=a + MO Center= 6.5D-14, -9.9D-14, -1.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 2.351054 12 C s 314 2.351054 27 C s + 50 2.285956 5 C s 234 2.285956 20 C s + 144 -2.113055 13 C s 328 -2.113055 28 C s + 64 -2.050474 6 C s 248 -2.050474 21 C s + 69 0.988198 6 C py 253 -0.988198 21 C py + + Vector 195 Occ=0.000000D+00 E= 7.050572D-01 Symmetry=a + MO Center= -2.7D-15, 1.5D-13, 9.1D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.768683 15 Ca d 2 121 0.696346 11 C py + 305 -0.696346 26 C py 68 -0.673423 6 C px + 144 -0.673668 13 C s 252 0.673423 21 C px + 328 -0.673668 28 C s 148 0.636629 13 C px + 332 -0.636629 28 C px 41 0.611815 4 C py + + Vector 196 Occ=0.000000D+00 E= 7.122297D-01 Symmetry=b + MO Center= 3.3D-15, 3.0D-14, -4.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 2.864883 12 C s 314 -2.864883 27 C s + 50 2.189534 5 C s 234 -2.189534 20 C s + 144 -1.366154 13 C s 328 1.366154 28 C s + 149 1.066701 13 C py 333 1.066701 28 C py + 183 1.057427 15 Ca d 1 116 -0.859216 11 C s + + Vector 197 Occ=0.000000D+00 E= 7.307179D-01 Symmetry=b + MO Center= -8.9D-14, -4.8D-14, 4.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 4.359829 4 C s 220 -4.359829 19 C s + 116 -4.265373 11 C s 300 4.265373 26 C s + 50 -1.958833 5 C s 234 1.958833 20 C s + 40 -1.739735 4 C px 224 -1.739735 19 C px + 120 -1.620944 11 C px 304 -1.620944 26 C px + + Vector 198 Occ=0.000000D+00 E= 7.351225D-01 Symmetry=a + MO Center= 1.0D-13, -4.9D-15, 2.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -4.206867 11 C s 300 -4.206867 26 C s + 36 4.137705 4 C s 220 4.137705 19 C s + 50 -1.913741 5 C s 234 -1.913741 20 C s + 40 -1.656709 4 C px 224 1.656709 19 C px + 120 -1.616273 11 C px 304 1.616273 26 C px + + Vector 199 Occ=0.000000D+00 E= 7.553408D-01 Symmetry=b + MO Center= -5.4D-14, -1.8D-13, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 -0.902633 15 Ca d 1 68 0.892279 6 C px + 252 0.892279 21 C px 173 -0.875700 15 Ca py + 148 -0.776605 13 C px 332 -0.776605 28 C px + 70 0.709905 6 C pz 254 -0.709905 21 C pz + 150 -0.633996 13 C pz 334 0.633996 28 C pz + + Vector 200 Occ=0.000000D+00 E= 7.727363D-01 Symmetry=a + MO Center= -7.1D-14, -6.4D-14, -1.1D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.789632 12 C s 314 1.789632 27 C s + 180 -1.171367 15 Ca d -2 129 -0.733378 12 C s + 313 -0.733378 27 C s 184 -0.727806 15 Ca d 2 + 149 0.608661 13 C py 333 -0.608661 28 C py + 148 0.576234 13 C px 332 -0.576234 28 C px + + Vector 201 Occ=0.000000D+00 E= 8.016471D-01 Symmetry=a + MO Center= -2.5D-12, 1.3D-12, 5.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.501845 5 C s 234 1.501845 20 C s + 184 -1.138077 15 Ca d 2 116 -0.938208 11 C s + 300 -0.938208 26 C s 49 -0.768837 5 C s + 233 -0.768837 20 C s 68 -0.737364 6 C px + 252 0.737364 21 C px 130 0.691049 12 C s + + Vector 202 Occ=0.000000D+00 E= 8.017385D-01 Symmetry=b + MO Center= 2.5D-12, -1.1D-12, -2.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.321816 12 C s 314 -1.321816 27 C s + 172 1.214881 15 Ca px 50 -0.726299 5 C s + 234 0.726299 20 C s 68 0.704714 6 C px + 252 0.704714 21 C px 148 0.658694 13 C px + 332 0.658694 28 C px 149 0.623194 13 C py + + Vector 203 Occ=0.000000D+00 E= 8.446145D-01 Symmetry=b + MO Center= 1.8D-13, -3.7D-13, 8.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.028766 5 C s 234 -3.028766 20 C s + 130 1.415605 12 C s 314 -1.415605 27 C s + 40 -1.013793 4 C px 224 -1.013793 19 C px + 116 -0.966192 11 C s 300 0.966192 26 C s + 49 -0.769644 5 C s 233 0.769644 20 C s + + Vector 204 Occ=0.000000D+00 E= 8.605745D-01 Symmetry=a + MO Center= -4.2D-13, 3.5D-13, 7.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.367810 4 C px 224 -1.367810 19 C px + 55 1.276775 5 C py 239 -1.276775 20 C py + 144 1.207920 13 C s 328 1.207920 28 C s + 116 1.181673 11 C s 300 1.181673 26 C s + 64 -0.941005 6 C s 248 -0.941005 21 C s + + Vector 205 Occ=0.000000D+00 E= 8.735029D-01 Symmetry=b + MO Center= 4.1D-14, -5.8D-13, -2.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 3.252125 12 C s 314 -3.252125 27 C s + 64 -2.036289 6 C s 248 2.036289 21 C s + 144 -1.633832 13 C s 328 1.633832 28 C s + 120 1.149583 11 C px 304 1.149583 26 C px + 55 1.046922 5 C py 239 1.046922 20 C py + + Vector 206 Occ=0.000000D+00 E= 8.774938D-01 Symmetry=b + MO Center= -1.3D-12, -2.9D-13, 5.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 3.526873 6 C s 248 -3.526873 21 C s + 144 -2.829191 13 C s 328 2.829191 28 C s + 50 -2.160155 5 C s 234 2.160155 20 C s + 130 1.831682 12 C s 314 -1.831682 27 C s + 55 -1.171373 5 C py 239 -1.171373 20 C py + + Vector 207 Occ=0.000000D+00 E= 8.802990D-01 Symmetry=a + MO Center= 5.1D-13, -4.0D-13, 9.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.515532 5 C s 234 3.515532 20 C s + 64 -3.428132 6 C s 248 -3.428132 21 C s + 144 1.580878 13 C s 328 1.580878 28 C s + 69 1.139302 6 C py 253 -1.139302 21 C py + 55 0.963355 5 C py 239 -0.963355 20 C py + + Vector 208 Occ=0.000000D+00 E= 8.883546D-01 Symmetry=a + MO Center= 8.9D-13, 8.1D-13, -8.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 3.561173 13 C s 328 3.561173 28 C s + 130 -2.816130 12 C s 314 -2.816130 27 C s + 64 2.367372 6 C s 248 2.367372 21 C s + 50 -1.273382 5 C s 234 -1.273382 20 C s + 149 -1.233458 13 C py 333 1.233458 28 C py + + Vector 209 Occ=0.000000D+00 E= 9.083162D-01 Symmetry=b + MO Center= 5.9D-14, 3.7D-13, -5.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.752468 13 C s 328 -2.752468 28 C s + 64 2.662363 6 C s 248 -2.662363 21 C s + 50 -1.889337 5 C s 234 1.889337 20 C s + 120 1.145398 11 C px 304 1.145398 26 C px + 134 1.095582 12 C px 318 1.095582 27 C px + + Vector 210 Occ=0.000000D+00 E= 9.154790D-01 Symmetry=a + MO Center= 5.7D-14, -1.3D-13, -5.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 2.286424 12 C s 314 2.286424 27 C s + 50 -1.680022 5 C s 234 -1.680022 20 C s + 120 1.490098 11 C px 304 -1.490098 26 C px + 64 1.353350 6 C s 248 1.353350 21 C s + 122 1.160953 11 C pz 306 1.160953 26 C pz + + Vector 211 Occ=0.000000D+00 E= 9.328871D-01 Symmetry=b + MO Center= 6.4D-14, 3.7D-13, -8.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.913965 5 C s 234 -0.913965 20 C s + 64 -0.813733 6 C s 248 0.813733 21 C s + 36 -0.740635 4 C s 121 0.743818 11 C py + 220 0.740635 19 C s 305 0.743818 26 C py + 40 0.673379 4 C px 224 0.673379 19 C px + + Vector 212 Occ=0.000000D+00 E= 9.500521D-01 Symmetry=a + MO Center= -5.3D-14, -1.8D-13, 2.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 2.195381 11 C py 305 -2.195381 26 C py + 41 -1.667971 4 C py 225 1.667971 19 C py + 50 1.304164 5 C s 234 1.304164 20 C s + 130 -1.279043 12 C s 314 -1.279043 27 C s + 116 1.074556 11 C s 300 1.074556 26 C s + + Vector 213 Occ=0.000000D+00 E= 9.607703D-01 Symmetry=a + MO Center= 6.7D-15, -1.1D-13, 3.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.774369 12 C s 314 1.774369 27 C s + 144 -1.631105 13 C s 328 -1.631105 28 C s + 41 1.111177 4 C py 225 -1.111177 19 C py + 50 -1.073913 5 C s 234 -1.073913 20 C s + 121 -0.673957 11 C py 305 0.673957 26 C py + + Vector 214 Occ=0.000000D+00 E= 9.645397D-01 Symmetry=b + MO Center= 1.5D-13, 1.6D-13, -1.6D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -3.021766 13 C s 328 3.021766 28 C s + 130 2.759275 12 C s 314 -2.759275 27 C s + 121 -2.310101 11 C py 305 -2.310101 26 C py + 41 1.916014 4 C py 225 1.916014 19 C py + 50 -1.742893 5 C s 234 1.742893 20 C s + + Vector 215 Occ=0.000000D+00 E= 9.833736D-01 Symmetry=b + MO Center= 1.3D-14, 3.9D-14, 1.0D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.420947 5 C s 234 -1.420947 20 C s + 42 -0.771048 4 C pz 226 0.771048 19 C pz + 116 -0.731816 11 C s 120 -0.728849 11 C px + 300 0.731816 26 C s 304 -0.728849 26 C px + 40 -0.685664 4 C px 224 -0.685664 19 C px + + Vector 216 Occ=0.000000D+00 E= 9.974838D-01 Symmetry=a + MO Center= -1.5D-13, -7.8D-14, 2.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 2.788089 6 C s 248 2.788089 21 C s + 50 -2.463905 5 C s 234 -2.463905 20 C s + 144 1.248651 13 C s 328 1.248651 28 C s + 69 -1.077406 6 C py 253 1.077406 21 C py + 130 -0.956748 12 C s 314 -0.956748 27 C s + + Vector 217 Occ=0.000000D+00 E= 1.017098D+00 Symmetry=b + MO Center= 8.7D-13, 4.5D-13, -8.1D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.881483 6 C s 248 -0.881483 21 C s + 148 -0.584762 13 C px 332 -0.584762 28 C px + 69 -0.540338 6 C py 253 -0.540338 21 C py + 144 0.500197 13 C s 328 -0.500197 28 C s + 68 -0.486054 6 C px 252 -0.486054 21 C px + + Vector 218 Occ=0.000000D+00 E= 1.019020D+00 Symmetry=a + MO Center= -9.4D-13, -5.8D-13, 1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.380749 6 C s 248 1.380749 21 C s + 116 -1.005872 11 C s 300 -1.005872 26 C s + 50 -0.978047 5 C s 234 -0.978047 20 C s + 36 0.800574 4 C s 121 -0.802283 11 C py + 220 0.800574 19 C s 305 0.802283 26 C py + + Vector 219 Occ=0.000000D+00 E= 1.034948D+00 Symmetry=b + MO Center= -3.3D-13, -1.2D-13, 6.8D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.111406 5 C s 234 -1.111406 20 C s + 64 -1.091570 6 C s 248 1.091570 21 C s + 144 -0.744429 13 C s 328 0.744429 28 C s + 130 0.648553 12 C s 314 -0.648553 27 C s + 68 -0.442244 6 C px 252 -0.442244 21 C px + + Vector 220 Occ=0.000000D+00 E= 1.038669D+00 Symmetry=a + MO Center= 2.8D-13, 2.2D-13, -9.2D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.784773 13 C s 328 2.784773 28 C s + 130 -2.457885 12 C s 314 -2.457885 27 C s + 148 0.851184 13 C px 332 -0.851184 28 C px + 149 -0.793536 13 C py 333 0.793536 28 C py + 135 -0.725398 12 C py 319 0.725398 27 C py + + Vector 221 Occ=0.000000D+00 E= 1.072410D+00 Symmetry=b + MO Center= -1.1D-13, 4.1D-13, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.089133 13 C s 328 -1.089133 28 C s + 130 -0.850227 12 C s 314 0.850227 27 C s + 50 0.686965 5 C s 234 -0.686965 20 C s + 22 -0.570280 2 O py 206 -0.570280 17 O py + 64 -0.547428 6 C s 248 0.547428 21 C s + + Vector 222 Occ=0.000000D+00 E= 1.097194D+00 Symmetry=a + MO Center= -1.7D-13, 5.2D-13, 8.5D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.755315 11 C py 305 -0.755315 26 C py + 87 -0.637157 8 O px 271 0.637157 23 O px + 69 0.510978 6 C py 253 -0.510978 21 C py + 130 0.470106 12 C s 314 0.470106 27 C s + 9 0.424037 1 O pz 193 0.424037 16 O pz + + Vector 223 Occ=0.000000D+00 E= 1.115098D+00 Symmetry=a + MO Center= 3.0D-14, 5.4D-13, 6.9D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.109596 13 C s 328 1.109596 28 C s + 97 -0.807843 9 O s 281 -0.807843 24 O s + 17 -0.756605 2 O s 201 -0.756605 17 O s + 68 -0.740024 6 C px 252 0.740024 21 C px + 148 0.714811 13 C px 332 -0.714811 28 C px + + Vector 224 Occ=0.000000D+00 E= 1.126629D+00 Symmetry=a + MO Center= -2.9D-13, 5.9D-13, 6.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.446987 6 C s 184 -0.445419 15 Ca d 2 + 248 0.446987 21 C s 42 0.367351 4 C pz + 226 0.367351 19 C pz 50 -0.365515 5 C s + 234 -0.365515 20 C s 40 0.349043 4 C px + 224 -0.349043 19 C px 7 -0.345698 1 O px + + Vector 225 Occ=0.000000D+00 E= 1.136817D+00 Symmetry=b + MO Center= 1.8D-13, -8.8D-13, -3.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.958153 13 C s 328 -1.958153 28 C s + 64 1.924818 6 C s 248 -1.924818 21 C s + 183 1.676990 15 Ca d 1 148 0.934796 13 C px + 332 0.934796 28 C px 68 -0.728755 6 C px + 252 -0.728755 21 C px 87 0.687006 8 O px + + Vector 226 Occ=0.000000D+00 E= 1.139066D+00 Symmetry=b + MO Center= 3.3D-13, -6.0D-13, -5.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.913842 12 C s 314 -0.913842 27 C s + 149 0.728896 13 C py 333 0.728896 28 C py + 101 0.661365 9 O px 285 0.661365 24 O px + 50 -0.512956 5 C s 172 0.512552 15 Ca px + 234 0.512956 20 C s 173 0.480227 15 Ca py + + Vector 227 Occ=0.000000D+00 E= 1.170080D+00 Symmetry=b + MO Center= -2.7D-13, 6.6D-13, 9.3D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.992343 13 C s 328 -0.992343 28 C s + 50 -0.843252 5 C s 234 0.843252 20 C s + 64 0.732070 6 C s 248 -0.732070 21 C s + 69 -0.464423 6 C py 253 -0.464423 21 C py + 148 0.439447 13 C px 332 0.439447 28 C px + + Vector 228 Occ=0.000000D+00 E= 1.185771D+00 Symmetry=b + MO Center= 3.0D-14, 1.4D-13, 3.4D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.828203 6 C py 253 0.828203 21 C py + 50 0.803303 5 C s 234 -0.803303 20 C s + 130 0.666594 12 C s 314 -0.666594 27 C s + 64 -0.618069 6 C s 248 0.618069 21 C s + 148 -0.601151 13 C px 332 -0.601151 28 C px + + Vector 229 Occ=0.000000D+00 E= 1.198023D+00 Symmetry=a + MO Center= -1.0D-13, 2.1D-13, 2.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.332203 12 C s 314 1.332203 27 C s + 64 1.288294 6 C s 248 1.288294 21 C s + 144 -1.174326 13 C s 328 -1.174326 28 C s + 17 -0.942027 2 O s 201 -0.942027 17 O s + 50 -0.758313 5 C s 234 -0.758313 20 C s + + Vector 230 Occ=0.000000D+00 E= 1.202447D+00 Symmetry=a + MO Center= 3.0D-13, -8.1D-13, -4.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 0.562625 15 Ca s 97 0.477040 9 O s + 281 0.477040 24 O s 116 -0.438520 11 C s + 300 -0.438520 26 C s 83 0.406587 8 O s + 267 0.406587 23 O s 9 0.383620 1 O pz + 193 0.383620 16 O pz 50 -0.364498 5 C s + + Vector 231 Occ=0.000000D+00 E= 1.209323D+00 Symmetry=b + MO Center= -6.5D-13, 3.2D-12, -1.8D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.638032 13 C s 328 -0.638032 28 C s + 88 -0.473611 8 O py 272 -0.473611 23 O py + 101 0.406501 9 O px 285 0.406501 24 O px + 8 0.396693 1 O py 192 0.396693 16 O py + 17 0.361018 2 O s 201 -0.361018 17 O s + + Vector 232 Occ=0.000000D+00 E= 1.215917D+00 Symmetry=b + MO Center= -6.7D-12, 1.7D-11, 1.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.909746 6 C s 248 -0.909746 21 C s + 50 -0.543795 5 C s 234 0.543795 20 C s + 183 0.463823 15 Ca d 1 116 -0.460821 11 C s + 300 0.460821 26 C s 102 0.446973 9 O py + 286 0.446973 24 O py 121 -0.439727 11 C py + + Vector 233 Occ=0.000000D+00 E= 1.219735D+00 Symmetry=a + MO Center= 7.4D-12, -2.0D-11, 4.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.682972 5 C s 234 0.682972 20 C s + 64 -0.526023 6 C s 248 -0.526023 21 C s + 7 -0.266484 1 O px 191 0.266484 16 O px + 56 -0.252496 5 C pz 240 -0.252496 20 C pz + 69 0.242744 6 C py 253 -0.242744 21 C py + + Vector 234 Occ=0.000000D+00 E= 1.242086D+00 Symmetry=a + MO Center= -1.9D-13, 3.5D-13, 4.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.109711 6 C s 248 1.109711 21 C s + 50 -0.878283 5 C s 234 -0.878283 20 C s + 144 -0.710716 13 C s 328 -0.710716 28 C s + 8 -0.627928 1 O py 192 0.627928 16 O py + 130 0.529653 12 C s 314 0.529653 27 C s + + Vector 235 Occ=0.000000D+00 E= 1.248175D+00 Symmetry=b + MO Center= 3.4D-14, -7.4D-13, -9.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.964891 13 C s 328 -0.964891 28 C s + 102 0.899836 9 O py 286 0.899836 24 O py + 183 0.583702 15 Ca d 1 148 0.574987 13 C px + 332 0.574987 28 C px 97 -0.554698 9 O s + 281 0.554698 24 O s 150 0.504313 13 C pz + + Vector 236 Occ=0.000000D+00 E= 1.272683D+00 Symmetry=a + MO Center= 8.6D-13, 1.6D-12, -8.6D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.625856 6 C s 248 1.625856 21 C s + 17 -1.203444 2 O s 201 -1.203444 17 O s + 116 -1.109507 11 C s 130 -1.111916 12 C s + 300 -1.109507 26 C s 314 -1.111916 27 C s + 83 1.093714 8 O s 267 1.093714 23 O s + + Vector 237 Occ=0.000000D+00 E= 1.274038D+00 Symmetry=b + MO Center= -9.2D-13, -8.0D-13, 2.9D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.940785 2 O s 201 -0.940785 17 O s + 64 -0.798372 6 C s 248 0.798372 21 C s + 22 -0.609075 2 O py 206 -0.609075 17 O py + 3 0.558911 1 O s 187 -0.558911 16 O s + 16 -0.411003 2 O s 200 0.411003 17 O s + + Vector 238 Occ=0.000000D+00 E= 1.290759D+00 Symmetry=b + MO Center= -7.4D-14, 6.9D-12, 5.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 2.063103 6 C s 248 -2.063103 21 C s + 50 -1.538666 5 C s 234 1.538666 20 C s + 144 1.202441 13 C s 328 -1.202441 28 C s + 130 -1.168945 12 C s 314 1.168945 27 C s + 17 -0.840454 2 O s 201 0.840454 17 O s + + Vector 239 Occ=0.000000D+00 E= 1.294548D+00 Symmetry=a + MO Center= 1.1D-13, -7.6D-12, -3.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.134173 13 C s 328 2.134173 28 C s + 130 -1.412204 12 C s 314 -1.412204 27 C s + 3 1.168912 1 O s 187 1.168912 16 O s + 50 -1.159308 5 C s 234 -1.159308 20 C s + 36 -1.146221 4 C s 220 -1.146221 19 C s + + Vector 240 Occ=0.000000D+00 E= 1.299460D+00 Symmetry=a + MO Center= 1.0D-13, 9.8D-15, -4.7D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.579494 13 C s 328 1.579494 28 C s + 64 1.062734 6 C s 248 1.062734 21 C s + 97 -1.044500 9 O s 281 -1.044500 24 O s + 101 0.861514 9 O px 285 -0.861514 24 O px + 17 -0.846996 2 O s 201 -0.846996 17 O s + + Vector 241 Occ=0.000000D+00 E= 1.340058D+00 Symmetry=a + MO Center= -1.1D-12, -1.4D-13, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.736969 15 Ca pz 97 0.655037 9 O s + 281 0.655037 24 O s 3 0.572647 1 O s + 187 0.572647 16 O s 21 0.556107 2 O px + 205 -0.556107 17 O px 184 -0.514326 15 Ca d 2 + 96 -0.441652 9 O s 280 -0.441652 24 O s + + Vector 242 Occ=0.000000D+00 E= 1.345200D+00 Symmetry=b + MO Center= 1.2D-12, 1.8D-13, -4.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 1.763565 15 Ca d 1 3 1.027642 1 O s + 187 -1.027642 16 O s 64 0.964389 6 C s + 248 -0.964389 21 C s 97 0.931085 9 O s + 281 -0.931085 24 O s 181 -0.719523 15 Ca d -1 + 96 -0.514139 9 O s 280 0.514139 24 O s + + Vector 243 Occ=0.000000D+00 E= 1.370166D+00 Symmetry=a + MO Center= -3.8D-12, -1.8D-12, 2.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.557733 13 C s 328 1.557733 28 C s + 83 -0.779176 8 O s 267 -0.779176 23 O s + 184 -0.770292 15 Ca d 2 64 0.581669 6 C s + 248 0.581669 21 C s 180 -0.564153 15 Ca d -2 + 36 -0.530494 4 C s 220 -0.530494 19 C s + + Vector 244 Occ=0.000000D+00 E= 1.370536D+00 Symmetry=b + MO Center= 3.5D-12, 2.5D-12, -3.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 1.595483 8 O s 267 -1.595483 23 O s + 183 1.504426 15 Ca d 1 64 0.960662 6 C s + 248 -0.960662 21 C s 181 -0.814531 15 Ca d -1 + 82 -0.789220 8 O s 266 0.789220 23 O s + 116 -0.762756 11 C s 300 0.762756 26 C s + + Vector 245 Occ=0.000000D+00 E= 1.382704D+00 Symmetry=b + MO Center= 3.3D-13, -4.0D-13, 6.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.684669 6 C s 248 -1.684669 21 C s + 17 -0.860015 2 O s 201 0.860015 17 O s + 83 -0.516774 8 O s 267 0.516774 23 O s + 68 -0.478569 6 C px 252 -0.478569 21 C px + 7 -0.403117 1 O px 55 -0.402545 5 C py + + Vector 246 Occ=0.000000D+00 E= 1.405525D+00 Symmetry=a + MO Center= 8.8D-13, 1.7D-12, -1.2D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.726400 6 C s 248 0.726400 21 C s + 130 -0.589115 12 C s 314 -0.589115 27 C s + 83 -0.500584 8 O s 267 -0.500584 23 O s + 144 0.487506 13 C s 328 0.487506 28 C s + 17 -0.474578 2 O s 201 -0.474578 17 O s + + Vector 247 Occ=0.000000D+00 E= 1.411229D+00 Symmetry=a + MO Center= -6.9D-12, 3.4D-12, 8.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.759659 5 C s 234 0.759659 20 C s + 144 -0.725535 13 C s 328 -0.725535 28 C s + 64 -0.469184 6 C s 248 -0.469184 21 C s + 130 0.428957 12 C s 314 0.428957 27 C s + 83 -0.411897 8 O s 267 -0.411897 23 O s + + Vector 248 Occ=0.000000D+00 E= 1.412548D+00 Symmetry=b + MO Center= 5.2D-12, 9.4D-14, 4.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.307751 1 O s 187 -1.307751 16 O s + 50 -1.233854 5 C s 234 1.233854 20 C s + 144 1.155132 13 C s 328 -1.155132 28 C s + 36 -0.925531 4 C s 220 0.925531 19 C s + 116 0.890721 11 C s 300 -0.890721 26 C s + + Vector 249 Occ=0.000000D+00 E= 1.416668D+00 Symmetry=b + MO Center= 6.0D-13, -4.8D-12, -1.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.256704 13 C s 328 -1.256704 28 C s + 64 0.969751 6 C s 248 -0.969751 21 C s + 183 0.865060 15 Ca d 1 130 -0.701305 12 C s + 314 0.701305 27 C s 181 -0.500688 15 Ca d -1 + 83 0.473343 8 O s 267 -0.473343 23 O s + + Vector 250 Occ=0.000000D+00 E= 1.422480D+00 Symmetry=b + MO Center= -2.7D-13, 6.9D-13, 4.2D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.074394 13 C s 328 -2.074394 28 C s + 130 -0.880898 12 C s 314 0.880898 27 C s + 97 -0.865098 9 O s 281 0.865098 24 O s + 148 0.702174 13 C px 332 0.702174 28 C px + 36 -0.679623 4 C s 220 0.679623 19 C s + + Vector 251 Occ=0.000000D+00 E= 1.428950D+00 Symmetry=a + MO Center= 6.9D-13, -1.2D-12, 5.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.512136 6 C s 248 1.512136 21 C s + 144 -1.211189 13 C s 328 -1.211189 28 C s + 36 1.072471 4 C s 220 1.072471 19 C s + 3 -1.024728 1 O s 187 -1.024728 16 O s + 116 -0.980232 11 C s 300 -0.980232 26 C s + + Vector 252 Occ=0.000000D+00 E= 1.446318D+00 Symmetry=b + MO Center= -2.2D-12, 2.0D-11, -9.8D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.304013 1 O s 187 -1.304013 16 O s + 50 -0.718798 5 C s 234 0.718798 20 C s + 97 0.691307 9 O s 281 -0.691307 24 O s + 183 0.610096 15 Ca d 1 2 -0.595704 1 O s + 186 0.595704 16 O s 144 -0.463178 13 C s + + Vector 253 Occ=0.000000D+00 E= 1.447264D+00 Symmetry=a + MO Center= 2.0D-12, -1.9D-11, -5.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.078962 12 C s 314 1.078962 27 C s + 83 -0.876469 8 O s 267 -0.876469 23 O s + 180 0.613282 15 Ca d -2 88 0.565008 8 O py + 272 -0.565008 23 O py 50 0.506668 5 C s + 234 0.506668 20 C s 64 -0.472917 6 C s + + Vector 254 Occ=0.000000D+00 E= 1.455874D+00 Symmetry=a + MO Center= 2.0D-13, -3.1D-13, 5.1D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -2.490820 6 C s 248 -2.490820 21 C s + 50 2.360602 5 C s 234 2.360602 20 C s + 144 2.247743 13 C s 328 2.247743 28 C s + 130 -2.188295 12 C s 314 -2.188295 27 C s + 3 -1.700598 1 O s 187 -1.700598 16 O s + + Vector 255 Occ=0.000000D+00 E= 1.462752D+00 Symmetry=a + MO Center= -1.3D-12, 9.4D-12, 2.9D-03, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.836695 15 Ca d 2 3 0.821599 1 O s + 187 0.821599 16 O s 83 0.775004 8 O s + 267 0.775004 23 O s 50 -0.735972 5 C s + 234 -0.735972 20 C s 180 0.639416 15 Ca d -2 + 144 -0.432177 13 C s 328 -0.432177 28 C s + + Vector 256 Occ=0.000000D+00 E= 1.465512D+00 Symmetry=b + MO Center= 7.9D-13, -9.5D-12, 3.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 -1.298148 12 C s 314 1.298148 27 C s + 83 1.208950 8 O s 267 -1.208950 23 O s + 144 0.596299 13 C s 328 -0.596299 28 C s + 64 -0.520023 6 C s 248 0.520023 21 C s + 82 -0.506776 8 O s 266 0.506776 23 O s + + Vector 257 Occ=0.000000D+00 E= 1.490145D+00 Symmetry=b + MO Center= -2.0D-13, 2.4D-13, 1.0D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -2.122727 6 C s 248 2.122727 21 C s + 17 2.018393 2 O s 201 -2.018393 17 O s + 50 1.664861 5 C s 234 -1.664861 20 C s + 183 1.045997 15 Ca d 1 16 -0.861425 2 O s + 200 0.861425 17 O s 97 0.752582 9 O s + + Vector 258 Occ=0.000000D+00 E= 1.494949D+00 Symmetry=b + MO Center= 1.0D-12, 1.3D-12, -7.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.371973 13 C s 328 -2.371973 28 C s + 130 -2.153815 12 C s 314 2.153815 27 C s + 97 -1.808152 9 O s 281 1.808152 24 O s + 64 -1.343205 6 C s 248 1.343205 21 C s + 50 1.321742 5 C s 234 -1.321742 20 C s + + Vector 259 Occ=0.000000D+00 E= 1.498562D+00 Symmetry=a + MO Center= -7.2D-13, -1.9D-12, 4.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 1.422581 15 Ca d 2 17 -0.624655 2 O s + 201 -0.624655 17 O s 97 -0.603825 9 O s + 281 -0.603825 24 O s 182 0.560601 15 Ca d 0 + 64 0.545792 6 C s 248 0.545792 21 C s + 22 0.513609 2 O py 206 -0.513609 17 O py + + Vector 260 Occ=0.000000D+00 E= 1.522185D+00 Symmetry=a + MO Center= 3.3D-13, -3.6D-13, -1.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.554891 13 C s 328 1.554891 28 C s + 97 -0.806566 9 O s 281 -0.806566 24 O s + 64 0.628916 6 C s 248 0.628916 21 C s + 182 0.610120 15 Ca d 0 17 -0.571573 2 O s + 201 -0.571573 17 O s 9 -0.567047 1 O pz + + Vector 261 Occ=0.000000D+00 E= 1.567373D+00 Symmetry=b + MO Center= 3.9D-13, 1.5D-12, -3.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -1.937642 6 C s 248 1.937642 21 C s + 144 -1.867611 13 C s 328 1.867611 28 C s + 50 1.805088 5 C s 234 -1.805088 20 C s + 130 1.312604 12 C s 314 -1.312604 27 C s + 173 1.036359 15 Ca py 17 0.985934 2 O s + + Vector 262 Occ=0.000000D+00 E= 1.567837D+00 Symmetry=b + MO Center= 1.3D-13, 9.7D-13, 8.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.996998 6 C s 248 -0.996998 21 C s + 172 -0.969356 15 Ca px 97 -0.738244 9 O s + 281 0.738244 24 O s 50 -0.648737 5 C s + 234 0.648737 20 C s 3 0.532616 1 O s + 187 -0.532616 16 O s 136 -0.499563 12 C pz + + Vector 263 Occ=0.000000D+00 E= 1.574936D+00 Symmetry=a + MO Center= -6.2D-13, 1.3D-12, -4.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.896507 9 O s 281 0.896507 24 O s + 17 0.851373 2 O s 201 0.851373 17 O s + 144 -0.718731 13 C s 328 -0.718731 28 C s + 130 0.692419 12 C s 314 0.692419 27 C s + 164 -0.519839 15 Ca s 87 0.433235 8 O px + + Vector 264 Occ=0.000000D+00 E= 1.579941D+00 Symmetry=a + MO Center= -1.8D-12, 1.5D-12, 7.3D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.062893 9 O s 281 1.062893 24 O s + 50 0.993078 5 C s 234 0.993078 20 C s + 64 -0.849654 6 C s 248 -0.849654 21 C s + 144 -0.806661 13 C s 328 -0.806661 28 C s + 83 -0.651362 8 O s 267 -0.651362 23 O s + + Vector 265 Occ=0.000000D+00 E= 1.584082D+00 Symmetry=b + MO Center= 3.5D-12, 2.0D-12, 2.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.566383 13 C s 328 -1.566383 28 C s + 130 -1.183044 12 C s 314 1.183044 27 C s + 97 -0.969513 9 O s 281 0.969513 24 O s + 116 0.694074 11 C s 300 -0.694074 26 C s + 36 -0.624092 4 C s 220 0.624092 19 C s + + Vector 266 Occ=0.000000D+00 E= 1.588118D+00 Symmetry=a + MO Center= -4.9D-12, -3.7D-12, 4.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.155839 13 C s 328 1.155839 28 C s + 97 -1.005848 9 O s 281 -1.005848 24 O s + 130 -0.854198 12 C s 314 -0.854198 27 C s + 17 0.609646 2 O s 201 0.609646 17 O s + 116 0.573390 11 C s 300 0.573390 26 C s + + Vector 267 Occ=0.000000D+00 E= 1.593029D+00 Symmetry=b + MO Center= 2.8D-12, -2.3D-12, 1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.701623 2 O s 201 -0.701623 17 O s + 64 -0.684060 6 C s 248 0.684060 21 C s + 36 -0.517653 4 C s 220 0.517653 19 C s + 83 -0.510471 8 O s 267 0.510471 23 O s + 50 0.470362 5 C s 234 -0.470362 20 C s + + Vector 268 Occ=0.000000D+00 E= 1.598871D+00 Symmetry=a + MO Center= 9.2D-13, 1.3D-12, 1.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.952150 15 Ca pz 36 0.902537 4 C s + 220 0.902537 19 C s 97 -0.767453 9 O s + 281 -0.767453 24 O s 180 0.754268 15 Ca d -2 + 8 0.681807 1 O py 116 -0.684914 11 C s + 192 -0.681807 16 O py 300 -0.684914 26 C s + + Vector 269 Occ=0.000000D+00 E= 1.603570D+00 Symmetry=b + MO Center= -1.8D-12, 4.1D-12, -1.5D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.226680 5 C s 234 -1.226680 20 C s + 64 -1.083039 6 C s 248 1.083039 21 C s + 130 0.750308 12 C s 314 -0.750308 27 C s + 144 -0.705408 13 C s 328 0.705408 28 C s + 69 0.480137 6 C py 253 0.480137 21 C py + + Vector 270 Occ=0.000000D+00 E= 1.603820D+00 Symmetry=a + MO Center= 9.0D-13, -4.0D-12, -1.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.895329 6 C s 248 1.895329 21 C s + 144 1.526991 13 C s 328 1.526991 28 C s + 50 -1.440140 5 C s 234 -1.440140 20 C s + 130 -1.280760 12 C s 314 -1.280760 27 C s + 17 -1.175533 2 O s 201 -1.175533 17 O s + + Vector 271 Occ=0.000000D+00 E= 1.612610D+00 Symmetry=a + MO Center= 5.0D-13, -2.1D-12, -1.0D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -1.490387 6 C s 248 -1.490387 21 C s + 50 1.446302 5 C s 234 1.446302 20 C s + 130 0.709923 12 C s 314 0.709923 27 C s + 17 0.674069 2 O s 201 0.674069 17 O s + 144 -0.642208 13 C s 328 -0.642208 28 C s + + Vector 272 Occ=0.000000D+00 E= 1.632047D+00 Symmetry=b + MO Center= -7.4D-12, 4.7D-12, 6.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 172 1.024053 15 Ca px 17 0.738819 2 O s + 201 -0.738819 17 O s 8 -0.728846 1 O py + 192 -0.728846 16 O py 68 0.720885 6 C px + 252 0.720885 21 C px 36 -0.709414 4 C s + 64 -0.708671 6 C s 220 0.709414 19 C s + + Vector 273 Occ=0.000000D+00 E= 1.635878D+00 Symmetry=a + MO Center= 6.3D-12, -3.5D-12, 7.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.019170 11 C s 300 1.019170 26 C s + 36 -0.960022 4 C s 220 -0.960022 19 C s + 17 0.909318 2 O s 201 0.909318 17 O s + 68 0.657565 6 C px 252 -0.657565 21 C px + 54 -0.633273 5 C px 238 0.633273 20 C px + + Vector 274 Occ=0.000000D+00 E= 1.644159D+00 Symmetry=b + MO Center= -2.3D-14, 2.9D-12, 1.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -1.157400 11 C s 300 1.157400 26 C s + 36 1.128422 4 C s 220 -1.128422 19 C s + 172 0.619803 15 Ca px 83 0.596675 8 O s + 267 -0.596675 23 O s 55 -0.589706 5 C py + 239 -0.589706 20 C py 135 0.567364 12 C py + + Vector 275 Occ=0.000000D+00 E= 1.646054D+00 Symmetry=b + MO Center= -2.5D-12, 3.0D-12, -1.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.993530 8 O s 267 -0.993530 23 O s + 3 0.890669 1 O s 187 -0.890669 16 O s + 173 0.771455 15 Ca py 144 0.444788 13 C s + 328 -0.444788 28 C s 136 0.421692 12 C pz + 320 -0.421692 27 C pz 2 -0.414347 1 O s + + Vector 276 Occ=0.000000D+00 E= 1.647984D+00 Symmetry=a + MO Center= 2.7D-12, -3.2D-12, 7.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.042090 6 C s 248 1.042090 21 C s + 69 -0.912234 6 C py 253 0.912234 21 C py + 164 -0.828844 15 Ca s 50 -0.769693 5 C s + 234 -0.769693 20 C s 36 0.702974 4 C s + 220 0.702974 19 C s 116 -0.643724 11 C s + + Vector 277 Occ=0.000000D+00 E= 1.653248D+00 Symmetry=b + MO Center= 5.9D-12, 5.4D-12, -1.8D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.780143 12 C s 314 -1.780143 27 C s + 144 -1.703993 13 C s 328 1.703993 28 C s + 64 -1.446318 6 C s 248 1.446318 21 C s + 50 1.422140 5 C s 234 -1.422140 20 C s + 3 -0.958906 1 O s 187 0.958906 16 O s + + Vector 278 Occ=0.000000D+00 E= 1.655287D+00 Symmetry=a + MO Center= -5.0D-12, -6.9D-12, -1.5D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.229120 12 C s 314 1.229120 27 C s + 144 -1.205397 13 C s 328 -1.205397 28 C s + 149 1.086288 13 C py 333 -1.086288 28 C py + 134 -0.518650 12 C px 318 0.518650 27 C px + 148 -0.491236 13 C px 332 0.491236 28 C px + + Vector 279 Occ=0.000000D+00 E= 1.662925D+00 Symmetry=b + MO Center= -7.3D-13, -5.6D-13, 3.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.864957 6 C s 248 -1.864957 21 C s + 50 -1.653379 5 C s 234 1.653379 20 C s + 172 -1.412907 15 Ca px 130 0.829164 12 C s + 314 -0.829164 27 C s 144 -0.804331 13 C s + 328 0.804331 28 C s 69 -0.772763 6 C py + + Vector 280 Occ=0.000000D+00 E= 1.665953D+00 Symmetry=a + MO Center= 2.4D-13, -1.4D-13, 5.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 1.248489 15 Ca s 97 -0.618484 9 O s + 281 -0.618484 24 O s 130 -0.595017 12 C s + 314 -0.595017 27 C s 56 0.560901 5 C pz + 240 0.560901 20 C pz 17 -0.514992 2 O s + 201 -0.514992 17 O s 3 -0.410914 1 O s + + Vector 281 Occ=0.000000D+00 E= 1.674325D+00 Symmetry=a + MO Center= 3.9D-13, -1.1D-12, 2.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 1.697623 15 Ca s 130 -0.585640 12 C s + 314 -0.585640 27 C s 116 -0.538361 11 C s + 300 -0.538361 26 C s 50 -0.522923 5 C s + 234 -0.522923 20 C s 88 -0.515398 8 O py + 272 0.515398 23 O py 120 0.438589 11 C px + + Vector 282 Occ=0.000000D+00 E= 1.682733D+00 Symmetry=b + MO Center= 1.5D-13, -1.9D-13, -2.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.417690 12 C s 314 -1.417690 27 C s + 173 -1.323155 15 Ca py 144 -0.997418 13 C s + 328 0.997418 28 C s 135 0.748802 12 C py + 319 0.748802 27 C py 148 -0.631691 13 C px + 332 -0.631691 28 C px 3 -0.620349 1 O s + + Vector 283 Occ=0.000000D+00 E= 1.706175D+00 Symmetry=a + MO Center= -6.9D-12, 1.8D-11, 8.0D-03, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.173166 5 C s 234 1.173166 20 C s + 64 -0.786073 6 C s 248 -0.786073 21 C s + 130 -0.707185 12 C s 314 -0.707185 27 C s + 69 0.520406 6 C py 253 -0.520406 21 C py + 54 -0.507429 5 C px 238 0.507429 20 C px + + Vector 284 Occ=0.000000D+00 E= 1.708131D+00 Symmetry=b + MO Center= 5.9D-12, -1.7D-11, 7.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.412839 5 C s 234 -1.412839 20 C s + 64 -1.263288 6 C s 248 1.263288 21 C s + 69 0.822824 6 C py 253 0.822824 21 C py + 97 -0.808017 9 O s 281 0.808017 24 O s + 172 -0.788389 15 Ca px 130 -0.763440 12 C s + + Vector 285 Occ=0.000000D+00 E= 1.722789D+00 Symmetry=b + MO Center= -9.9D-12, 1.5D-11, 6.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.724836 5 C s 234 -1.724836 20 C s + 64 -1.472321 6 C s 248 1.472321 21 C s + 17 1.067991 2 O s 201 -1.067991 17 O s + 41 -1.060100 4 C py 225 -1.060100 19 C py + 130 -1.000725 12 C s 314 1.000725 27 C s + + Vector 286 Occ=0.000000D+00 E= 1.724961D+00 Symmetry=a + MO Center= 1.1D-11, -1.5D-11, 6.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 2.290816 6 C s 248 2.290816 21 C s + 50 -1.946643 5 C s 234 -1.946643 20 C s + 130 1.813751 12 C s 314 1.813751 27 C s + 17 -1.439049 2 O s 201 -1.439049 17 O s + 41 1.102164 4 C py 225 -1.102164 19 C py + + Vector 287 Occ=0.000000D+00 E= 1.731305D+00 Symmetry=b + MO Center= -1.5D-13, 2.4D-12, 2.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -1.343723 6 C s 248 1.343723 21 C s + 17 1.233684 2 O s 201 -1.233684 17 O s + 68 1.055763 6 C px 252 1.055763 21 C px + 144 0.914422 13 C s 328 -0.914422 28 C s + 97 -0.871012 9 O s 281 0.871012 24 O s + + Vector 288 Occ=0.000000D+00 E= 1.740240D+00 Symmetry=a + MO Center= 3.4D-12, 8.8D-14, -3.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.947998 13 C s 328 -1.947998 28 C s + 64 1.782710 6 C s 248 1.782710 21 C s + 97 1.490454 9 O s 281 1.490454 24 O s + 17 -1.213544 2 O s 201 -1.213544 17 O s + 50 -0.917885 5 C s 234 -0.917885 20 C s + + Vector 289 Occ=0.000000D+00 E= 1.742367D+00 Symmetry=b + MO Center= -2.2D-13, 2.6D-12, -5.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.693788 6 C s 248 -1.693788 21 C s + 144 1.501646 13 C s 328 -1.501646 28 C s + 97 -1.141668 9 O s 281 1.141668 24 O s + 148 0.805555 13 C px 332 0.805555 28 C px + 17 -0.718569 2 O s 201 0.718569 17 O s + + Vector 290 Occ=0.000000D+00 E= 1.745548D+00 Symmetry=b + MO Center= -8.8D-12, 1.1D-11, -5.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.647796 13 C s 328 -2.647796 28 C s + 130 -1.625269 12 C s 314 1.625269 27 C s + 148 1.008146 13 C px 332 1.008146 28 C px + 97 -0.952231 9 O s 281 0.952231 24 O s + 64 0.937033 6 C s 248 -0.937033 21 C s + + Vector 291 Occ=0.000000D+00 E= 1.747565D+00 Symmetry=a + MO Center= 6.5D-12, -1.4D-11, 7.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.387998 5 C s 234 1.387998 20 C s + 130 -0.765935 12 C s 314 -0.765935 27 C s + 17 -0.751716 2 O s 69 0.751193 6 C py + 201 -0.751716 17 O s 253 -0.751193 21 C py + 68 -0.737911 6 C px 252 0.737911 21 C px + + Vector 292 Occ=0.000000D+00 E= 1.753200D+00 Symmetry=a + MO Center= -1.7D-13, -1.6D-12, -5.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.404377 9 O s 281 1.404377 24 O s + 144 -1.381700 13 C s 328 -1.381700 28 C s + 17 0.862130 2 O s 148 -0.865062 13 C px + 201 0.862130 17 O s 332 0.865062 28 C px + 64 -0.805451 6 C s 83 0.803296 8 O s + + Vector 293 Occ=0.000000D+00 E= 1.760682D+00 Symmetry=b + MO Center= -6.5D-13, 1.3D-12, -4.3D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.791849 6 C s 248 -1.791849 21 C s + 144 -0.993383 13 C s 328 0.993383 28 C s + 83 0.735537 8 O s 267 -0.735537 23 O s + 55 -0.715316 5 C py 134 -0.717684 12 C px + 239 -0.715316 20 C py 318 -0.717684 27 C px + + Vector 294 Occ=0.000000D+00 E= 1.775288D+00 Symmetry=a + MO Center= -4.6D-12, 7.8D-14, 1.2D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 2.041970 6 C s 248 2.041970 21 C s + 50 -1.772322 5 C s 234 -1.772322 20 C s + 55 -0.969266 5 C py 239 0.969266 20 C py + 69 -0.962446 6 C py 253 0.962446 21 C py + 83 0.796643 8 O s 267 0.796643 23 O s + + Vector 295 Occ=0.000000D+00 E= 1.778440D+00 Symmetry=b + MO Center= 1.5D-11, 1.5D-11, -1.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 1.173869 15 Ca d 1 173 0.871504 15 Ca py + 149 0.814122 13 C py 333 0.814122 28 C py + 3 0.731447 1 O s 187 -0.731447 16 O s + 68 -0.688125 6 C px 130 0.688714 12 C s + 252 -0.688125 21 C px 314 -0.688714 27 C s + + Vector 296 Occ=0.000000D+00 E= 1.779544D+00 Symmetry=a + MO Center= -1.0D-11, -1.7D-11, -1.4D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.532688 13 C s 328 2.532688 28 C s + 130 -2.040438 12 C s 314 -2.040438 27 C s + 148 0.949040 13 C px 332 -0.949040 28 C px + 97 -0.928051 9 O s 281 -0.928051 24 O s + 135 -0.843556 12 C py 319 0.843556 27 C py + + Vector 297 Occ=0.000000D+00 E= 1.794035D+00 Symmetry=b + MO Center= 9.5D-13, 9.8D-12, -1.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.117725 13 C s 328 -1.117725 28 C s + 50 0.891311 5 C s 234 -0.891311 20 C s + 130 -0.789506 12 C s 314 0.789506 27 C s + 97 -0.774398 9 O s 281 0.774398 24 O s + 64 -0.735213 6 C s 248 0.735213 21 C s + + Vector 298 Occ=0.000000D+00 E= 1.800743D+00 Symmetry=a + MO Center= 2.0D-12, -6.2D-12, -7.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.398004 13 C s 328 1.398004 28 C s + 130 -0.925391 12 C s 314 -0.925391 27 C s + 97 -0.694700 9 O s 281 -0.694700 24 O s + 148 0.533719 13 C px 332 -0.533719 28 C px + 50 0.493559 5 C s 234 0.493559 20 C s + + Vector 299 Occ=0.000000D+00 E= 1.804273D+00 Symmetry=b + MO Center= -1.9D-11, 6.5D-12, 7.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.822588 9 O s 281 -0.822588 24 O s + 17 0.757981 2 O s 201 -0.757981 17 O s + 149 -0.623842 13 C py 333 -0.623842 28 C py + 64 -0.585736 6 C s 248 0.585736 21 C s + 68 0.567382 6 C px 252 0.567382 21 C px + + Vector 300 Occ=0.000000D+00 E= 1.805185D+00 Symmetry=a + MO Center= 1.1D-11, -2.2D-12, 1.1D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.639853 6 C s 248 1.639853 21 C s + 3 1.411761 1 O s 187 1.411761 16 O s + 41 -1.054004 4 C py 225 1.054004 19 C py + 50 -0.944352 5 C s 234 -0.944352 20 C s + 83 -0.859399 8 O s 267 -0.859399 23 O s + + Vector 301 Occ=0.000000D+00 E= 1.815844D+00 Symmetry=b + MO Center= 3.0D-12, 1.4D-11, 7.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.226096 6 C s 248 -1.226096 21 C s + 41 -0.939247 4 C py 225 -0.939247 19 C py + 3 0.928406 1 O s 187 -0.928406 16 O s + 116 -0.662550 11 C s 300 0.662550 26 C s + 8 -0.466584 1 O py 192 -0.466584 16 O py + + Vector 302 Occ=0.000000D+00 E= 1.817643D+00 Symmetry=a + MO Center= 1.6D-12, -2.1D-11, 1.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 0.990330 15 Ca s 149 -0.723101 13 C py + 333 0.723101 28 C py 55 -0.671866 5 C py + 239 0.671866 20 C py 134 0.662258 12 C px + 318 -0.662258 27 C px 3 -0.623289 1 O s + 187 -0.623289 16 O s 54 -0.542697 5 C px + + Vector 303 Occ=0.000000D+00 E= 1.832023D+00 Symmetry=b + MO Center= 3.2D-14, 3.4D-14, -6.2D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 1.603938 8 O s 267 -1.603938 23 O s + 41 1.317949 4 C py 225 1.317949 19 C py + 120 1.274650 11 C px 304 1.274650 26 C px + 36 -1.132801 4 C s 220 1.132801 19 C s + 144 1.125582 13 C s 328 -1.125582 28 C s + + Vector 304 Occ=0.000000D+00 E= 1.832775D+00 Symmetry=a + MO Center= 1.7D-13, -1.8D-12, -3.2D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 -1.071720 8 O s 267 -1.071720 23 O s + 36 1.054007 4 C s 220 1.054007 19 C s + 144 -0.951402 13 C s 328 -0.951402 28 C s + 120 -0.863102 11 C px 304 0.863102 26 C px + 121 0.726684 11 C py 164 0.727606 15 Ca s + + Vector 305 Occ=0.000000D+00 E= 1.852400D+00 Symmetry=b + MO Center= 8.9D-12, 6.3D-11, -6.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.798368 4 C s 220 -0.798368 19 C s + 116 -0.605854 11 C s 300 0.605854 26 C s + 120 -0.532445 11 C px 304 -0.532445 26 C px + 172 0.526375 15 Ca px 50 -0.515056 5 C s + 183 -0.515345 15 Ca d 1 234 0.515056 20 C s + + Vector 306 Occ=0.000000D+00 E= 1.853081D+00 Symmetry=a + MO Center= -9.4D-12, -5.9D-11, 1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.240748 4 C py 225 -1.240748 19 C py + 116 1.124988 11 C s 300 1.124988 26 C s + 120 1.064342 11 C px 304 -1.064342 26 C px + 36 -0.960577 4 C s 220 -0.960577 19 C s + 122 0.884372 11 C pz 306 0.884372 26 C pz + + Vector 307 Occ=0.000000D+00 E= 1.867433D+00 Symmetry=b + MO Center= -4.3D-12, 3.7D-12, 9.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -0.887268 6 C s 248 0.887268 21 C s + 172 0.862987 15 Ca px 3 0.825202 1 O s + 187 -0.825202 16 O s 41 -0.782574 4 C py + 225 -0.782574 19 C py 144 0.640359 13 C s + 328 -0.640359 28 C s 173 0.516036 15 Ca py + + Vector 308 Occ=0.000000D+00 E= 1.876447D+00 Symmetry=a + MO Center= 5.2D-12, -8.2D-12, 4.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.976558 6 C s 248 0.976558 21 C s + 164 -0.783023 15 Ca s 83 0.481242 8 O s + 267 0.481242 23 O s 184 -0.423335 15 Ca d 2 + 17 -0.414198 2 O s 201 -0.414198 17 O s + 68 -0.409345 6 C px 252 0.409345 21 C px + + Vector 309 Occ=0.000000D+00 E= 1.917013D+00 Symmetry=b + MO Center= -1.3D-12, 4.8D-12, -7.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 -0.991503 12 C s 314 0.991503 27 C s + 83 0.916238 8 O s 267 -0.916238 23 O s + 50 -0.802712 5 C s 234 0.802712 20 C s + 64 0.797830 6 C s 248 -0.797830 21 C s + 144 0.712148 13 C s 328 -0.712148 28 C s + + Vector 310 Occ=0.000000D+00 E= 1.926215D+00 Symmetry=a + MO Center= 1.1D-12, -3.5D-12, 5.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.922592 12 C s 314 0.922592 27 C s + 164 -0.898795 15 Ca s 17 0.880112 2 O s + 55 -0.881875 5 C py 201 0.880112 17 O s + 239 0.881875 20 C py 36 0.685790 4 C s + 220 0.685790 19 C s 68 0.681430 6 C px + + Vector 311 Occ=0.000000D+00 E= 1.935207D+00 Symmetry=b + MO Center= -1.0D-11, 2.5D-11, 5.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.973626 11 C s 300 -0.973626 26 C s + 55 0.863868 5 C py 239 0.863868 20 C py + 40 0.468934 4 C px 224 0.468934 19 C px + 130 0.444222 12 C s 314 -0.444222 27 C s + 68 -0.390839 6 C px 252 -0.390839 21 C px + + Vector 312 Occ=0.000000D+00 E= 1.939593D+00 Symmetry=a + MO Center= 1.1D-11, -2.6D-11, 2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.236253 13 C s 328 1.236253 28 C s + 130 -0.958166 12 C s 314 -0.958166 27 C s + 64 0.906811 6 C s 248 0.906811 21 C s + 116 -0.777102 11 C s 300 -0.777102 26 C s + 50 -0.614561 5 C s 234 -0.614561 20 C s + + Vector 313 Occ=0.000000D+00 E= 1.967089D+00 Symmetry=a + MO Center= 5.9D-13, 2.7D-12, -8.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -1.991026 11 C s 300 -1.991026 26 C s + 36 1.835251 4 C s 220 1.835251 19 C s + 120 -1.189050 11 C px 304 1.189050 26 C px + 40 -1.183047 4 C px 224 1.183047 19 C px + 122 -1.065626 11 C pz 306 -1.065626 26 C pz + + Vector 314 Occ=0.000000D+00 E= 1.981139D+00 Symmetry=b + MO Center= -3.9D-13, -3.9D-12, -3.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.391941 4 C s 220 -2.391941 19 C s + 116 -2.019675 11 C s 300 2.019675 26 C s + 40 -1.407829 4 C px 224 -1.407829 19 C px + 120 -1.356235 11 C px 304 -1.356235 26 C px + 122 -1.180428 11 C pz 306 1.180428 26 C pz + + Vector 315 Occ=0.000000D+00 E= 1.986380D+00 Symmetry=b + MO Center= -7.8D-12, 4.2D-12, 1.0D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.717048 4 C s 220 -0.717048 19 C s + 116 -0.680565 11 C s 300 0.680565 26 C s + 121 -0.483390 11 C py 305 -0.483390 26 C py + 50 -0.424619 5 C s 234 0.424619 20 C s + 358 -0.411595 32 H py 388 -0.411595 38 H py + + Vector 316 Occ=0.000000D+00 E= 1.993825D+00 Symmetry=a + MO Center= 6.5D-12, -4.6D-12, 1.5D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.719836 6 C s 248 0.719836 21 C s + 144 -0.688269 13 C s 328 -0.688269 28 C s + 358 0.447913 32 H py 388 -0.447913 38 H py + 130 0.394968 12 C s 314 0.394968 27 C s + 36 -0.390110 4 C s 220 -0.390110 19 C s + + Vector 317 Occ=0.000000D+00 E= 2.003249D+00 Symmetry=a + MO Center= 1.5D-11, 7.8D-11, -1.2D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.001921 4 C s 220 2.001921 19 C s + 116 -1.927863 11 C s 300 -1.927863 26 C s + 120 -1.237789 11 C px 304 1.237789 26 C px + 40 -1.108090 4 C px 224 1.108090 19 C px + 42 -0.984194 4 C pz 226 -0.984194 19 C pz + + Vector 318 Occ=0.000000D+00 E= 2.004441D+00 Symmetry=b + MO Center= -1.4D-11, -7.7D-11, -8.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -1.609112 11 C s 300 1.609112 26 C s + 36 1.541565 4 C s 220 -1.541565 19 C s + 120 -1.047029 11 C px 304 -1.047029 26 C px + 40 -0.905224 4 C px 224 -0.905224 19 C px + 42 -0.806145 4 C pz 226 0.806145 19 C pz + + Vector 319 Occ=0.000000D+00 E= 2.082676D+00 Symmetry=a + MO Center= -6.0D-12, 1.6D-12, 1.7D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.117116 5 C s 234 1.117116 20 C s + 64 -0.954986 6 C s 248 -0.954986 21 C s + 3 -0.569839 1 O s 187 -0.569839 16 O s + 55 0.526848 5 C py 239 -0.526848 20 C py + 41 0.518002 4 C py 225 -0.518002 19 C py + + Vector 320 Occ=0.000000D+00 E= 2.085872D+00 Symmetry=b + MO Center= 6.5D-12, 8.7D-12, -1.8D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.047682 12 C s 314 -1.047682 27 C s + 144 -0.891796 13 C s 328 0.891796 28 C s + 64 -0.557578 6 C s 248 0.557578 21 C s + 374 0.446310 35 H pz 404 -0.446310 41 H pz + 50 0.419290 5 C s 234 -0.419290 20 C s + + Vector 321 Occ=0.000000D+00 E= 2.090010D+00 Symmetry=b + MO Center= 1.9D-11, 2.7D-12, 1.7D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.060415 5 C s 234 -1.060415 20 C s + 64 -0.891604 6 C s 248 0.891604 21 C s + 41 0.548502 4 C py 172 -0.548571 15 Ca px + 225 0.548502 19 C py 55 0.503763 5 C py + 239 0.503763 20 C py 359 -0.461475 32 H pz + + Vector 322 Occ=0.000000D+00 E= 2.090205D+00 Symmetry=a + MO Center= -1.9D-11, -1.3D-11, -1.7D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.170486 12 C s 314 1.170486 27 C s + 144 -1.069557 13 C s 328 -1.069557 28 C s + 50 0.442323 5 C s 234 0.442323 20 C s + 83 -0.439986 8 O s 267 -0.439986 23 O s + 374 0.441345 35 H pz 404 0.441345 41 H pz + + Vector 323 Occ=0.000000D+00 E= 2.108254D+00 Symmetry=a + MO Center= -1.4D-11, 9.4D-13, 1.9D+00, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.321452 6 C s 248 1.321452 21 C s + 50 -1.167732 5 C s 234 -1.167732 20 C s + 55 -0.861748 5 C py 239 0.861748 20 C py + 69 -0.710663 6 C py 253 0.710663 21 C py + 68 0.650459 6 C px 252 -0.650459 21 C px + + Vector 324 Occ=0.000000D+00 E= 2.113182D+00 Symmetry=b + MO Center= 1.4D-11, -3.9D-13, 1.7D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.358982 6 C s 248 -1.358982 21 C s + 50 -1.201536 5 C s 234 1.201536 20 C s + 55 -0.911531 5 C py 239 -0.911531 20 C py + 144 -0.764108 13 C s 328 0.764108 28 C s + 69 -0.742506 6 C py 253 -0.742506 21 C py + + Vector 325 Occ=0.000000D+00 E= 2.124268D+00 Symmetry=a + MO Center= 8.2D-11, 8.9D-11, -1.9D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.192361 13 C s 328 1.192361 28 C s + 149 -1.150650 13 C py 333 1.150650 28 C py + 130 -1.055486 12 C s 314 -1.055486 27 C s + 134 0.948794 12 C px 318 -0.948794 27 C px + 136 0.875579 12 C pz 320 0.875579 27 C pz + + Vector 326 Occ=0.000000D+00 E= 2.124904D+00 Symmetry=b + MO Center= -8.2D-11, -9.0D-11, -1.7D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.118595 13 C py 333 1.118595 28 C py + 130 1.103356 12 C s 314 -1.103356 27 C s + 144 -1.043956 13 C s 328 1.043956 28 C s + 134 -0.878342 12 C px 318 -0.878342 27 C px + 136 -0.807203 12 C pz 320 0.807203 27 C pz + + Vector 327 Occ=0.000000D+00 E= 2.172167D+00 Symmetry=b + MO Center= -6.6D-11, 3.1D-10, 8.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.466497 4 C d 0 229 -0.466497 19 C d 0 + 144 0.411003 13 C s 328 -0.411003 28 C s + 125 0.364136 11 C d 0 309 -0.364136 26 C d 0 + 136 0.341439 12 C pz 320 -0.341439 27 C pz + 127 -0.253790 11 C d 2 311 0.253790 26 C d 2 + + Vector 328 Occ=0.000000D+00 E= 2.172860D+00 Symmetry=a + MO Center= 6.6D-11, -3.1D-10, 5.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.671631 13 C s 328 0.671631 28 C s + 45 0.473301 4 C d 0 229 0.473301 19 C d 0 + 125 0.364858 11 C d 0 309 0.364858 26 C d 0 + 64 0.325655 6 C s 136 0.325524 12 C pz + 248 0.325655 21 C s 320 0.325524 27 C pz + + Vector 329 Occ=0.000000D+00 E= 2.194179D+00 Symmetry=a + MO Center= -1.1D-10, 3.0D-10, 3.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.566765 4 C s 220 1.566765 19 C s + 116 -1.529822 11 C s 300 -1.529822 26 C s + 64 0.962726 6 C s 248 0.962726 21 C s + 144 -0.921570 13 C s 328 -0.921570 28 C s + 120 -0.765722 11 C px 304 0.765722 26 C px + + Vector 330 Occ=0.000000D+00 E= 2.194643D+00 Symmetry=b + MO Center= 1.1D-10, -3.0D-10, 3.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -1.630504 11 C s 300 1.630504 26 C s + 36 1.596505 4 C s 220 -1.596505 19 C s + 120 -0.770367 11 C px 304 -0.770367 26 C px + 64 0.701046 6 C s 248 -0.701046 21 C s + 41 -0.674365 4 C py 225 -0.674365 19 C py + + Vector 331 Occ=0.000000D+00 E= 2.221959D+00 Symmetry=a + MO Center= 8.8D-12, 1.9D-11, -1.2D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.366209 13 C s 328 1.366209 28 C s + 116 -0.898260 11 C s 300 -0.898260 26 C s + 130 -0.822032 12 C s 314 -0.822032 27 C s + 36 0.664113 4 C s 220 0.664113 19 C s + 97 -0.579594 9 O s 281 -0.579594 24 O s + + Vector 332 Occ=0.000000D+00 E= 2.227313D+00 Symmetry=a + MO Center= -8.4D-11, 6.5D-11, 1.4D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.344164 6 C s 248 1.344164 21 C s + 36 -0.816275 4 C s 220 -0.816275 19 C s + 50 -0.785456 5 C s 234 -0.785456 20 C s + 17 -0.601951 2 O s 201 -0.601951 17 O s + 116 0.523667 11 C s 300 0.523667 26 C s + + Vector 333 Occ=0.000000D+00 E= 2.227600D+00 Symmetry=b + MO Center= 6.8D-11, -7.9D-11, -7.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.304164 13 C s 328 -1.304164 28 C s + 130 -0.774185 12 C s 314 0.774185 27 C s + 64 0.678887 6 C s 248 -0.678887 21 C s + 97 -0.593492 9 O s 281 0.593492 24 O s + 148 0.467250 13 C px 332 0.467250 28 C px + + Vector 334 Occ=0.000000D+00 E= 2.237380D+00 Symmetry=b + MO Center= 7.1D-12, -6.6D-12, 8.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.096357 4 C s 220 -1.096357 19 C s + 116 -0.898382 11 C s 300 0.898382 26 C s + 64 -0.737302 6 C s 248 0.737302 21 C s + 17 0.410568 2 O s 201 -0.410568 17 O s + 144 0.395075 13 C s 328 -0.395075 28 C s + + Vector 335 Occ=0.000000D+00 E= 2.266073D+00 Symmetry=b + MO Center= -3.0D-12, 9.5D-12, 4.6D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.558031 6 C s 248 -0.558031 21 C s + 36 -0.458865 4 C s 220 0.458865 19 C s + 144 0.432057 13 C s 328 -0.432057 28 C s + 55 -0.426730 5 C py 239 -0.426730 20 C py + 159 0.384523 14 H py 343 0.384523 29 H py + + Vector 336 Occ=0.000000D+00 E= 2.276793D+00 Symmetry=a + MO Center= 3.6D-12, -7.8D-12, -3.9D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.761441 13 C s 328 0.761441 28 C s + 135 -0.522313 12 C py 319 0.522313 27 C py + 36 -0.454696 4 C s 220 -0.454696 19 C s + 159 0.392865 14 H py 343 -0.392865 29 H py + 130 -0.389362 12 C s 314 -0.389362 27 C s + + Vector 337 Occ=0.000000D+00 E= 2.286693D+00 Symmetry=a + MO Center= -4.4D-11, 1.5D-11, 1.1D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.058663 5 C s 234 2.058663 20 C s + 64 -1.837309 6 C s 248 -1.837309 21 C s + 3 -1.064674 1 O s 187 -1.064674 16 O s + 55 0.871742 5 C py 239 -0.871742 20 C py + 54 -0.683988 5 C px 238 0.683988 20 C px + + Vector 338 Occ=0.000000D+00 E= 2.287281D+00 Symmetry=b + MO Center= 4.1D-11, -1.1D-11, -1.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.505113 5 C s 234 -1.505113 20 C s + 64 -1.472715 6 C s 248 1.472715 21 C s + 130 -1.425798 12 C s 314 1.425798 27 C s + 144 1.273558 13 C s 328 -1.273558 28 C s + 135 -0.969789 12 C py 319 -0.969789 27 C py + + Vector 339 Occ=0.000000D+00 E= 2.303505D+00 Symmetry=b + MO Center= 4.5D-12, 2.0D-13, -1.8D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.507430 5 C s 130 1.504589 12 C s + 234 -1.507430 20 C s 314 -1.504589 27 C s + 144 -1.466331 13 C s 328 1.466331 28 C s + 64 -1.399769 6 C s 248 1.399769 21 C s + 135 0.830574 12 C py 319 0.830574 27 C py + + Vector 340 Occ=0.000000D+00 E= 2.309206D+00 Symmetry=a + MO Center= -2.2D-12, -5.8D-12, -7.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 2.299950 12 C s 314 2.299950 27 C s + 144 -2.250081 13 C s 328 -2.250081 28 C s + 135 1.345303 12 C py 319 -1.345303 27 C py + 83 -1.011313 8 O s 267 -1.011313 23 O s + 50 -0.793037 5 C s 234 -0.793037 20 C s + + Vector 341 Occ=0.000000D+00 E= 2.349967D+00 Symmetry=b + MO Center= -9.6D-12, 1.1D-11, 4.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.816175 4 C s 220 -0.816175 19 C s + 116 -0.782980 11 C s 300 0.782980 26 C s + 50 0.706084 5 C s 234 -0.706084 20 C s + 120 -0.607286 11 C px 304 -0.607286 26 C px + 40 -0.593682 4 C px 224 -0.593682 19 C px + + Vector 342 Occ=0.000000D+00 E= 2.353564D+00 Symmetry=a + MO Center= 9.6D-12, -1.1D-11, 4.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.739410 4 C s 220 0.739410 19 C s + 50 0.681917 5 C s 234 0.681917 20 C s + 116 -0.610543 11 C s 300 -0.610543 26 C s + 120 -0.592215 11 C px 304 0.592215 26 C px + 40 -0.563199 4 C px 224 0.563199 19 C px + + Vector 343 Occ=0.000000D+00 E= 2.384409D+00 Symmetry=a + MO Center= 5.9D-12, 2.0D-11, -6.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.952331 12 C s 148 -0.954761 13 C px + 314 0.952331 27 C s 332 0.954761 28 C px + 144 -0.828139 13 C s 328 -0.828139 28 C s + 150 -0.562686 13 C pz 334 -0.562686 28 C pz + 97 0.462666 9 O s 281 0.462666 24 O s + + Vector 344 Occ=0.000000D+00 E= 2.386915D+00 Symmetry=b + MO Center= -5.9D-12, -2.0D-11, -4.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -0.952173 6 C s 248 0.952173 21 C s + 50 0.913857 5 C s 234 -0.913857 20 C s + 148 -0.907841 13 C px 332 -0.907841 28 C px + 130 0.803288 12 C s 314 -0.803288 27 C s + 144 -0.692161 13 C s 328 0.692161 28 C s + + Vector 345 Occ=0.000000D+00 E= 2.457253D+00 Symmetry=b + MO Center= -1.1D-11, 4.1D-11, 8.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.709301 4 C s 220 -1.709301 19 C s + 116 -1.677338 11 C s 300 1.677338 26 C s + 144 -1.129014 13 C s 328 1.129014 28 C s + 40 -0.933931 4 C px 224 -0.933931 19 C px + 64 0.860825 6 C s 248 -0.860825 21 C s + + Vector 346 Occ=0.000000D+00 E= 2.461300D+00 Symmetry=a + MO Center= 1.1D-11, -4.1D-11, 7.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -1.787863 11 C s 300 -1.787863 26 C s + 36 1.707414 4 C s 220 1.707414 19 C s + 64 1.160716 6 C s 248 1.160716 21 C s + 144 -0.936321 13 C s 328 -0.936321 28 C s + 40 -0.910282 4 C px 224 0.910282 19 C px + + Vector 347 Occ=0.000000D+00 E= 2.504036D+00 Symmetry=b + MO Center= 9.0D-12, 9.8D-12, -1.4D+00, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.132323 13 C s 328 -1.132323 28 C s + 130 -0.811540 12 C s 314 0.811540 27 C s + 97 -0.609404 9 O s 281 0.609404 24 O s + 64 0.552064 6 C s 248 -0.552064 21 C s + 96 0.464032 9 O s 280 -0.464032 24 O s + + Vector 348 Occ=0.000000D+00 E= 2.511091D+00 Symmetry=a + MO Center= -9.1D-12, -7.9D-12, -1.4D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.646552 13 C s 328 0.646552 28 C s + 130 -0.541724 12 C s 314 -0.541724 27 C s + 97 -0.455666 9 O s 281 -0.455666 24 O s + 96 0.430914 9 O s 280 0.430914 24 O s + 151 -0.333786 13 C d -2 335 -0.333786 28 C d -2 + + Vector 349 Occ=0.000000D+00 E= 2.518067D+00 Symmetry=b + MO Center= -1.2D-11, -9.3D-13, 1.3D+00, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.298601 6 C s 248 -1.298601 21 C s + 50 -1.043014 5 C s 234 1.043014 20 C s + 17 -0.686363 2 O s 201 0.686363 17 O s + 16 0.478306 2 O s 200 -0.478306 17 O s + 71 0.370661 6 C d -2 255 -0.370661 21 C d -2 + + Vector 350 Occ=0.000000D+00 E= 2.524685D+00 Symmetry=a + MO Center= 1.2D-11, -1.1D-12, 1.4D+00, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.081297 6 C s 248 1.081297 21 C s + 50 -0.915844 5 C s 234 -0.915844 20 C s + 17 -0.653083 2 O s 201 -0.653083 17 O s + 16 0.494608 2 O s 200 0.494608 17 O s + 71 0.381297 6 C d -2 255 0.381297 21 C d -2 + + Vector 351 Occ=0.000000D+00 E= 2.564666D+00 Symmetry=b + MO Center= -1.1D-11, 1.9D-11, 1.1D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.841717 4 C s 220 -0.841717 19 C s + 116 -0.790995 11 C s 300 0.790995 26 C s + 3 -0.546715 1 O s 187 0.546715 16 O s + 49 0.515282 5 C s 233 -0.515282 20 C s + 354 0.456638 31 H pz 384 -0.456638 37 H pz + + Vector 352 Occ=0.000000D+00 E= 2.566061D+00 Symmetry=a + MO Center= -8.4D-12, 3.7D-11, 1.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.733557 4 C s 220 1.733557 19 C s + 116 -1.714476 11 C s 300 -1.714476 26 C s + 40 -0.593840 4 C px 224 0.593840 19 C px + 120 -0.587548 11 C px 304 0.587548 26 C px + 46 -0.542589 4 C d 1 230 0.542589 19 C d 1 + + Vector 353 Occ=0.000000D+00 E= 2.569561D+00 Symmetry=b + MO Center= 1.0D-11, -5.1D-11, 2.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -1.582213 11 C s 300 1.582213 26 C s + 36 1.558925 4 C s 220 -1.558925 19 C s + 40 -0.541222 4 C px 224 -0.541222 19 C px + 120 -0.531214 11 C px 304 -0.531214 26 C px + 46 -0.477533 4 C d 1 230 -0.477533 19 C d 1 + + Vector 354 Occ=0.000000D+00 E= 2.572462D+00 Symmetry=a + MO Center= 7.0D-12, -4.9D-12, 1.3D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.609527 5 C s 234 0.609527 20 C s + 347 0.543737 30 H px 377 -0.543737 36 H px + 49 0.534284 5 C s 233 0.534284 20 C s + 3 -0.488973 1 O s 187 -0.488973 16 O s + 345 -0.447767 30 H s 375 -0.447767 36 H s + + Vector 355 Occ=0.000000D+00 E= 2.576913D+00 Symmetry=b + MO Center= 6.7D-12, 1.3D-11, -9.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.671015 12 C s 314 -0.671015 27 C s + 83 -0.595185 8 O s 267 0.595185 23 O s + 129 0.510704 12 C s 313 -0.510704 27 C s + 360 -0.415611 33 H s 390 0.415611 39 H s + 140 0.406621 12 C d 1 324 0.406621 27 C d 1 + + Vector 356 Occ=0.000000D+00 E= 2.584684D+00 Symmetry=a + MO Center= -5.1D-12, -1.2D-11, -1.1D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.820303 12 C s 314 0.820303 27 C s + 83 -0.562223 8 O s 267 -0.562223 23 O s + 129 0.510975 12 C s 313 0.510975 27 C s + 360 -0.453461 33 H s 390 -0.453461 39 H s + 140 0.428730 12 C d 1 324 -0.428730 27 C d 1 + + Vector 357 Occ=0.000000D+00 E= 2.594701D+00 Symmetry=b + MO Center= -1.3D-13, -5.4D-13, 8.1D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.490383 4 C s 220 -0.490383 19 C s + 116 -0.458055 11 C s 300 0.458055 26 C s + 183 -0.342494 15 Ca d 1 64 -0.330025 6 C s + 248 0.330025 21 C s 144 -0.309178 13 C s + 328 0.309178 28 C s 25 0.298584 2 O d -1 + + Vector 358 Occ=0.000000D+00 E= 2.605344D+00 Symmetry=a + MO Center= -1.2D-13, 1.6D-12, -1.5D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.405466 12 C s 314 0.405466 27 C s + 144 -0.373586 13 C s 328 -0.373586 28 C s + 50 -0.357564 5 C s 234 -0.357564 20 C s + 64 0.343039 6 C s 248 0.343039 21 C s + 106 0.334466 9 O d 0 290 0.334466 24 O d 0 + + Vector 359 Occ=0.000000D+00 E= 2.627041D+00 Symmetry=b + MO Center= 5.7D-13, -1.1D-12, -2.7D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 172 -0.541204 15 Ca px 50 0.493865 5 C s + 234 -0.493865 20 C s 130 -0.331259 12 C s + 314 0.331259 27 C s 144 0.312091 13 C s + 328 -0.312091 28 C s 106 -0.300976 9 O d 0 + 290 0.300976 24 O d 0 55 0.263638 5 C py + + Vector 360 Occ=0.000000D+00 E= 2.636083D+00 Symmetry=a + MO Center= -3.9D-13, -4.9D-13, -5.9D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.321709 9 O d 0 290 0.321709 24 O d 0 + 164 -0.302157 15 Ca s 25 0.300306 2 O d -1 + 209 -0.300306 17 O d -1 180 -0.291349 15 Ca d -2 + 350 0.259674 31 H s 380 0.259674 37 H s + 354 -0.250710 31 H pz 384 -0.250710 37 H pz + + Vector 361 Occ=0.000000D+00 E= 2.654179D+00 Symmetry=a + MO Center= 6.4D-13, 8.0D-13, 2.1D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.513298 5 C s 234 0.513298 20 C s + 359 0.357503 32 H pz 389 0.357503 38 H pz + 130 0.324083 12 C s 314 0.324083 27 C s + 107 0.317270 9 O d 1 291 -0.317270 24 O d 1 + 374 -0.282411 35 H pz 404 -0.282411 41 H pz + + Vector 362 Occ=0.000000D+00 E= 2.662595D+00 Symmetry=b + MO Center= 2.6D-12, 3.3D-12, -9.5D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -0.538240 11 C s 300 0.538240 26 C s + 36 0.527358 4 C s 220 -0.527358 19 C s + 107 0.455662 9 O d 1 291 0.455662 24 O d 1 + 130 0.387700 12 C s 314 -0.387700 27 C s + 135 0.359034 12 C py 150 -0.357445 13 C pz + + Vector 363 Occ=0.000000D+00 E= 2.668120D+00 Symmetry=a + MO Center= -6.2D-12, -4.7D-12, -4.0D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.695864 11 C s 300 0.695864 26 C s + 36 -0.606545 4 C s 220 -0.606545 19 C s + 107 -0.417021 9 O d 1 291 0.417021 24 O d 1 + 55 0.357970 5 C py 239 -0.357970 20 C py + 40 0.355908 4 C px 224 -0.355908 19 C px + + Vector 364 Occ=0.000000D+00 E= 2.672470D+00 Symmetry=b + MO Center= 3.0D-12, 6.6D-13, 7.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.508994 5 C s 234 -0.508994 20 C s + 130 0.429809 12 C s 314 -0.429809 27 C s + 70 0.388766 6 C pz 254 -0.388766 21 C pz + 183 -0.381452 15 Ca d 1 359 0.359832 32 H pz + 389 -0.359832 38 H pz 356 -0.329271 32 H s + + Vector 365 Occ=0.000000D+00 E= 2.686606D+00 Symmetry=a + MO Center= -3.4D-12, 5.9D-12, 2.4D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.336744 12 C s 314 0.336744 27 C s + 64 -0.314968 6 C s 248 -0.314968 21 C s + 184 0.300017 15 Ca d 2 11 0.292608 1 O d -1 + 195 -0.292608 16 O d -1 91 0.279949 8 O d -1 + 275 -0.279949 23 O d -1 10 -0.263468 1 O d -2 + + Vector 366 Occ=0.000000D+00 E= 2.703399D+00 Symmetry=b + MO Center= 3.4D-12, -6.1D-12, 3.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.729809 6 C s 248 -0.729809 21 C s + 172 -0.530099 15 Ca px 50 -0.386423 5 C s + 234 0.386423 20 C s 173 -0.360982 15 Ca py + 68 -0.346783 6 C px 252 -0.346783 21 C px + 11 -0.303844 1 O d -1 130 -0.303693 12 C s + + Vector 367 Occ=0.000000D+00 E= 2.741128D+00 Symmetry=b + MO Center= -5.2D-12, 3.6D-11, -1.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.336088 12 C d -1 322 0.336088 27 C d -1 + 91 0.308440 8 O d -1 275 0.308440 23 O d -1 + 365 -0.287345 34 H s 395 0.287345 40 H s + 350 -0.246912 31 H s 380 0.246912 37 H s + 136 -0.244036 12 C pz 320 0.244036 27 C pz + + Vector 368 Occ=0.000000D+00 E= 2.744894D+00 Symmetry=a + MO Center= 5.2D-12, -3.6D-11, -2.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.372595 12 C d -1 322 -0.372595 27 C d -1 + 365 -0.323449 34 H s 395 -0.323449 40 H s + 64 0.314649 6 C s 248 0.314649 21 C s + 136 -0.272886 12 C pz 320 -0.272886 27 C pz + 91 0.259052 8 O d -1 275 -0.259052 23 O d -1 + + Vector 369 Occ=0.000000D+00 E= 2.775419D+00 Symmetry=a + MO Center= 4.1D-11, 8.1D-11, -7.9D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 0.354251 12 C pz 320 0.354251 27 C pz + 94 -0.310547 8 O d 2 278 -0.310547 23 O d 2 + 144 -0.281100 13 C s 328 -0.281100 28 C s + 153 0.262790 13 C d 0 337 0.262790 28 C d 0 + 134 -0.258053 12 C px 318 0.258053 27 C px + + Vector 370 Occ=0.000000D+00 E= 2.776643D+00 Symmetry=b + MO Center= -4.2D-11, -7.7D-11, -1.2D+00, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 0.449907 12 C pz 320 -0.449907 27 C pz + 138 -0.334341 12 C d -1 322 -0.334341 27 C d -1 + 134 -0.321174 12 C px 318 -0.321174 27 C px + 365 0.320603 34 H s 395 -0.320603 40 H s + 153 0.307481 13 C d 0 337 -0.307481 28 C d 0 + + Vector 371 Occ=0.000000D+00 E= 2.791198D+00 Symmetry=b + MO Center= -2.5D-11, 9.5D-12, 1.2D+00, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.487347 5 C pz 240 -0.487347 20 C pz + 58 -0.373445 5 C d -1 242 -0.373445 20 C d -1 + 12 -0.359039 1 O d 0 196 0.359039 16 O d 0 + 350 -0.340562 31 H s 380 0.340562 37 H s + 116 0.318726 11 C s 300 -0.318726 26 C s + + Vector 372 Occ=0.000000D+00 E= 2.794775D+00 Symmetry=a + MO Center= 2.6D-11, -1.3D-11, 9.7D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.518798 5 C pz 240 0.518798 20 C pz + 58 -0.401111 5 C d -1 242 0.401111 20 C d -1 + 116 0.395950 11 C s 300 0.395950 26 C s + 12 -0.371731 1 O d 0 196 -0.371731 16 O d 0 + 350 -0.369213 31 H s 380 -0.369213 37 H s + + Vector 373 Occ=0.000000D+00 E= 2.815913D+00 Symmetry=a + MO Center= -2.2D-11, 3.6D-11, 2.1D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324213 1 O s 92 -0.322752 8 O d 0 + 187 0.324213 16 O s 276 -0.322752 23 O d 0 + 136 -0.282430 12 C pz 320 -0.282430 27 C pz + 58 -0.271973 5 C d -1 242 0.271973 20 C d -1 + 12 -0.268617 1 O d 0 196 -0.268617 16 O d 0 + + Vector 374 Occ=0.000000D+00 E= 2.818456D+00 Symmetry=b + MO Center= 2.3D-11, -3.5D-11, 5.9D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.435857 1 O s 187 -0.435857 16 O s + 64 0.330202 6 C s 248 -0.330202 21 C s + 355 -0.327646 32 H s 385 0.327646 38 H s + 359 0.303272 32 H pz 389 -0.303272 38 H pz + 92 -0.290768 8 O d 0 276 0.290768 23 O d 0 + + Vector 375 Occ=0.000000D+00 E= 2.832465D+00 Symmetry=b + MO Center= 5.8D-13, 4.4D-12, -8.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 154 0.515545 13 C d 1 338 0.515545 28 C d 1 + 370 -0.509174 35 H s 400 0.509174 41 H s + 374 -0.471102 35 H pz 404 0.471102 41 H pz + 144 0.405988 13 C s 328 -0.405988 28 C s + 148 0.335019 13 C px 332 0.335019 28 C px + + Vector 376 Occ=0.000000D+00 E= 2.842675D+00 Symmetry=a + MO Center= -1.3D-12, -5.4D-12, -1.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 154 0.476281 13 C d 1 338 -0.476281 28 C d 1 + 370 -0.454038 35 H s 400 -0.454038 41 H s + 355 0.436569 32 H s 385 0.436569 38 H s + 374 -0.434281 35 H pz 404 -0.434281 41 H pz + 359 -0.400048 32 H pz 389 -0.400048 38 H pz + + Vector 377 Occ=0.000000D+00 E= 2.852711D+00 Symmetry=a + MO Center= -3.4D-12, 5.9D-12, -8.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.416380 15 Ca d 2 154 0.378205 13 C d 1 + 338 -0.378205 28 C d 1 370 -0.362398 35 H s + 400 -0.362398 41 H s 355 -0.344871 32 H s + 385 -0.344871 38 H s 374 -0.336636 35 H pz + 404 -0.336636 41 H pz 345 0.303695 30 H s + + Vector 378 Occ=0.000000D+00 E= 2.862324D+00 Symmetry=b + MO Center= 2.9D-12, -5.3D-12, 3.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.367771 5 C d 2 245 -0.367771 20 C d 2 + 355 0.368924 32 H s 385 -0.368924 38 H s + 359 -0.348042 32 H pz 389 0.348042 38 H pz + 345 -0.324944 30 H s 375 0.324944 36 H s + 74 -0.314690 6 C d 1 258 -0.314690 21 C d 1 + + Vector 379 Occ=0.000000D+00 E= 2.876540D+00 Symmetry=a + MO Center= -3.3D-11, 1.1D-10, 7.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 -0.372744 12 C d -1 322 0.372744 27 C d -1 + 59 0.350298 5 C d 0 243 0.350298 20 C d 0 + 360 -0.285505 33 H s 390 -0.285505 39 H s + 350 -0.278141 31 H s 380 -0.278141 37 H s + 365 0.269501 34 H s 395 0.269501 40 H s + + Vector 380 Occ=0.000000D+00 E= 2.877689D+00 Symmetry=b + MO Center= 3.3D-11, -1.1D-10, 7.6D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 0.347710 5 C d 0 243 -0.347710 20 C d 0 + 138 -0.340132 12 C d -1 322 -0.340132 27 C d -1 + 360 -0.304939 33 H s 390 0.304939 39 H s + 350 -0.256521 31 H s 380 0.256521 37 H s + 137 0.247740 12 C d -2 321 -0.247740 27 C d -2 + + Vector 381 Occ=0.000000D+00 E= 2.902331D+00 Symmetry=b + MO Center= -2.1D-10, 9.0D-10, -7.8D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.358844 12 C d -1 322 0.358844 27 C d -1 + 59 0.271704 5 C d 0 243 -0.271704 20 C d 0 + 365 -0.269338 34 H s 395 0.269338 40 H s + 136 -0.263454 12 C pz 320 0.263454 27 C pz + 11 0.259892 1 O d -1 195 0.259892 16 O d -1 + + Vector 382 Occ=0.000000D+00 E= 2.902502D+00 Symmetry=a + MO Center= 2.1D-10, -9.0D-10, -2.2D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.341770 12 C d -1 322 -0.341770 27 C d -1 + 11 0.282607 1 O d -1 195 -0.282607 16 O d -1 + 59 0.269205 5 C d 0 243 0.269205 20 C d 0 + 360 0.256446 33 H s 390 0.256446 39 H s + 350 -0.254052 31 H s 365 -0.254263 34 H s + + Vector 383 Occ=0.000000D+00 E= 2.986999D+00 Symmetry=b + MO Center= -6.7D-11, 3.1D-10, -4.3D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 -0.722389 8 O s 267 0.722389 23 O s + 3 0.677387 1 O s 187 -0.677387 16 O s + 50 -0.392631 5 C s 234 0.392631 20 C s + 130 0.380082 12 C s 314 -0.380082 27 C s + 172 0.375330 15 Ca px 7 0.347342 1 O px + + Vector 384 Occ=0.000000D+00 E= 2.987481D+00 Symmetry=a + MO Center= 6.7D-11, -3.1D-10, -8.0D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.708330 1 O s 83 -0.709704 8 O s + 187 0.708330 16 O s 267 -0.709704 23 O s + 130 0.554612 12 C s 314 0.554612 27 C s + 50 -0.431712 5 C s 234 -0.431712 20 C s + 88 0.397096 8 O py 272 -0.397096 23 O py + + Vector 385 Occ=0.000000D+00 E= 3.059786D+00 Symmetry=b + MO Center= 1.8D-10, 8.9D-11, -1.1D+00, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.829977 13 C s 328 -0.829977 28 C s + 105 -0.493751 9 O d -1 289 -0.493751 24 O d -1 + 130 -0.470209 12 C s 314 0.470209 27 C s + 64 -0.407635 6 C s 248 0.407635 21 C s + 148 0.389630 13 C px 332 0.389630 28 C px + + Vector 386 Occ=0.000000D+00 E= 3.060139D+00 Symmetry=a + MO Center= -1.8D-10, -8.7D-11, -1.2D+00, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.884593 13 C s 328 0.884593 28 C s + 130 -0.562432 12 C s 314 -0.562432 27 C s + 105 -0.492459 9 O d -1 289 0.492459 24 O d -1 + 148 0.419226 13 C px 332 -0.419226 28 C px + 64 0.366578 6 C s 248 0.366578 21 C s + + Vector 387 Occ=0.000000D+00 E= 3.066207D+00 Symmetry=b + MO Center= -3.2D-11, -1.3D-11, 8.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.810821 6 C s 248 -0.810821 21 C s + 50 -0.538791 5 C s 234 0.538791 20 C s + 144 0.441167 13 C s 328 -0.441167 28 C s + 3 0.370808 1 O s 187 -0.370808 16 O s + 27 0.344675 2 O d 1 211 0.344675 17 O d 1 + + Vector 388 Occ=0.000000D+00 E= 3.067894D+00 Symmetry=a + MO Center= 3.3D-11, 1.1D-11, 9.1D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.798054 6 C s 248 0.798054 21 C s + 50 -0.468883 5 C s 234 -0.468883 20 C s + 144 -0.396394 13 C s 328 -0.396394 28 C s + 27 0.363251 2 O d 1 211 -0.363251 17 O d 1 + 26 -0.338093 2 O d 0 210 -0.338093 17 O d 0 + + Vector 389 Occ=0.000000D+00 E= 3.149633D+00 Symmetry=b + MO Center= -5.6D-11, 3.8D-10, -2.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.845597 8 O s 267 -0.845597 23 O s + 3 0.679045 1 O s 187 -0.679045 16 O s + 144 -0.486392 13 C s 328 0.486392 28 C s + 93 -0.450551 8 O d 1 277 -0.450551 23 O d 1 + 64 -0.394636 6 C s 248 0.394636 21 C s + + Vector 390 Occ=0.000000D+00 E= 3.150041D+00 Symmetry=a + MO Center= 5.6D-11, -3.8D-10, -1.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.852579 8 O s 267 0.852579 23 O s + 3 0.708794 1 O s 187 0.708794 16 O s + 93 -0.448720 8 O d 1 277 0.448720 23 O d 1 + 88 -0.341662 8 O py 272 0.341662 23 O py + 144 -0.339211 13 C s 328 -0.339211 28 C s + + Vector 391 Occ=0.000000D+00 E= 3.183612D+00 Symmetry=a + MO Center= -2.0D-11, 3.8D-11, 1.2D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -0.612621 6 C s 248 -0.612621 21 C s + 3 0.599239 1 O s 187 0.599239 16 O s + 83 -0.486335 8 O s 267 -0.486335 23 O s + 50 0.461764 5 C s 234 0.461764 20 C s + 144 0.452227 13 C s 328 0.452227 28 C s + + Vector 392 Occ=0.000000D+00 E= 3.185572D+00 Symmetry=b + MO Center= 2.0D-11, -3.8D-11, 2.2D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.636861 1 O s 187 -0.636861 16 O s + 64 -0.630435 6 C s 248 0.630435 21 C s + 144 0.461568 13 C s 328 -0.461568 28 C s + 50 0.434643 5 C s 234 -0.434643 20 C s + 83 -0.387995 8 O s 267 0.387995 23 O s + + Vector 393 Occ=0.000000D+00 E= 3.244103D+00 Symmetry=a + MO Center= -9.5D-13, 1.2D-11, -1.9D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.353897 5 C s 234 0.353897 20 C s + 155 -0.314863 13 C d 2 339 -0.314863 28 C d 2 + 108 -0.293890 9 O d 2 130 0.295093 12 C s + 292 -0.293890 24 O d 2 314 0.295093 27 C s + 83 -0.282688 8 O s 267 -0.282688 23 O s + + Vector 394 Occ=0.000000D+00 E= 3.247770D+00 Symmetry=b + MO Center= 1.0D-12, -1.2D-11, -1.9D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.326846 5 C s 234 -0.326846 20 C s + 155 -0.313131 13 C d 2 339 0.313131 28 C d 2 + 28 -0.271882 2 O d 2 212 0.271882 17 O d 2 + 108 -0.269160 9 O d 2 292 0.269160 24 O d 2 + 130 0.257450 12 C s 314 -0.257450 27 C s + + Vector 395 Occ=0.000000D+00 E= 3.289818D+00 Symmetry=a + MO Center= -2.9D-10, 7.6D-10, 1.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.447333 1 O d 2 198 0.447333 16 O d 2 + 8 0.439400 1 O py 192 -0.439400 16 O py + 87 -0.427410 8 O px 271 0.427410 23 O px + 144 -0.354206 13 C s 328 -0.354206 28 C s + 90 0.346991 8 O d -2 274 0.346991 23 O d -2 + + Vector 396 Occ=0.000000D+00 E= 3.290029D+00 Symmetry=b + MO Center= 2.9D-10, -7.6D-10, 1.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.446997 1 O d 2 198 -0.446997 16 O d 2 + 8 0.443771 1 O py 192 0.443771 16 O py + 87 -0.401885 8 O px 271 -0.401885 23 O px + 64 -0.341344 6 C s 90 0.343043 8 O d -2 + 248 0.341344 21 C s 274 -0.343043 23 O d -2 + + Vector 397 Occ=0.000000D+00 E= 3.298657D+00 Symmetry=b + MO Center= -9.8D-12, 2.5D-11, 9.7D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.295990 1 O s 187 -0.295990 16 O s + 83 -0.289665 8 O s 267 0.289665 23 O s + 127 -0.269267 11 C d 2 311 0.269267 26 C d 2 + 10 0.266941 1 O d -2 194 -0.266941 16 O d -2 + 108 -0.227908 9 O d 2 120 -0.227872 11 C px + + Vector 398 Occ=0.000000D+00 E= 3.302886D+00 Symmetry=a + MO Center= 9.6D-12, -2.5D-11, 1.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.310733 1 O s 187 0.310733 16 O s + 10 0.265167 1 O d -2 127 -0.265560 11 C d 2 + 194 0.265167 16 O d -2 311 -0.265560 26 C d 2 + 83 -0.237867 8 O s 267 -0.237867 23 O s + 155 -0.228629 13 C d 2 339 -0.228629 28 C d 2 + + Vector 399 Occ=0.000000D+00 E= 3.441630D+00 Symmetry=a + MO Center= -5.5D-11, 2.1D-10, -2.3D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.726636 4 C py 225 -0.726636 19 C py + 8 0.613319 1 O py 192 -0.613319 16 O py + 121 -0.569918 11 C py 305 0.569918 26 C py + 87 0.508945 8 O px 271 -0.508945 23 O px + 144 0.492363 13 C s 328 0.492363 28 C s + + Vector 400 Occ=0.000000D+00 E= 3.442438D+00 Symmetry=b + MO Center= 5.5D-11, -2.1D-10, -1.7D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.720973 4 C py 225 0.720973 19 C py + 8 0.598317 1 O py 192 0.598317 16 O py + 121 -0.581060 11 C py 305 -0.581060 26 C py + 87 0.502113 8 O px 271 0.502113 23 O px + 83 0.431629 8 O s 267 -0.431629 23 O s + + Vector 401 Occ=0.000000D+00 E= 3.553020D+00 Symmetry=a + MO Center= 4.9D-12, 2.1D-12, -7.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.327014 9 O s 281 1.327014 24 O s + 144 -0.928315 13 C s 328 -0.928315 28 C s + 17 0.904719 2 O s 201 0.904719 17 O s + 102 -0.785865 9 O py 286 0.785865 24 O py + 64 -0.607224 6 C s 248 -0.607224 21 C s + + Vector 402 Occ=0.000000D+00 E= 3.564781D+00 Symmetry=b + MO Center= -4.3D-12, -1.5D-12, -1.4D+00, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.592675 9 O s 281 -1.592675 24 O s + 144 -1.278087 13 C s 328 1.278087 28 C s + 102 -0.965171 9 O py 286 -0.965171 24 O py + 130 0.701531 12 C s 314 -0.701531 27 C s + 143 -0.632965 13 C s 327 0.632965 28 C s + + Vector 403 Occ=0.000000D+00 E= 3.581842D+00 Symmetry=b + MO Center= -2.1D-11, -7.1D-12, 1.2D+00, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.682439 2 O s 201 -1.682439 17 O s + 64 -1.525187 6 C s 248 1.525187 21 C s + 21 0.939814 2 O px 205 0.939814 17 O px + 68 0.811639 6 C px 252 0.811639 21 C px + 50 0.783727 5 C s 234 -0.783727 20 C s + + Vector 404 Occ=0.000000D+00 E= 3.584695D+00 Symmetry=a + MO Center= 2.1D-11, 6.3D-12, 4.4D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.432857 2 O s 201 1.432857 17 O s + 64 -1.101427 6 C s 248 -1.101427 21 C s + 97 -1.006279 9 O s 281 -1.006279 24 O s + 144 0.779018 13 C s 328 0.779018 28 C s + 21 0.766618 2 O px 205 -0.766618 17 O px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.01402945 + + moments of inertia (a.u.) + ------------------ + 6525.577892601666 0.000000002407 -0.000000000000 + 0.000000002407 5356.946566380955 0.000000000000 + -0.000000000000 0.000000000000 7595.689783189078 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -88.000000 -88.000000 176.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 0.573872 0.286936 0.286936 0.000000 + + 2 2 0 0 -98.220362 -959.172947 -959.172947 1820.125532 + 2 1 1 0 -3.302761 -9.132800 -9.132800 14.962839 + 2 1 0 1 -0.000000 -0.000000 -0.000000 -0.000000 + 2 0 2 0 -81.431456 -1265.389027 -1265.389027 2449.346598 + 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 + 2 0 0 2 -99.024247 -667.571186 -667.571186 1236.118126 + + + Task times cpu: 916.7s wall: 964.3s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 27 67 + current total bytes 0 0 + maximum total bytes 22416568 71258968 + maximum total K-bytes 22417 71259 + maximum total M-bytes 23 72 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 916.8s wall: 964.4s From eb744ccf36c780c48ab78f01ee83a022a85374de Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 18 Jan 2023 16:34:22 -0800 Subject: [PATCH 143/392] use dftd3 method to address zero small denominators --- src/nwdft/xc/xc_vdw_util.F | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/src/nwdft/xc/xc_vdw_util.F b/src/nwdft/xc/xc_vdw_util.F index 7c6443e03d..29f76bc1d4 100644 --- a/src/nwdft/xc/xc_vdw_util.F +++ b/src/nwdft/xc/xc_vdw_util.F @@ -42,6 +42,7 @@ C> double precision cnj !< [Input] \f$\mathrm{CN}^B(R)\f$ double precision top,bottom,dist,c6_ref double precision cna,cnb + double precision c6_mem,dist_save integer i,j double precision eps parameter (eps=1d-90) @@ -49,6 +50,8 @@ c c6cn=0.0d0 top=0.0d0 bottom=0.0d0 + c6_mem=-1.d+99 + dist_save=1.0d99 do i=1,maxcn(iat) do j=1,maxcn(jat) c6_ref=c6ab(iat,jat,i,j,1) @@ -56,6 +59,10 @@ c cna=c6ab(iat,jat,i,j,2) cnb=c6ab(iat,jat,i,j,3) dist=(cna-cni)**2+(cnb-cnj)**2 + if (dist.lt.dist_save) then + dist_save=dist + c6_mem=c6_ref + endif top=top+dexp(k3*dist)*c6_ref bottom=bottom+dexp(k3*dist) endif @@ -65,8 +72,7 @@ c if (bottom.gt.eps) then c6cn=top/bottom else - c6cn=0.0d0 - call errquit(' c6cn returning zero ',0,0) + c6cn=c6_mem endif return end From b30d353f4ee06e4606bc608955f68b5384bc3d45 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 18 Jan 2023 22:35:29 -0800 Subject: [PATCH 144/392] retry wget --- src/libext/openblas/build_openblas.sh | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index c37bf3b168..174a049bd0 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -8,8 +8,16 @@ if [ -f OpenBLAS-${VERSION}.tar.gz ]; then echo "using existing" OpenBLAS-${VERSION}.tar.gz else rm -rf OpenBLAS* - curl -L https://github.com/xianyi/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz + tries=1 ; until [ "$tries" -ge 6 ] ; do + if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi + curl -L https://github.com/xianyi/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz ; + # check tar.gz integrity + gzip -t OpenBLAS-${VERSION}.tar.gz >& /dev/null + if [ $? -eq 0 ]; then break ; fi + tries=$((tries+1)) ; done fi +gzip -t OpenBLAS-${VERSION}.tar.gz >& /dev/null +if [ $? -ne 0 ]; then echo "openBLAS tarball not ready"; rm -f OpenBLAS-${VERSION}.tar.gz; exit 1 ; fi tar xzf OpenBLAS-${VERSION}.tar.gz ln -sf OpenBLAS-${VERSION} OpenBLAS cd OpenBLAS From 422811066e0c803a58ccfd4c22d1274009c5dcc9 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 19 Jan 2023 18:50:02 -0800 Subject: [PATCH 145/392] replace egrep with grep to keep fedora happy --- src/config/makefile.h | 72 +++++++++++++++++++++---------------------- 1 file changed, 36 insertions(+), 36 deletions(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index 291a6512db..23b66394c9 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -1093,7 +1093,7 @@ ifeq ($(TARGET),MACX) ifeq ($(FC),g77) #g77, only decent one form Fink http://fink.sf.net #gcc version 3.4 20031015 (experimental) - _G77V33= $(shell g77 -v 2>&1|egrep spec|head -n 1|awk ' /3.3/ {print "Y"}') + _G77V33= $(shell g77 -v 2>&1|grep spec|head -n 1|awk ' /3.3/ {print "Y"}') FDEBUG= -O1 -g FOPTIONS = -fno-second-underscore -fno-globals -Wno-globals FOPTIMIZE = -O3 -fno-inline-functions -funroll-loops @@ -1130,7 +1130,7 @@ ifeq ($(TARGET),MACX) GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-) ifdef GNUMAJOR - GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24) + GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC_MINOR | cut -c24) GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 ] && echo true) GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 ] && echo true) GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true) @@ -1248,8 +1248,8 @@ ifeq ($(TARGET),MACX) ifeq ($(FC),xlf) LDOPTIONS = -Wl,-multiply_defined -Wl,warning else -# _GCC4= $(shell gcc -v 2>&1|egrep spec|head -n 1|awk ' / 3./ {print "N";exit}; / 2./ {print "N";exit};{print "Y"}') - _GCC4= $(shell $(CC) -dM -E - < /dev/null | egrep __VERS | cut -c22|awk ' /3/ {print "N";exit}; /2/ {print "N";exit};{print "Y"}') +# _GCC4= $(shell gcc -v 2>&1|grep spec|head -n 1|awk ' / 3./ {print "N";exit}; / 2./ {print "N";exit};{print "Y"}') + _GCC4= $(shell $(CC) -dM -E - < /dev/null | grep __VERS | cut -c22|awk ' /3/ {print "N";exit}; /2/ {print "N";exit};{print "Y"}') ifeq ($(_GCC4),Y) # EXTRA_LIBS += else @@ -1341,7 +1341,7 @@ ifeq ($(TARGET),MACX64) GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-) ifneq ($(strip $(GNUMAJOR)),) - GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24) + GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC_MINOR | cut -c24) GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true) GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true) GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true) @@ -1415,11 +1415,11 @@ ifeq ($(TARGET),MACX64) ifeq ($(FC),ifort) - _IFCV11= $(shell ifort -logo 2>&1|egrep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 11) {print "Y";exit}}') - _IFCV12= $(shell ifort -logo 2>&1|egrep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 12) {print "Y";exit}}') - _IFCV14= $(shell ifort -logo 2>&1|egrep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 14) {print "Y";exit}}') - _IFCV15ORNEWER=$(shell ifort -logo 2>&1|egrep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}') - _IFCV17=$(shell ifort -logo 2>&1|egrep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 17) {print "Y";exit}}') + _IFCV11= $(shell ifort -logo 2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 11) {print "Y";exit}}') + _IFCV12= $(shell ifort -logo 2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 12) {print "Y";exit}}') + _IFCV14= $(shell ifort -logo 2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 14) {print "Y";exit}}') + _IFCV15ORNEWER=$(shell ifort -logo 2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}') + _IFCV17=$(shell ifort -logo 2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 17) {print "Y";exit}}') DEFINES += -DIFCV8 -DIFCLINUX ifdef USE_I4FLAGS @@ -1582,7 +1582,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN)) GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-) ifdef GNUMAJOR - GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24) + GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __VERS | cut -c24) GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 ] && echo true) GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 ] && echo true) GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true) @@ -1631,7 +1631,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN)) _CPU = $(shell uname -m ) ifeq ($(FC),g77) - _G77V33= $(shell g77 -v 2>&1|egrep spec|head -n 1|awk ' /3.3/ {print "Y"}') + _G77V33= $(shell g77 -v 2>&1|grep spec|head -n 1|awk ' /3.3/ {print "Y"}') FOPTIONS += -fno-second-underscore FOPTIONS += -fno-f90 -ffixed-line-length-72 -ffixed-form FOPTIMIZE += -O2 -malign-double -finline-functions @@ -1657,7 +1657,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN)) _CPU=i786 else ifeq ($(_CPU),i686) - _GOTSSE2= $(shell cat /proc/cpuinfo | egrep sse2 | tail -n 1 | awk ' /sse2/ {print "Y"}') + _GOTSSE2= $(shell cat /proc/cpuinfo | grep sse2 | tail -n 1 | awk ' /sse2/ {print "Y"}') ifeq ($(_GOTSSE2),Y) _CPU=i786 endif @@ -1738,7 +1738,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN)) ifdef USE_DEBUG FOPTIONS += -g endif - _IFCV7= $(shell ifort -v 2>&1|egrep "Version "|head -n 1|awk '/7./ {print "Y"; exit}') + _IFCV7= $(shell ifort -v 2>&1|grep "Version "|head -n 1|awk '/7./ {print "Y"; exit}') ifneq ($(_IFCV7),Y) DEFINES+= -DIFCV8 ifeq ($(FC),ifc) @@ -2200,7 +2200,7 @@ ifneq ($(TARGET),LINUX) else GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-) ifdef GNUMAJOR - GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24) + GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC_MINOR | cut -c24) GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 ] && echo true) GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 ] && echo true) endif @@ -2292,9 +2292,9 @@ ifneq ($(TARGET),LINUX) endif ifeq ($(FC),ifort) - _IFCV9= $(shell ifort -v 2>&1|egrep "Version "|head -n 1|awk '/9./ {print "Y"}; /10./ {print "Y"; exit}') - _IFCV81= $(shell ifort -v 2>&1|egrep "Version "|head -n 1|awk ' /8.1/ {print "Y";exit}; /9./ {print "Y"; exit}; /10./ {print "Y"; exit}') - _IFCV8= $(shell ifort -v 2>&1|egrep "Version "|head -n 1|awk ' /8./ {print "Y";exit}; /9./ {print "Y"; exit}; /10./ {print "Y"; exit}') + _IFCV9= $(shell ifort -v 2>&1|grep "Version "|head -n 1|awk '/9./ {print "Y"}; /10./ {print "Y"; exit}') + _IFCV81= $(shell ifort -v 2>&1|grep "Version "|head -n 1|awk ' /8.1/ {print "Y";exit}; /9./ {print "Y"; exit}; /10./ {print "Y"; exit}') + _IFCV8= $(shell ifort -v 2>&1|grep "Version "|head -n 1|awk ' /8./ {print "Y";exit}; /9./ {print "Y"; exit}; /10./ {print "Y"; exit}') ifeq ($(_IFCV8),Y) DEFINES+= -DIFCV8 @@ -2303,7 +2303,7 @@ ifneq ($(TARGET),LINUX) ifeq ($(_IFCV81),Y) DEFINES+= -DIFCV81 endif - ITANIUMNO = $(shell cat /proc/cpuinfo | egrep family | head -n 1 2>&1 | awk ' /Itanium 2/ { print "-tpp2"; exit };/Itanium/ { print "-tpp1"}') + ITANIUMNO = $(shell cat /proc/cpuinfo | grep family | head -n 1 2>&1 | awk ' /Itanium 2/ { print "-tpp2"; exit };/Itanium/ { print "-tpp1"}') FOPTIONS += -auto -w -ftz $(ITANIUMNO) ifdef USE_GPROF FOPTIONS += -qp @@ -2398,20 +2398,20 @@ ifneq ($(TARGET),LINUX) # support for traditional Intel(R) Fortran compiler ifeq ($(_FC),ifort) ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1) - _GOTSSE3= $(shell cat /proc/cpuinfo | egrep sse3 | tail -n 1 | awk ' /sse3/ {print "Y"}') - _GOTSSE42= $(shell cat /proc/cpuinfo | egrep sse4_2 | tail -n 1 | awk ' /sse4_2/ {print "Y"}') - _GOTAVX= $(shell cat /proc/cpuinfo | egrep avx | tail -n 1 | awk ' /avx/ {print "Y"}') - _GOTAVX2= $(shell cat /proc/cpuinfo | egrep fma | tail -n 1 | awk ' /fma/ {print "Y"}') - _GOTAVX512F= $(shell cat /proc/cpuinfo | egrep avx512f | tail -n 1 | awk ' /avx512f/ {print "Y"}') + _GOTSSE3= $(shell cat /proc/cpuinfo | grep sse3 | tail -n 1 | awk ' /sse3/ {print "Y"}') + _GOTSSE42= $(shell cat /proc/cpuinfo | grep sse4_2 | tail -n 1 | awk ' /sse4_2/ {print "Y"}') + _GOTAVX= $(shell cat /proc/cpuinfo | grep avx | tail -n 1 | awk ' /avx/ {print "Y"}') + _GOTAVX2= $(shell cat /proc/cpuinfo | grep fma | tail -n 1 | awk ' /fma/ {print "Y"}') + _GOTAVX512F= $(shell cat /proc/cpuinfo | grep avx512f | tail -n 1 | awk ' /avx512f/ {print "Y"}') endif _IFCE = $(shell ifort -V 2>&1 |head -1 |awk ' /64/ {print "Y";exit};') - _IFCV7= $(shell ifort -v 2>&1|egrep "Version "|head -n 1|awk ' /7./ {print "Y";exit}') - _IFCV11= $(shell ifort -logo 2>&1|egrep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 11) {print "Y";exit}}') - _IFCV12= $(shell ifort -logo 2>&1|egrep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 12) {print "Y";exit}}') - _IFCV14= $(shell ifort -logo 2>&1|egrep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 14) {print "Y";exit}}') - _IFCV15ORNEWER=$(shell ifort -logo 2>&1|egrep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}') - _IFCV17=$(shell ifort -logo 2>&1|egrep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 17) {print "Y";exit}}') - _IFCV18=$(shell ifort -logo 2>&1|egrep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 18) {print "Y";exit}}') + _IFCV7= $(shell ifort -v 2>&1|grep "Version "|head -n 1|awk ' /7./ {print "Y";exit}') + _IFCV11= $(shell ifort -logo 2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 11) {print "Y";exit}}') + _IFCV12= $(shell ifort -logo 2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 12) {print "Y";exit}}') + _IFCV14= $(shell ifort -logo 2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 14) {print "Y";exit}}') + _IFCV15ORNEWER=$(shell ifort -logo 2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}') + _IFCV17=$(shell ifort -logo 2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 17) {print "Y";exit}}') + _IFCV18=$(shell ifort -logo 2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 18) {print "Y";exit}}') # Intel EM64T is required ifneq ($(_IFCE),Y) @@ -2607,7 +2607,7 @@ ifneq ($(TARGET),LINUX) endif ifeq ($(_CC),icc) - ICCV15ORNEWER=$(shell icc -V 2>&1|egrep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}') + ICCV15ORNEWER=$(shell icc -V 2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}') ifdef USE_KNL COPTIONS += -xMIC-AVX512 -ftz DEFINES+= -DINTEL_64ALIGN @@ -3668,7 +3668,7 @@ ifdef BUILD_PLUMED LD_LIBRARY_PATH := $(NWCHEM_TOP)/src/libext/lib:$(LD_LIBRARY_PATH) DEFINES += -DUSE_PLUMED PLUMED_HOME=$(NWCHEM_TOP)/src/libext - PLUMED_DYNAMIC_LIBS=$(shell test -x $(NWCHEM_TOP)/src/libext/bin/plumed && $(NWCHEM_TOP)/src/libext/bin/plumed info --configuration|egrep DYNAMIC_LIBS| cut -c 14-) + PLUMED_DYNAMIC_LIBS=$(shell test -x $(NWCHEM_TOP)/src/libext/bin/plumed && $(NWCHEM_TOP)/src/libext/bin/plumed info --configuration|grep DYNAMIC_LIBS| cut -c 14-) PLUMED_HASMPI = $(shell test -x $(NWCHEM_TOP)/src/libext/bin/plumed && $(NWCHEM_TOP)/src/libext/bin/plumed info --configuration|grep program_can_run_mpi|cut -c 21-21) endif ifdef USE_PLUMED @@ -3682,8 +3682,8 @@ ifdef USE_PLUMED $(info Please add to your PATH the directory where the plumed command is found ) $(info ) endif - PLUMED_HOME = $(shell plumed info --configuration|egrep prefix=|head -1|cut -c 8-) - PLUMED_DYNAMIC_LIBS = $(shell plumed info --configuration|egrep DYNAMIC_LIBS| cut -c 14-) + PLUMED_HOME = $(shell plumed info --configuration|grep prefix=|head -1|cut -c 8-) + PLUMED_DYNAMIC_LIBS = $(shell plumed info --configuration|grep DYNAMIC_LIBS| cut -c 14-) PLUMED_HASMPI = $(plumed info --configuration|grep program_can_run_mpi|cut -c 21-21) #PLUMED_LOAD= /home/edo/tahoma/apps/plumed262.intel20u2/lib/libplumed.a -ldl -lstdc++ -lfftw3 -lz -ldl -llapack -lblas -rdynamic -Wl,-Bsymbolic -fopenmp ifndef PLUMED_DYNAMIC_LIBS @@ -4027,7 +4027,7 @@ ifndef FLINT ifdef TCE_CUDA ifdef USE_TTLG - CUDA_VERS_GE8=$(shell nvcc --version|egrep rel| awk '/release 9/ {print "Y";exit}; /release 8/ {print "Y";exit};{print "N"}') + CUDA_VERS_GE8=$(shell nvcc --version|grep rel| awk '/release 9/ {print "Y";exit}; /release 8/ {print "Y";exit};{print "N"}') ifeq ($(CUDA_VERS_GE8),N) CUDA_FLAGS = -O3 -Xcompiler -std=c++11 -DNOHTIME -Xptxas --warn-on-spills $(CUDA_ARCH) else From e6c4e5ae0dfa86a3ca543ca723e1ecaa52f0dce7 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 20 Jan 2023 00:08:02 -0800 Subject: [PATCH 146/392] fix stray \ grep warning --- src/tools/guess-mpidefs | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/tools/guess-mpidefs b/src/tools/guess-mpidefs index c8b6f559b4..473806b32c 100755 --- a/src/tools/guess-mpidefs +++ b/src/tools/guess-mpidefs @@ -71,7 +71,7 @@ function get_mpi_include () fi outlist="" for word in ${inlist} ; do - len=`echo "${word}" | grep -o "^\-I" | wc -c` + len=`echo "${word}" | grep -o "^-I" 2>/dev/null | wc -c` if [ ${len} -ge 3 ] ; then outlist="${outlist} ${word}" fi @@ -112,7 +112,7 @@ function get_mpi_link () fi outlist="" for word in ${inlist} ; do - len=`echo "${word}" | grep -o "^\-L" | wc -c` + len=`echo "${word}" | grep -o "^-L" | wc -c` if [ ${len} -ge 3 ] ; then outlist="${outlist} ${word}" fi @@ -153,7 +153,7 @@ function get_mpi_lib () fi outlist="" for word in ${inlist} ; do - len=`echo "${word}" | grep -o "^\-l" | wc -c` + len=`echo "${word}" | grep -o "^-l" | wc -c` if [ ${len} -ge 3 ] ; then outlist="${outlist} ${word}" fi From dc8ddbdd03f72d0e898bb98dbf472821676c8b2c Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 20 Jan 2023 12:33:13 -0800 Subject: [PATCH 147/392] retry wget --- src/libext/scalapack/build_scalapa.sh | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh index 3b980da4f5..692bbdef5f 100755 --- a/src/libext/scalapack/build_scalapa.sh +++ b/src/libext/scalapack/build_scalapa.sh @@ -110,7 +110,13 @@ if [[ -f "scalapack-$COMMIT.tar.gz" ]]; then else echo "downloading" "scalapack-$COMMIT.tar.gz" rm -f scalapack-$COMMIT.tar.gz - curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/$COMMIT.tar.gz -o scalapack-$COMMIT.tar.gz + tries=1 ; until [ "$tries" -ge 6 ] ; do + if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no. $tries ; fi + curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/$COMMIT.tar.gz -o scalapack-$COMMIT.tar.gz + # check tar.gz integrity + gzip -t scalapack-$COMMIT.tar.gz >& /dev/null + if [ $? -eq 0 ]; then break ; fi + tries=$((tries+1)) ; done fi tar xzf scalapack-$COMMIT.tar.gz ln -sf scalapack-$COMMIT scalapack From ceeecfa6234a20f0ea2625a5c24d68907bfd90a0 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 20 Jan 2023 17:29:50 -0800 Subject: [PATCH 148/392] NO_NWPWXC_VDW3A=1 triggers nwpwxc_vdw3a_stub.F instead of downloading dftd3 https://github.com/nwchemgit/nwchem/issues/723 --- src/nwpw/nwpwlib/nwpwxc/GNUmakefile | 16 +++++++++--- src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh | 7 ++++++ src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a_stub.F | 28 +++++++++++++++++++++ 3 files changed, 48 insertions(+), 3 deletions(-) create mode 100644 src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a_stub.F diff --git a/src/nwpw/nwpwlib/nwpwxc/GNUmakefile b/src/nwpw/nwpwlib/nwpwxc/GNUmakefile index b887b9278c..6281ab145c 100644 --- a/src/nwpw/nwpwlib/nwpwxc/GNUmakefile +++ b/src/nwpw/nwpwlib/nwpwxc/GNUmakefile @@ -13,18 +13,26 @@ nwpwxc_c_vs98.o nwpwxc_c_lsda.o nwpwxc_c_vwn1.o \ nwpwxc_c_vwn1_rpa.o nwpwxc_c_vwn2.o nwpwxc_c_vwn3.o nwpwxc_c_vwn4.o \ nwpwxc_c_vwn5.o nwpwxc_c_op.o \ - nwpwxc_cs00.o nwpwxc_vdw3a.o nwpwxc_vdw3b.o nwpwxc_vdw3c.o \ + nwpwxc_cs00.o nwpwxc_vdw3b.o nwpwxc_vdw3c.o \ nwpwxcP_xc_b97.o nwpwxc_x_b97.o nwpwxc_c_b97.o nwpwxc_xc_kt1.o \ nwpwxc_c_spbe.o nwpwxc_x_ssbD_1.o nwpwxc_c_perdew81.o \ nwpwxc_c_perdew86.o nwpwxc_x_pw91.o nwpwxc_x_pw6.o nwpwxc_x_b86b.o \ nwpwxc_x_scan.o nwpwxc_c_scan.o +ifdef NO_NWPWXC_VDW3A + OBJ_OPTIMIZE += nwpwxc_vdw3a_stub.o +else + OBJ_OPTIMIZE += nwpwxc_vdw3a.o +endif OBJ = nwpwxc_block.o nwpwxc_add.o nwpwxc_query.o nwpwxc_nwchem.o \ nwpwxc_vdw3d.o LIBRARY = libnwpwlib.a - USES_BLAS = nwpwxc_vdw3a.F nwpwxc_vdw3c.F nwpwxc_eval.F nwpwxc_c_vwn_a.fh + USES_BLAS = nwpwxc_vdw3c.F nwpwxc_eval.F nwpwxc_c_vwn_a.fh +ifndef NO_NWPWXC_VDW3A + USES_BLAS += nwpwxc_vdw3a.F +endif HEADERS = nwpwxc.fh nwpwxc_param.fh @@ -32,7 +40,9 @@ include ../../../config/makefile.h include ../../../config/makelib.h +ifndef NO_NWPWXC_VDW3A nwpwxc_vdw3a.F: - ./build_dftd3a.sh + ./build_dftd3a.sh +endif diff --git a/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh b/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh index 24cc967b75..3d20760ad2 100755 --- a/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh +++ b/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh @@ -34,6 +34,11 @@ if [[ ! -x "$(command -v patch)" ]]; then fi } +if [[ ! -z "${NO_NWPWXC_VDW3A}" ]]; then + rm -f nwpwxc_vdw3a.F + echo ' removed nwpwxc_vdw3a.F source' + exit 0 +fi check_patch rm -f dftd3.f nwpwxc_vdw3a.F export PATH=`pwd`:$PATH @@ -67,6 +72,8 @@ else fi if [[ ! -f "$TGZ" ]]; then echo "download failed" + echo "if internet connectivity is missing" + echo "set NO_NWPWXC_VDW3A=1" exit 1 fi tar xzf dftd3.tgz dftd3.f diff --git a/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a_stub.F b/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a_stub.F new file mode 100644 index 0000000000..d622b10f02 --- /dev/null +++ b/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a_stub.F @@ -0,0 +1,28 @@ + subroutine nwpwxc_vdw3_dftd3() + call errquit(' dft-d3 functionality missing',0,0) + end subroutine +#if 0 + subroutine nwpwxc_printoptions + end subroutine nwpwxc_printoptions + subroutine nwpwxc_setfuncpar(func,version,TZ,s6,rs6,s18,rs18,alp) + end subroutine nwpwxc_setfuncpar + subroutine nwpwxc_rdpar(dtmp,version,s6,s18,rs6,rs18,alp) + end subroutine nwpwxc_rdpar + subroutine nwpwxc_edisp(max_elem,maxc,n,xyz,iz,c6ab,mxc, + end subroutine nwpwxc_edisp + subroutine nwpwxc_adisp(max_elem,maxc,n,xyz,iz,c6ab,mxc, + end subroutine nwpwxc_adisp +c subroutine nwpwxc_gdisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,rcov, + subroutine nwpwxc_gdisp(max_elem,maxc,n,xyz,iz,c6ab,mxc, + end subroutine nwpwxc_gdisp + subroutine nwpwxc_get_dC6_dCNij(maxc,max_elem,c6ab,mxci,mxcj, + end subroutine nwpwxc_get_dC6_dCNij + subroutine nwpwxc_getc6(maxc,max_elem,c6ab,mxc,iat,jat,nci,ncj,c6) + end subroutine nwpwxc_getc6 + subroutine nwpwxc_ncoord(natoms,rcov,iz,xyz,cn,cn_thr) + end subroutine nwpwxc_ncoord + subroutine nwpwxc_loadc6(fname,maxc,max_elem,c6ab,maxci) + end subroutine nwpwxc_loadc6 + subroutine nwpwxc_limit(iat,jat,iadr,jadr) + end subroutine nwpwxc_limit +#endif From 21a9372b96d6ad4dce44c9192d45f4a63a6a2ef8 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 20 Jan 2023 16:41:08 -0800 Subject: [PATCH 149/392] fix setuptools vulnerability --- .github/workflows/lint_python.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/lint_python.yml b/.github/workflows/lint_python.yml index d987d531ca..0310260ad1 100644 --- a/.github/workflows/lint_python.yml +++ b/.github/workflows/lint_python.yml @@ -20,6 +20,7 @@ jobs: - run: pip install bandit black codespell flake8 flake8-2020 flake8-bugbear flake8-comprehensions isort mypy pytest pyupgrade safety - run: python -m pip install --upgrade requests + - run: python -m pip install 'setuptools>=65.5.1' - run: bandit --recursive --skip B101,B110,B306,B307,B311,B605,B607 . - run: black --check . || true - run: codespell --count From 542e7776d55fac68d41a47e6544375eb4d5b1eec Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 21 Jan 2023 12:16:52 -0800 Subject: [PATCH 150/392] LIBXC_MODDIR location of libxc f90 modules eg. fedora /usr/lib64/gfortran/modules --- src/nwdft/libxc/GNUmakefile | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/nwdft/libxc/GNUmakefile b/src/nwdft/libxc/GNUmakefile index b40903ee3a..7408c3b118 100644 --- a/src/nwdft/libxc/GNUmakefile +++ b/src/nwdft/libxc/GNUmakefile @@ -21,6 +21,9 @@ LIB_DEFINES += -DXC_MAJOR_VERSION=$(shell grep XC_MAJOR_VERSION $(LIBXC_INCLUDE) LIB_DEFINES += -DLIBXC_NP_SIZE=$(shell ./libxc_findsizenp.sh $(LIBXC_INCLUDE)) LIB_INCLUDES += -I$(LIBXC_INCLUDE) endif +ifdef LIBXC_MODDIR +LIB_INCLUDES += -I$(LIBXC_MODDIR) +endif LIB_INCLUDES += -I. From 222f9a0aad2d77432772424cdd2b675c50a778cf Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 31 Jan 2023 17:46:42 -0800 Subject: [PATCH 151/392] disable mirroring with mp2:tuhfreplicated=f --- src/mp2_grad/mp2_grad_doit.F | 2 +- src/mp2_grad/mp2_make_tuhf.F | 54 ++++++++++++++++++++++-------------- 2 files changed, 34 insertions(+), 22 deletions(-) diff --git a/src/mp2_grad/mp2_grad_doit.F b/src/mp2_grad/mp2_grad_doit.F index 429592b83d..7e8d8242ca 100644 --- a/src/mp2_grad/mp2_grad_doit.F +++ b/src/mp2_grad/mp2_grad_doit.F @@ -333,7 +333,7 @@ c end if call pstat_on(ps_maket) - call mp2_make_tuhf(nbf,noa_lo,noa_hi,nva_lo,nva_hi, + call mp2_make_tuhf(rtdb,nbf,noa_lo,noa_hi,nva_lo,nva_hi, $ sym_lo_oa,sym_hi_oa,sym_lo_va,sym_hi_va,num_oa,num_va, $ nob_lo,nob_hi,nvb_lo,nvb_hi,sym_lo_ob,sym_hi_ob, $ sym_lo_vb,sym_hi_vb,num_ob,num_vb,oseg_lo,oseg_hi, diff --git a/src/mp2_grad/mp2_make_tuhf.F b/src/mp2_grad/mp2_make_tuhf.F index eac9057921..f27a4d8274 100644 --- a/src/mp2_grad/mp2_make_tuhf.F +++ b/src/mp2_grad/mp2_make_tuhf.F @@ -1,4 +1,4 @@ - subroutine mp2_make_tuhf(nbf,noa_lo,noa_hi,nva_lo,nva_hi, + subroutine mp2_make_tuhf(rtdb,nbf,noa_lo,noa_hi,nva_lo,nva_hi, $ sym_lo_oa,sym_hi_oa,sym_lo_va,sym_hi_va,num_oa,num_va, $ nob_lo,nob_hi,nvb_lo,nvb_hi, sym_lo_ob,sym_hi_ob, $ sym_lo_vb,sym_hi_vb,num_ob,num_vb, @@ -16,6 +16,7 @@ #include "rtdb.fh" #include "eaf.fh" #include "util.fh" + integer rtdb character*8 task integer nbf,i integer noa_lo,noa_hi,nva_lo,nva_hi @@ -51,7 +52,7 @@ 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 + logical util_mirrmat,tuhfreplicated external util_mirrmat c integer l_ia_uv, k_ia_uv, l_tmp, k_tmp, l_ia_jb, k_ia_jb @@ -86,24 +87,35 @@ 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, + if (.not.rtdb_get(rtdb, 'mp2:tuhfreplicated', mt_log, 1, + T tuhfreplicated)) tuhfreplicated=.true. + if(tuhfreplicated) then + do_mirra=util_mirrmat(1,g_t_a,g_ta_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 + do_mirrb=util_mirrmat(1,g_t_b,g_tb_mirr, + D .false., .true.) + else + do_mirra=.false. + do_mirrb=.false. + endif + if(do_mirra.and.do_mirrb) then + if(ga_nodeid().eq.0) + w write(6,*) 'mp2_make_tuhf mirroring' + do_mirr=.true. + g_ta_org=g_t_a + g_tb_org=g_t_b + g_t_a=g_ta_mirr + g_t_b=g_tb_mirr + else + if(do_mirra) then + if(.not.ga_destroy(g_ta_mirr))call errquit( + $ 'could not destroy mirrt_a handle',1, GA_ERR) + write(6,10) ga_nodeid(),'destroyed g_ta_mirr',g_ta_mirr + 10 format(i5,a,i5) + endif + g_ta_org=0 + g_tb_org=0 + endif tunitptra=1 tunitptrb=1 do i=oseg_lo,oseg_hi @@ -295,9 +307,9 @@ c c if(do_mirr) then if(.not.ga_destroy(g_t_b))call errquit( - $ 'could not destroy t_b handle',1, GA_ERR) + $ 'could not destroy mirr t_b handle',1, GA_ERR) if(.not.ga_destroy(g_t_a))call errquit( - $ 'could not destroy t_a handle',1, GA_ERR) + $ 'could not destroy mirr t_a handle',1, GA_ERR) g_t_a=g_ta_org g_t_b=g_tb_org endif From b556e5f29524728cfb661c55fdee6ec412695f5d Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 1 Feb 2023 12:55:52 -0800 Subject: [PATCH 152/392] check memory for mirroring --- src/mp2_grad/mp2_make_tuhf.F | 25 +++++++++++++++++------- src/util/util_mirror.F | 38 ++++++++++++++++++++++++++++++++++++ 2 files changed, 56 insertions(+), 7 deletions(-) diff --git a/src/mp2_grad/mp2_make_tuhf.F b/src/mp2_grad/mp2_make_tuhf.F index f27a4d8274..0d1729c4fa 100644 --- a/src/mp2_grad/mp2_make_tuhf.F +++ b/src/mp2_grad/mp2_make_tuhf.F @@ -54,6 +54,8 @@ c integer g_ta_mirr,g_tb_mirr,g_ta_org,g_tb_org logical util_mirrmat,tuhfreplicated external util_mirrmat + integer util_mirrmem,mem_mirr + external util_mirrmem c integer l_ia_uv, k_ia_uv, l_tmp, k_tmp, l_ia_jb, k_ia_jb double precision ddot @@ -89,14 +91,23 @@ c $ call errquit('could not alloc ga for T_b',1, GA_ERR) if (.not.rtdb_get(rtdb, 'mp2:tuhfreplicated', mt_log, 1, T tuhfreplicated)) tuhfreplicated=.true. + do_mirra=.false. + do_mirrb=.false. if(tuhfreplicated) then - do_mirra=util_mirrmat(1,g_t_a,g_ta_mirr, - D .false., .true.) - do_mirrb=util_mirrmat(1,g_t_b,g_tb_mirr, - D .false., .true.) - else - do_mirra=.false. - do_mirrb=.false. + mem_mirr= + M util_mirrmem(1,g_t_a)+ + M util_mirrmem(1,g_t_b) + if(ga_nodeid().eq.0) then + write(6,14) ' needed by mirroring: ', mem_mirr + write(6,14) ' ga_memory_avail() : ', ga_memory_avail() + endif + 14 format(a,i10,' bytes') + if(ga_memory_avail().gt. mem_mirr) then + do_mirra=util_mirrmat(1,g_t_a,g_ta_mirr, + D .false., .true.) + do_mirrb=util_mirrmat(1,g_t_b,g_tb_mirr, + D .false., .true.) + endif endif if(do_mirra.and.do_mirrb) then if(ga_nodeid().eq.0) diff --git a/src/util/util_mirror.F b/src/util/util_mirror.F index ab08217e61..5577c5eefc 100644 --- a/src/util/util_mirror.F +++ b/src/util/util_mirror.F @@ -136,3 +136,41 @@ c call util_mirrstop(g_densdis) return end + integer function util_mirrmem(nmat,g_a) + implicit none +#include "global.fh" +#include "mafdecls.fh" + integer g_a(*) + integer nmat +c + integer ppn + integer nbytes,i,imat + integer maxdim + parameter(maxdim=10) + integer type, dims(maxdim),ndim + util_mirrmem=0 + call util_getppn(ppn) + do imat=1,nmat + call nga_inquire(g_a(imat), type, ndim, dims) + if(ndim.gt.maxdim) call errquit( + Q ' mirrmem: increase maxdim to ',ndim,0) +#if 1 + if(ga_nodeid().eq.0) then + write(0,123) ga_nodeid(), ' ndim ',ndim,' dims ', + D (dims(i),i=1,ndim) + endif + 123 format(I2,A,I2,A,3I4) +#endif + nbytes=1 + do i=1,ndim + nbytes=nbytes*dims(i) + enddo + nbytes=ma_sizeof(mt_dbl,1,mt_byte)*nbytes + util_mirrmem=util_mirrmem+nbytes + enddo + if(ga_nnodes().ne.1) then +c divide by ppn & round it by 30% + util_mirrmem=(util_mirrmem*130)/(ppn*100) + endif + return + end From b164a38584fb06de59bc58d202f4f2617b586bdb Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 2 Feb 2023 16:57:54 -0800 Subject: [PATCH 153/392] fix undefined --- src/mp2_grad/mp2_make_tuhf.F | 1 + 1 file changed, 1 insertion(+) diff --git a/src/mp2_grad/mp2_make_tuhf.F b/src/mp2_grad/mp2_make_tuhf.F index 0d1729c4fa..b16c559d7f 100644 --- a/src/mp2_grad/mp2_make_tuhf.F +++ b/src/mp2_grad/mp2_make_tuhf.F @@ -91,6 +91,7 @@ c $ call errquit('could not alloc ga for T_b',1, GA_ERR) if (.not.rtdb_get(rtdb, 'mp2:tuhfreplicated', mt_log, 1, T tuhfreplicated)) tuhfreplicated=.true. + do_mirr=.false. do_mirra=.false. do_mirrb=.false. if(tuhfreplicated) then From 98062a351a6839bab4aad5fb782a0f59faf41921 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 2 Feb 2023 18:35:46 -0800 Subject: [PATCH 154/392] debug ga_destroy failure --- src/mp2_grad/mp2_make_tuhf.F | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/src/mp2_grad/mp2_make_tuhf.F b/src/mp2_grad/mp2_make_tuhf.F index b16c559d7f..f1247158f3 100644 --- a/src/mp2_grad/mp2_make_tuhf.F +++ b/src/mp2_grad/mp2_make_tuhf.F @@ -326,8 +326,12 @@ c 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_b))then + if(ga_nodeid().eq.0) call ga_summarize(1) + call ga_sync() + call errquit( + $ 'could not destroy t_b handle',1, GA_ERR) + endif if(.not.ga_destroy(g_t_a))call errquit( $ 'could not destroy t_a handle',1, GA_ERR) c From 3d77028c25bfda9662a37d6ef860525f0bd8cfdd Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 2 Feb 2023 19:16:36 -0800 Subject: [PATCH 155/392] mirroring no longer default --- src/mp2_grad/mp2_make_tuhf.F | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/mp2_grad/mp2_make_tuhf.F b/src/mp2_grad/mp2_make_tuhf.F index f1247158f3..6c6413e4b7 100644 --- a/src/mp2_grad/mp2_make_tuhf.F +++ b/src/mp2_grad/mp2_make_tuhf.F @@ -90,7 +90,7 @@ c if(.not.ga_create(mt_dbl,nob*nvb,nva,'T_b',(nob*nvb),0,g_t_b)) $ call errquit('could not alloc ga for T_b',1, GA_ERR) if (.not.rtdb_get(rtdb, 'mp2:tuhfreplicated', mt_log, 1, - T tuhfreplicated)) tuhfreplicated=.true. + T tuhfreplicated)) tuhfreplicated=.false. do_mirr=.false. do_mirra=.false. do_mirrb=.false. @@ -108,6 +108,9 @@ c D .false., .true.) do_mirrb=util_mirrmat(1,g_t_b,g_tb_mirr, D .false., .true.) + else + if(ga_nodeid().eq.0) + W write(6,*) ' insuff. memory for mirroring ' endif endif if(do_mirra.and.do_mirrb) then From 060830826736e63efacc0bbbb595aabdd5664e74 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 2 Feb 2023 18:08:57 -0800 Subject: [PATCH 156/392] fix undefiened --- src/nwdft/lr_tddft/tddft_prod_v.F | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/nwdft/lr_tddft/tddft_prod_v.F b/src/nwdft/lr_tddft/tddft_prod_v.F index 124c3c3c17..bb6588f6bd 100644 --- a/src/nwdft/lr_tddft/tddft_prod_v.F +++ b/src/nwdft/lr_tddft/tddft_prod_v.F @@ -58,7 +58,6 @@ c character*4 targetsym ! Symmetry of target excited state double precision cwall ! Wall timings double precision ccpu ! CPU timings - double precision dcpu ! CPU timings integer algorithm ! =1 multiple fock build; =2: conventional integer mult ! Ground state spin multiplicity integer l_irs(2),k_irs(2)! Irreps @@ -116,6 +115,8 @@ c double precision, allocatable, dimension(:,:) :: eye integer iwhich c nodezero=(ga_nodeid().eq.0) + ccpu=0d0 + cwall=0d0 cjb c call ga_print(g_movecs(1)) c From a0911106648cffb61b3fe7ab5c8214a0005f2632 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 2 Feb 2023 18:06:44 -0800 Subject: [PATCH 157/392] redefined nstates if tddft_iguess has decreased nroots --- src/qmd/qmd_driver.F | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/src/qmd/qmd_driver.F b/src/qmd/qmd_driver.F index ba457b3c5d..f7ee698773 100644 --- a/src/qmd/qmd_driver.F +++ b/src/qmd/qmd_driver.F @@ -381,6 +381,17 @@ c $ nroots,ipol,nmo,nocc, $ dbl_mb(k_en),g_vecs) esys=dbl_mb(k_en+state-1) +c check nroots vs nstates (tddft might have changed nroots) +c get number of TDDFT roots calculated + if (.not.rtdb_get(rtdb,'tddft:nroots',mt_int,1,nroots)) + & call errquit(pname//'failed to get nroots ',0,RTDB_ERR) + if (nroots.lt.(nstates-1)) then +c call errquit(pname//'nroots<(nstates-1) ',0,RTDB_ERR) + if(ga_nodeid().eq.0) write(luout,124) nstates,nroots + 124 format(9x,'Number of states decreased from ',i8,' to ',i8) + nstates=nroots + endif + c calculate couplings call qmd_coup(rtdb,geom,geom_p,ipol,nstates,dt_nucl,nmo, $ nocc,g_vecs,g_vecs_p,dbl_mb(k_coup), From b80cc23ce642dc312c689646124ffe68bce85a3a Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 2 Feb 2023 18:05:53 -0800 Subject: [PATCH 158/392] always print roots decrease --- src/nwdft/lr_tddft/tddft_iguess.F | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwdft/lr_tddft/tddft_iguess.F b/src/nwdft/lr_tddft/tddft_iguess.F index a820dbc6a0..2b0d85e745 100644 --- a/src/nwdft/lr_tddft/tddft_iguess.F +++ b/src/nwdft/lr_tddft/tddft_iguess.F @@ -371,7 +371,7 @@ c else if (lewin) then if (nroots.gt.newin) nroots = newin else if (nroots.gt.nov(1)+nov(2)) then - if (nodezero.and.util_print('initial guess',print_default)) + if (nodezero.and.util_print('initial guess',print_low)) 1 write(LuOut,9040) nroots,nov(1)+nov(2) nroots=nov(1)+nov(2) if (.not.rtdb_put(rtdb,'tddft:nroots',mt_int,1,nroots)) From c0a37c8dd2182c9021d97a8a5c70fdd5c2ebe1b6 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sun, 5 Feb 2023 14:55:26 -0800 Subject: [PATCH 159/392] update --- QA/tests/hi_zora_sf/hi_zora_sf.nw | 5 +- QA/tests/hi_zora_sf/hi_zora_sf.out | 652 ++++++++++++++--------------- 2 files changed, 323 insertions(+), 334 deletions(-) diff --git a/QA/tests/hi_zora_sf/hi_zora_sf.nw b/QA/tests/hi_zora_sf/hi_zora_sf.nw index 8a8b871c13..5aa0bbb61f 100644 --- a/QA/tests/hi_zora_sf/hi_zora_sf.nw +++ b/QA/tests/hi_zora_sf/hi_zora_sf.nw @@ -11,12 +11,11 @@ basis spherical end set dft:no_prune T -set dft:job_grid_acc 1d-20 set dft:tol_rho 1d-30 dft - grid xfine - grid lebedev H 350 18 I 350 18 + grid huge + tolerances acccoul 15 xc b3lyp end diff --git a/QA/tests/hi_zora_sf/hi_zora_sf.out b/QA/tests/hi_zora_sf/hi_zora_sf.out index 66a7b7e3af..734edfb963 100644 --- a/QA/tests/hi_zora_sf/hi_zora_sf.out +++ b/QA/tests/hi_zora_sf/hi_zora_sf.out @@ -1,6 +1,5 @@ - argument 1 = /Users/edo/nwchem/nwchem/QA/tests/hi_zora_sf/hi_zora_sf.nw - NWChem w/ OpenMP: maximum threads = 1 - + argument 1 = /home/edo/park/nwchem.git/QA/tests/hi_zora_sf/hi_zora_sf.nw + ============================== echo of input deck ============================== @@ -17,12 +16,11 @@ basis spherical end set dft:no_prune T -set dft:job_grid_acc 1d-20 set dft:tol_rho 1d-30 dft - grid xfine - grid lebedev H 350 18 I 350 18 + grid huge + tolerances acccoul 15 xc b3lyp end @@ -37,26 +35,26 @@ task dft - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -72,21 +70,21 @@ task dft Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Sat Oct 22 18:01:17 2022 + hostname = lagrange + program = /home/edo/actions-runner/_work/nwchem/nwchem/.cachedir/binaries/LINUX64/nwchem_x86_64_all-python-xtb_intel_ifx + date = Sun Feb 5 14:48:23 2023 - compiled = Sat_Oct_22_17:54:05_2022 - source = /Users/edo/nwchem/nwchem - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-4191-g39d87d64de + compiled = Sun_Feb_05_00:21:00_2023 + source = /home/edo/actions-runner/_work/nwchem/nwchem + nwchem branch = 7.2.0 + nwchem revision = N/A ga revision = 5.8.0 use scalapack = T - input = /Users/edo/nwchem/nwchem/QA/tests/hi_zora_sf/hi_zora_sf.nw + input = /home/edo/park/nwchem.git/QA/tests/hi_zora_sf/hi_zora_sf.nw prefix = hi_zora_sf. data base = ./hi_zora_sf.db status = startup - nproc = 3 + nproc = 1 time left = -1s @@ -94,51 +92,51 @@ task dft Memory information ------------------ - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 142397592 doubles = 1086.4 Mbytes + stack = 142397593 doubles = 1086.4 Mbytes + global = 81370055 doubles = 620.8 Mbytes (distinct from heap & stack) + total = 366165240 doubles = 2793.6 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) ORDER OF PRIMARY AXIS IS BEING SET TO 4 C4V symmetry detected - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 H 1.0000 0.00000000 0.00000000 -1.60505974 2 I 53.0000 0.00000000 0.00000000 0.03028415 - + Atomic Mass ----------- - + H 1.007825 I 126.900400 - + Effective nuclear repulsion energy (a.u.) 17.1501507227 @@ -147,27 +145,27 @@ task dft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C4v Group number 18 Group order 8 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + XYZ format geometry ------------------- 2 geometry H 0.00000000 0.00000000 -1.60505974 I 0.00000000 0.00000000 0.03028415 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -180,6 +178,11 @@ task dft + warning:::::::::::::: from_nwchemrc + NWCHEM_BASIS_LIBRARY set to: < + /usr/local/Cellar/nwchem/6.8.1/share/nwchem/libraries/> + but file does not exist ! + using compiled in library Summary of "ao basis" -> "" (spherical) @@ -189,24 +192,24 @@ task dft * DZVP (DFT Orbital) on all atoms - + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 5.09991780E+01 0.009661 + 1 S 5.09991780E+01 0.009660 1 S 7.48321810E+00 0.073729 1 S 1.77746760E+00 0.295858 1 S 5.19329500E-01 0.715905 - + 2 S 1.54110000E-01 1.000000 - + I (Iodine) ---------- Exponent Coefficients @@ -217,55 +220,55 @@ task dft 1 S 2.63840810E+03 -0.216294 1 S 8.58774400E+02 -0.462395 1 S 2.96302520E+02 -0.384842 - + 2 S 5.61837220E+02 0.114228 2 S 6.90401460E+01 -0.632291 2 S 2.99806350E+01 -0.442018 - + 3 S 5.48696840E+01 -0.270799 3 S 9.99545850E+00 0.842647 3 S 4.58886780E+00 0.309166 - + 4 S 9.12082560E+00 -0.341022 4 S 2.11967870E+00 0.810065 4 S 9.70892500E-01 0.396754 - + 5 S 1.58799650E+00 0.262971 5 S 2.95335600E-01 -0.751041 - + 6 S 1.16401600E-01 1.000000 - + 7 P 4.08945540E+03 -0.007237 7 P 9.67033590E+02 -0.055839 7 P 3.09442130E+02 -0.234024 7 P 1.12458860E+02 -0.504702 7 P 4.31185900E+01 -0.365963 - + 8 P 1.64646200E+02 -0.025233 8 P 2.07365830E+01 0.494419 8 P 8.15583040E+00 0.574146 - - 9 P 3.71048720E+00 0.429996 + + 9 P 3.71048720E+00 0.429995 9 P 1.62499900E+00 0.526237 9 P 7.14621600E-01 0.123406 - + 10 P 4.62819300E-01 0.353725 10 P 1.86431200E-01 0.535583 - + 11 P 7.14835000E-02 1.000000 - + 12 D 4.17503240E+02 -0.012725 12 D 1.23614830E+02 -0.091521 12 D 4.57790390E+01 -0.307099 12 D 1.83916630E+01 -0.499640 12 D 7.42179320E+00 -0.308307 - - 13 D 6.27385860E+00 -0.259301 - 13 D 2.35941460E+00 -0.565077 + + 13 D 6.27385860E+00 -0.259300 + 13 D 2.35941460E+00 -0.565076 13 D 8.37796600E-01 -0.352369 - + 14 D 2.44000000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -288,17 +291,15 @@ task dft Symmetry analysis of basis -------------------------- - + a1 16 a2 0 b1 3 b2 3 e 16 - + Caching 1-el integrals - IANGQUAD = 0 - IANGQUAD must be in the range: 1- 29 ; resetting. - + General Information ------------------- SCF calculation type: DFT @@ -316,7 +317,7 @@ task dft Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -325,20 +326,20 @@ task dft Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: huge Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - H 0.35 350 11.0 1454 - I 1.40 350 11.0 1454 + H 0.35 300 9.0 1202 + I 1.40 950 8.0 1454 Grid pruning is: off - Number of quadrature shells: 700 + Number of quadrature shells: 1250 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -353,54 +354,48 @@ task dft dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-30 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-15 dft: using ZORA - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -6917.62689802 Performing ZORA calculations ---------------------------- - + Read atomic ZORA corrections from ./hi_zora_sf.zora_sf dft_zora_read: failed to open./hi_zora_sf.zora_sf Generating atomic ZORA corrections ---------------------------------- - + In dft_scf:: zora:Knucl= F Grid_pts file = ./hi_zora_sf.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 123 Max. recs in file = 337750284 + Max. records in memory = 652 Max. recs in file = ********* - Grid integrated density: 54.000002671211 - Requested integration accuracy: 0.10E-19 + Grid integrated density: 54.000001680733 + Requested integration accuracy: 0.10E-09 Wrote atomic ZORA corrections to ./hi_zora_sf.zora_sf - + Superposition of Atomic Density Guess ------------------------------------- - - integer size is 8 - logical size is 8 - integer size is 8 - logical size is 8 - integer size is 8 - logical size is 8 + Sum of atomic energies: -6917.62689802 - + Non-variational initial energy ------------------------------ @@ -409,11 +404,11 @@ task dft 2-e energy = 2606.478012 HOMO = -0.354134 LUMO = 0.045710 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated @@ -422,11 +417,11 @@ task dft !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 5 e - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 e 5 e 6 a1 7 a1 8 e 9 e 10 a1 11 e 12 e 13 b2 14 b1 15 a1 @@ -435,59 +430,63 @@ task dft 26 e 27 e 28 a1 29 a1 30 e 31 e 32 e 33 e 34 a1 35 b1 36 b2 37 a1 - + WARNING: movecs_in_org=atomic not equal to movecs_in=./hi_zora_sf.movecs - Time after variat. SCF: 1.7 - Time prior to 1st pass: 1.7 - Grid integrated density: 54.000007687513 - Requested integration accuracy: 0.10E-19 + Time after variat. SCF: 12.9 + Time prior to 1st pass: 12.9 + Grid integrated density: 54.000026270581 + Requested integration accuracy: 0.10E-09 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 18 - Stack Space remaining (MW): 26.21 26211156 + Heap Space remaining (MW): 77.49 77493400 + Stack Space remaining (MW): 142.39 142394348 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7171.6522278829 -7.19D+03 3.30D-02 5.55D+01 2.2 - Grid integrated density: 54.000007442045 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 2 -7171.7136000306 -6.14D-02 1.36D-02 4.76D-02 2.7 - Grid integrated density: 54.000007530345 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 3 -7171.7161252892 -2.53D-03 6.08D-03 3.32D-02 3.3 - Grid integrated density: 54.000002632156 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 4 -7171.7235514519 -7.43D-03 1.25D-03 5.55D-04 3.8 - Grid integrated density: 54.000002631702 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 5 -7171.7236626321 -1.11D-04 1.58D-04 8.86D-06 4.3 - Grid integrated density: 54.000002631829 - Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 1 -7171.6522406634 -7.19D+03 3.30D-02 5.55D+01 15.8 + Grid integrated density: 54.000025715241 + Requested integration accuracy: 0.10E-09 + d= 0,ls=0.0,diis 2 -7171.7136127177 -6.14D-02 1.36D-02 4.76D-02 18.4 + Grid integrated density: 54.000025799242 + Requested integration accuracy: 0.10E-09 + d= 0,ls=0.0,diis 3 -7171.7161381770 -2.53D-03 6.08D-03 3.32D-02 21.1 + Grid integrated density: 54.000001601504 + Requested integration accuracy: 0.10E-09 + d= 0,ls=0.0,diis 4 -7171.7235509887 -7.41D-03 1.25D-03 5.55D-04 24.0 + Grid integrated density: 54.000001597326 + Requested integration accuracy: 0.10E-09 + d= 0,ls=0.0,diis 5 -7171.7236621696 -1.11D-04 1.58D-04 8.85D-06 26.8 + Grid integrated density: 54.000001597900 + Requested integration accuracy: 0.10E-09 Resetting Diis - d= 0,ls=0.0,diis 6 -7171.7236645942 -1.96D-06 8.20D-06 4.30D-08 4.8 - Grid integrated density: 54.000002631825 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 7 -7171.7236646036 -9.37D-09 1.16D-06 1.48D-10 5.3 + d= 0,ls=0.0,diis 6 -7171.7236641309 -1.96D-06 8.20D-06 4.34D-08 29.7 + Grid integrated density: 54.000001597877 + Requested integration accuracy: 0.10E-09 + d= 0,ls=0.0,diis 7 -7171.7236641403 -9.45D-09 1.17D-06 1.49D-10 32.7 (nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F) - Total DFT energy = -7171.723664603589 - One electron energy = -9799.402424549191 - Coulomb energy = 2787.495892718228 - Exchange-Corr. energy = -176.967283495350 + Total DFT energy = -7171.723664140316 + One electron energy = -9799.402412509049 + Coulomb energy = 2787.495880359982 + Exchange-Corr. energy = -176.967282713972 Nuclear repulsion energy = 17.150150722723 - Scaling correction = 91.841187977216 + Scaling correction = 91.841189266695 - Numeric. integr. density = 54.000002631825 - - Total iterative time = 3.6s + Numeric. integr. density = 54.000001597877 + Total iterative time = 19.9s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 11.0 11.0 @@ -495,165 +494,163 @@ task dft b1 2.0 2.0 b2 2.0 2.0 e 12.0 12.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.209112D+03 Symmetry=a1 - MO Center= -5.4D-26, -7.5D-26, 3.0D-02, r^2= 3.0D-04 + MO Center= -5.5D-26, -7.5D-26, 3.0D-02, r^2= 3.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.006872 2 I s - + Vector 2 Occ=2.000000D+00 E=-1.872636D+02 Symmetry=a1 - MO Center= 8.2D-17, 1.4D-16, 3.0D-02, r^2= 4.8D-03 + MO Center= 1.1D-16, 1.1D-16, 3.0D-02, r^2= 4.8D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.075722 2 I s 3 -0.333566 2 I s 5 0.041655 2 I s - + Vector 3 Occ=2.000000D+00 E=-1.708518D+02 Symmetry=a1 - MO Center= 7.7D-17, 1.4D-16, 3.0D-02, r^2= 3.6D-03 + MO Center= 1.1D-16, 1.1D-16, 3.0D-02, r^2= 3.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.000481 2 I pz - + Vector 4 Occ=2.000000D+00 E=-1.708501D+02 Symmetry=e - MO Center= -6.5D-19, 1.8D-19, 3.0D-02, r^2= 3.6D-03 + MO Center= -2.1D-17, 2.1D-17, 3.0D-02, r^2= 3.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.872387 2 I px 10 -0.489794 2 I py - - Vector 5 Occ=2.000000D+00 E=-1.708501D+02 Symmetry=e - MO Center= -1.7D-16, -2.9D-16, 3.0D-02, r^2= 3.6D-03 + 9 0.711964 2 I px 10 -0.702897 2 I py + + Vector 5 Occ=2.000000D+00 E=-1.708502D+02 Symmetry=e + MO Center= -2.2D-16, -2.2D-16, 3.0D-02, r^2= 3.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.872387 2 I py 9 0.489794 2 I px - + 10 0.711964 2 I py 9 0.702897 2 I px + Vector 6 Occ=2.000000D+00 E=-3.803126D+01 Symmetry=a1 - MO Center= -6.6D-18, 3.1D-17, 3.0D-02, r^2= 3.3D-02 + MO Center= 3.9D-18, -3.3D-19, 3.0D-02, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.161669 2 I s 4 0.537952 2 I s 3 -0.138713 2 I s 6 -0.051334 2 I s 7 -0.032341 2 I s - + Vector 7 Occ=2.000000D+00 E=-3.247400D+01 Symmetry=a1 - MO Center= -2.3D-17, -1.0D-17, 3.0D-02, r^2= 3.2D-02 + MO Center= -2.4D-17, -1.2D-17, 3.0D-02, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.094460 2 I pz 11 0.459329 2 I pz - - Vector 8 Occ=2.000000D+00 E=-3.245834D+01 Symmetry=e - MO Center= -3.2D-16, -3.7D-16, 3.0D-02, r^2= 3.2D-02 + + Vector 8 Occ=2.000000D+00 E=-3.248103D+01 Symmetry=e + MO Center= 9.5D-17, -2.9D-17, 3.0D-02, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.039105 2 I px 9 0.436090 2 I px - 13 0.343756 2 I py 10 0.144267 2 I py - - Vector 9 Occ=2.000000D+00 E=-3.247868D+01 Symmetry=e - MO Center= -2.0D-17, -2.3D-16, 3.0D-02, r^2= 3.2D-02 + 12 0.863445 2 I px 13 -0.672586 2 I py + 9 0.362369 2 I px 10 -0.282269 2 I py + + Vector 9 Occ=2.000000D+00 E=-3.245599D+01 Symmetry=e + MO Center= -5.9D-16, -7.5D-16, 3.0D-02, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.039105 2 I py 10 0.436090 2 I py - 12 -0.343756 2 I px 9 -0.144267 2 I px - + 13 0.863445 2 I py 12 0.672586 2 I px + 10 0.362369 2 I py 9 0.282269 2 I px + Vector 10 Occ=2.000000D+00 E=-2.320169D+01 Symmetry=a1 - MO Center= 1.8D-17, -7.2D-18, 3.0D-02, r^2= 2.7D-02 + MO Center= 9.1D-16, 1.1D-15, 3.0D-02, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.995077 2 I d 0 - - Vector 11 Occ=2.000000D+00 E=-2.320864D+01 Symmetry=e - MO Center= -1.3D-18, -1.4D-17, 3.0D-02, r^2= 2.7D-02 + + Vector 11 Occ=2.000000D+00 E=-2.319576D+01 Symmetry=e + MO Center= 1.4D-17, -2.2D-16, 3.0D-02, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.976901 2 I d 1 25 0.189496 2 I d -1 - - Vector 12 Occ=2.000000D+00 E=-2.319226D+01 Symmetry=e - MO Center= 8.2D-17, -9.3D-19, 3.0D-02, r^2= 2.7D-02 + 25 0.995042 2 I d -1 + + Vector 12 Occ=2.000000D+00 E=-2.320514D+01 Symmetry=e + MO Center= 1.4D-16, -1.3D-17, 3.0D-02, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.976901 2 I d -1 27 -0.189496 2 I d 1 - - Vector 13 Occ=2.000000D+00 E=-2.319670D+01 Symmetry=b1 - MO Center= 2.5D-16, 1.7D-16, 3.0D-02, r^2= 2.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.995134 2 I d 2 - - Vector 14 Occ=2.000000D+00 E=-2.319670D+01 Symmetry=b2 - MO Center= 3.6D-17, 4.3D-16, 3.0D-02, r^2= 2.7D-02 + 27 0.995042 2 I d 1 + + Vector 13 Occ=2.000000D+00 E=-2.319670D+01 Symmetry=b2 + MO Center= -2.8D-17, 7.3D-17, 3.0D-02, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.995134 2 I d -2 - - Vector 15 Occ=2.000000D+00 E=-6.765316D+00 Symmetry=a1 - MO Center= 7.3D-18, 8.1D-18, 2.7D-02, r^2= 1.8D-01 + + Vector 14 Occ=2.000000D+00 E=-2.319670D+01 Symmetry=b1 + MO Center= -1.5D-16, 2.0D-16, 3.0D-02, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.995134 2 I d 2 + + Vector 15 Occ=2.000000D+00 E=-6.765317D+00 Symmetry=a1 + MO Center= -3.4D-16, -4.4D-16, 2.7D-02, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.205837 2 I s 5 -0.694305 2 I s 4 -0.241267 2 I s 7 0.071626 2 I s 3 0.060314 2 I s 8 0.048040 2 I s - + Vector 16 Occ=2.000000D+00 E=-4.953469D+00 Symmetry=a1 - MO Center= -1.1D-16, -4.9D-17, 3.1D-02, r^2= 2.0D-01 + MO Center= -1.1D-16, -4.5D-17, 3.1D-02, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.196536 2 I pz 14 -0.702359 2 I pz 11 -0.195320 2 I pz 20 -0.032116 2 I pz - - Vector 17 Occ=2.000000D+00 E=-4.936861D+00 Symmetry=e - MO Center= 3.6D-17, -2.6D-16, 2.9D-02, r^2= 2.0D-01 + + Vector 17 Occ=2.000000D+00 E=-4.936811D+00 Symmetry=e + MO Center= 9.1D-18, 1.2D-16, 2.9D-02, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.196429 2 I px 12 -0.702185 2 I px - 9 -0.195258 2 I px 18 -0.032701 2 I px - 16 -0.031836 2 I py - - Vector 18 Occ=2.000000D+00 E=-4.937074D+00 Symmetry=e - MO Center= 1.8D-16, -2.9D-16, 2.9D-02, r^2= 2.0D-01 + 15 1.196832 2 I px 12 -0.702421 2 I px + 9 -0.195324 2 I px 18 -0.032712 2 I px + + Vector 18 Occ=2.000000D+00 E=-4.937123D+00 Symmetry=e + MO Center= -5.5D-16, -4.3D-16, 2.9D-02, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.196429 2 I py 13 -0.702185 2 I py - 10 -0.195258 2 I py 19 -0.032701 2 I py - 15 0.031836 2 I px - + 16 1.196832 2 I py 13 -0.702421 2 I py + 10 -0.195324 2 I py 19 -0.032712 2 I py + Vector 19 Occ=2.000000D+00 E=-2.032163D+00 Symmetry=a1 - MO Center= -2.0D-17, 2.9D-17, 3.0D-02, r^2= 2.8D-01 + MO Center= 4.5D-18, 2.4D-17, 3.0D-02, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.074020 2 I d 0 26 -0.412773 2 I d 0 - - Vector 20 Occ=2.000000D+00 E=-2.025831D+00 Symmetry=e - MO Center= 2.0D-16, 1.0D-16, 3.1D-02, r^2= 2.8D-01 + + Vector 20 Occ=2.000000D+00 E=-2.026003D+00 Symmetry=e + MO Center= -7.4D-18, 2.2D-16, 3.1D-02, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.022083 2 I d -1 25 -0.392807 2 I d -1 - 32 -0.330777 2 I d 1 27 0.127124 2 I d 1 - - Vector 21 Occ=2.000000D+00 E=-2.026107D+00 Symmetry=e - MO Center= -2.8D-15, 1.1D-15, 3.1D-02, r^2= 2.8D-01 + 30 1.072320 2 I d -1 25 -0.412114 2 I d -1 + 32 0.064780 2 I d 1 + + Vector 21 Occ=2.000000D+00 E=-2.025936D+00 Symmetry=e + MO Center= -1.9D-16, 1.3D-16, 3.1D-02, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.022083 2 I d 1 27 -0.392807 2 I d 1 - 30 0.330777 2 I d -1 25 -0.127124 2 I d -1 - + 32 1.072320 2 I d 1 27 -0.412114 2 I d 1 + 30 -0.064780 2 I d -1 + Vector 22 Occ=2.000000D+00 E=-2.012001D+00 Symmetry=b2 - MO Center= -3.1D-16, 9.2D-17, 3.0D-02, r^2= 2.8D-01 + MO Center= 5.4D-16, -2.2D-16, 3.0D-02, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.074623 2 I d -2 24 -0.412931 2 I d -2 - + Vector 23 Occ=2.000000D+00 E=-2.012001D+00 Symmetry=b1 - MO Center= -2.4D-16, 2.4D-16, 3.0D-02, r^2= 2.8D-01 + MO Center= 2.8D-16, 2.1D-16, 3.0D-02, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.074623 2 I d 2 28 -0.412931 2 I d 2 - - Vector 24 Occ=2.000000D+00 E=-6.992607D-01 Symmetry=a1 - MO Center= -4.1D-15, -9.1D-16, -2.6D-01, r^2= 1.3D+00 + + Vector 24 Occ=2.000000D+00 E=-6.992608D-01 Symmetry=a1 + MO Center= -3.7D-18, 1.3D-18, -2.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.730891 2 I s 6 0.528782 2 I s @@ -661,131 +658,127 @@ task dft 1 -0.143575 1 H s 20 0.115568 2 I pz 4 -0.078479 2 I s 17 -0.069267 2 I pz 2 -0.046340 1 H s 36 -0.039444 2 I d 0 - + Vector 25 Occ=2.000000D+00 E=-4.151572D-01 Symmetry=a1 - MO Center= -2.4D-14, 4.0D-15, -3.7D-01, r^2= 2.1D+00 + MO Center= -2.5D-16, -1.4D-16, -3.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.678431 2 I pz 17 -0.391026 2 I pz - 1 -0.300814 1 H s 7 -0.258016 2 I s + 1 -0.300814 1 H s 7 -0.258015 2 I s 2 -0.224500 1 H s 8 0.184830 2 I s 6 -0.174861 2 I s 14 0.171387 2 I pz 5 0.079464 2 I s 23 0.071285 2 I pz - - Vector 26 Occ=2.000000D+00 E=-2.818567D-01 Symmetry=e - MO Center= 3.2D-14, 1.6D-14, 4.1D-03, r^2= 2.0D+00 + + Vector 26 Occ=2.000000D+00 E=-2.818610D-01 Symmetry=e + MO Center= 4.2D-15, 3.3D-15, 4.1D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.803139 2 I px 19 0.467708 2 I py - 15 -0.439769 2 I px 16 -0.256100 2 I py - 21 0.205278 2 I px 12 0.191056 2 I px - 22 0.119544 2 I py 13 0.111261 2 I py - 9 0.049421 2 I px 10 0.028780 2 I py - - Vector 27 Occ=2.000000D+00 E=-2.818678D-01 Symmetry=e - MO Center= 7.1D-15, -1.7D-14, 4.1D-03, r^2= 2.0D+00 + 18 0.929279 2 I px 15 -0.508839 2 I px + 21 0.237519 2 I px 12 0.221063 2 I px + 9 0.057183 2 I px + + Vector 27 Occ=2.000000D+00 E=-2.818635D-01 Symmetry=e + MO Center= 1.7D-15, 1.2D-15, 4.1D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.803139 2 I py 18 -0.467708 2 I px - 16 -0.439769 2 I py 15 0.256100 2 I px - 22 0.205278 2 I py 13 0.191056 2 I py - 21 -0.119544 2 I px 12 -0.111261 2 I px - 10 0.049421 2 I py 9 -0.028780 2 I px - - Vector 28 Occ=0.000000D+00 E=-3.558129D-02 Symmetry=a1 - MO Center= 6.8D-15, -2.1D-15, -4.6D-01, r^2= 3.2D+00 + 19 0.929279 2 I py 16 -0.508839 2 I py + 22 0.237519 2 I py 13 0.221063 2 I py + 10 0.057183 2 I py + + Vector 28 Occ=0.000000D+00 E=-3.558126D-02 Symmetry=a1 + MO Center= -1.5D-16, -8.6D-17, -4.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.063031 1 H s 20 0.750197 2 I pz - 23 0.562601 2 I pz 8 -0.397260 2 I s + 23 0.562602 2 I pz 8 -0.397260 2 I s 17 -0.349368 2 I pz 1 0.285529 1 H s 7 0.265605 2 I s 6 0.153286 2 I s 14 0.148532 2 I pz 36 0.133630 2 I d 0 - + Vector 29 Occ=0.000000D+00 E= 1.508964D-01 Symmetry=a1 - MO Center= 1.6D-14, -1.1D-15, 1.9D-01, r^2= 5.8D+00 + MO Center= 3.4D-16, 7.5D-17, 1.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.430640 2 I pz 20 -1.123102 2 I pz + 23 1.430639 2 I pz 20 -1.123102 2 I pz 17 0.416648 2 I pz 8 -0.244296 2 I s - 2 0.182480 1 H s 14 -0.172214 2 I pz - 7 -0.126387 2 I s 36 0.092914 2 I d 0 + 2 0.182479 1 H s 14 -0.172214 2 I pz + 7 -0.126386 2 I s 36 0.092914 2 I d 0 1 0.044465 1 H s 31 0.044304 2 I d 0 - - Vector 30 Occ=0.000000D+00 E= 1.809620D-01 Symmetry=e - MO Center= 1.1D-15, -3.2D-15, 2.9D-02, r^2= 5.7D+00 + + Vector 30 Occ=0.000000D+00 E= 1.809621D-01 Symmetry=e + MO Center= -2.0D-15, -1.5D-15, 2.9D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.335427 2 I py 19 -1.198086 2 I py - 16 0.448101 2 I py 13 -0.185272 2 I py - 10 -0.047366 2 I py - - Vector 31 Occ=0.000000D+00 E= 1.809620D-01 Symmetry=e - MO Center= 9.4D-15, -1.4D-16, 2.9D-02, r^2= 5.7D+00 + 22 1.335463 2 I py 19 -1.198119 2 I py + 16 0.448113 2 I py 13 -0.185277 2 I py + 10 -0.047367 2 I py + + Vector 31 Occ=0.000000D+00 E= 1.809621D-01 Symmetry=e + MO Center= 9.4D-16, -1.6D-15, 2.9D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.335427 2 I px 18 -1.198086 2 I px - 15 0.448101 2 I px 12 -0.185272 2 I px - 9 -0.047366 2 I px - - Vector 32 Occ=0.000000D+00 E= 2.673693D-01 Symmetry=a1 - MO Center= -3.9D-14, -6.3D-16, 1.4D-01, r^2= 3.1D+00 + 21 1.335463 2 I px 18 -1.198119 2 I px + 15 0.448113 2 I px 12 -0.185277 2 I px + 9 -0.047367 2 I px + + Vector 32 Occ=0.000000D+00 E= 2.673692D-01 Symmetry=a1 + MO Center= -4.3D-17, -9.1D-17, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.766584 2 I s 8 1.748581 2 I s - 36 -0.479187 2 I d 0 5 -0.268780 2 I s - 2 0.240931 1 H s 23 0.223672 2 I pz + 36 -0.479188 2 I d 0 5 -0.268780 2 I s + 2 0.240931 1 H s 23 0.223671 2 I pz 20 -0.163671 2 I pz 31 -0.159942 2 I d 0 1 -0.149630 1 H s 6 0.097461 2 I s - - Vector 33 Occ=0.000000D+00 E= 2.917493D-01 Symmetry=e - MO Center= 6.8D-17, -8.1D-17, 5.8D-02, r^2= 2.1D+00 + + Vector 33 Occ=0.000000D+00 E= 2.917492D-01 Symmetry=e + MO Center= -2.5D-17, 5.0D-17, 5.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.047554 2 I d 1 32 0.349976 2 I d 1 - 27 -0.120604 2 I d 1 35 0.029696 2 I d -1 - - Vector 34 Occ=0.000000D+00 E= 2.917493D-01 Symmetry=e - MO Center= -1.3D-16, -5.1D-15, 5.8D-02, r^2= 2.1D+00 + 37 1.047729 2 I d 1 32 0.350035 2 I d 1 + 27 -0.120624 2 I d 1 + + Vector 34 Occ=0.000000D+00 E= 2.917492D-01 Symmetry=e + MO Center= -1.5D-16, -4.2D-18, 5.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.047554 2 I d -1 30 0.349976 2 I d -1 - 25 -0.120604 2 I d -1 37 -0.029696 2 I d 1 - - Vector 35 Occ=0.000000D+00 E= 3.195392D-01 Symmetry=b1 - MO Center= -2.8D-16, 7.1D-15, 3.0D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.048270 2 I d 2 33 0.349193 2 I d 2 - 28 -0.120283 2 I d 2 - - Vector 36 Occ=0.000000D+00 E= 3.195393D-01 Symmetry=b2 - MO Center= -1.8D-15, -5.1D-17, 3.0D-02, r^2= 2.1D+00 + 35 1.047729 2 I d -1 30 0.350035 2 I d -1 + 25 -0.120624 2 I d -1 + + Vector 35 Occ=0.000000D+00 E= 3.195391D-01 Symmetry=b2 + MO Center= 4.3D-16, -1.8D-15, 3.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.048270 2 I d -2 29 0.349193 2 I d -2 24 -0.120283 2 I d -2 - + + Vector 36 Occ=0.000000D+00 E= 3.195391D-01 Symmetry=b1 + MO Center= -5.0D-15, 4.5D-16, 3.0D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.048270 2 I d 2 33 0.349193 2 I d 2 + 28 -0.120283 2 I d 2 + Vector 37 Occ=0.000000D+00 E= 4.748781D-01 Symmetry=a1 - MO Center= 5.1D-15, 8.9D-16, -3.7D-01, r^2= 4.0D+00 + MO Center= 3.0D-17, 5.8D-17, -3.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.355911 2 I s 2 -2.006108 1 H s 7 1.380757 2 I s 36 1.134585 2 I d 0 - 23 -1.108753 2 I pz 31 0.289701 2 I d 0 + 23 -1.108753 2 I pz 31 0.289700 2 I d 0 5 -0.184866 2 I s 1 0.148305 1 H s 20 -0.138794 2 I pz 26 -0.098674 2 I d 0 - - Vector 38 Occ=0.000000D+00 E= 8.165606D-01 Symmetry=a1 - MO Center= -4.4D-15, 9.3D-16, -1.3D+00, r^2= 2.0D+00 + + Vector 38 Occ=0.000000D+00 E= 8.165607D-01 Symmetry=a1 + MO Center= 3.1D-17, 2.9D-17, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.393808 1 H s 2 -1.386097 1 H s - 36 -0.473621 2 I d 0 8 0.465498 2 I s + 36 -0.473621 2 I d 0 8 0.465499 2 I s 23 -0.391823 2 I pz 20 0.211615 2 I pz - 31 -0.142551 2 I d 0 17 -0.138716 2 I pz + 31 -0.142550 2 I d 0 17 -0.138716 2 I pz 7 0.129353 2 I s 14 0.059088 2 I pz - + center of mass -------------- @@ -796,45 +789,45 @@ task dft 9.549167316130 0.000000000000 0.000000000000 0.000000000000 9.549167316130 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -27.000000 -27.000000 54.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.260799 -0.130399 -0.130399 0.000000 - - 2 2 0 0 -22.137639 -11.068819 -11.068819 0.000000 + + 2 2 0 0 -22.137641 -11.068821 -11.068821 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -22.137639 -11.068819 -11.068819 0.000000 + 2 0 2 0 -22.137641 -11.068821 -11.068821 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -18.126481 -13.749949 -13.749949 9.373418 - - - Task times cpu: 5.3s wall: 5.3s - + 2 0 0 2 -18.126482 -13.749950 -13.749950 9.373418 + + Task times cpu: 28.5s wall: 32.0s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- array 0 => double precision sf 1(38,38), handle: -987 MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 85, address 0x12f0b9e28: +heap block 'gridpts', handle 108, address 0x1471e068: type of elements: double precision - number of elements: 33554432 - address of client space: 0x12f0b9e80 - index for client space: 42091381 - total number of bytes: 268435552 + number of elements: 56883868 + address of client space: 0x1471e0c0 + index for client space: 9206901 + total number of bytes: 455071040 MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: @@ -843,17 +836,17 @@ MA usage statistics: ---- ----- current number of blocks 1 0 maximum number of blocks 23 64 - current total bytes 268435552 0 - maximum total bytes 280591032 22534568 - maximum total K-bytes 280592 22535 - maximum total M-bytes 281 23 - - + current total bytes 455071040 0 + maximum total bytes 519233528 22534696 + maximum total K-bytes 519234 22535 + maximum total M-bytes 520 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -879,7 +872,7 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, @@ -902,7 +895,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 5.4s wall: 5.4s - 0 freed nb_state ptr 0x613000005d00 - 1 freed nb_state ptr 0x613000005d00 - 2 freed nb_state ptr 0x613000005d00 + Total times cpu: 29.2s wall: 32.9s From 0ae094fab15d91caea4fd6c93cafa8e460fbd4fb Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 17 Feb 2023 10:26:14 -0800 Subject: [PATCH 160/392] compiler updates --- travis/build_env.sh | 8 ++++---- travis/nwchem.bashrc | 8 ++++---- 2 files changed, 8 insertions(+), 8 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index ea30022d34..53b4e6849f 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -182,7 +182,7 @@ if [[ "$os" == "Linux" ]]; then fi if [[ "$FC" == "flang" ]]; then if [[ "USE_AOMP" == "Y" ]]; then - aomp_major=14 + aomp_major=16 aomp_minor=0-3 wget -nv https://github.com/ROCm-Developer-Tools/aomp/releases/download/rel_"$aomp_major"."$aomp_minor"/aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb sudo dpkg -i aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb @@ -203,7 +203,7 @@ if [[ "$os" == "Linux" ]]; then fi if [[ "$FC" == "amdflang" ]]; then sudo apt-get install -y wget gnupg2 coreutils dialog tzdata - rocm_version=5.4.1 + rocm_version=5.4.3 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 @@ -214,8 +214,8 @@ if [[ "$os" == "Linux" ]]; then 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 + nv_major=23 + nv_minor=1 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 b7023c1198..dad3c68659 100644 --- a/travis/nwchem.bashrc +++ b/travis/nwchem.bashrc @@ -25,8 +25,8 @@ echo NWCHEM_TOP is $NWCHEM_TOP export USE_MPI=y if [[ "$FC" == "flang" ]]; then if [[ "USE_AOMP" == "Y" ]]; then - aomp_major=15 - aomp_minor=0-2 + aomp_major=16 + aomp_minor=0-3 export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH export LD_LIBRARY_PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/lib:$LD_LIBRARY_PATH else @@ -41,8 +41,8 @@ if [[ "$FC" == "amdflang" ]]; then fi if [[ "$FC" == "nvfortran" ]]; then - nv_major=22 - nv_minor=11 + nv_major=23 + nv_minor=1 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 11873d6bc6e591cc53770bb151edd538adb13980 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 17 Feb 2023 18:53:09 -0800 Subject: [PATCH 161/392] guess location of hwloc without pkg-config --- src/libext/scalapack/build_scalapa.sh | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh index 692bbdef5f..7068439eb0 100755 --- a/src/libext/scalapack/build_scalapa.sh +++ b/src/libext/scalapack/build_scalapa.sh @@ -30,7 +30,17 @@ if [[ -z "${NWCHEM_TOP}" ]]; then fi if [[ ! -z "${BUILD_MPICH}" ]]; then export PATH=${NWCHEM_TOP}/src/libext/bin:$PATH - export LDFLAGS=`pkg-config --libs-only-L hwloc` + if [ -x "$(command -v pkg-config1)" ]; then + export LDFLAGS=`pkg-config --libs-only-L hwloc` + else + if [ -x "$(command -v brew)" ]; then + export LDFLAGS=-L`brew --prefix`/lib/ + else + echo 'WARNING: cannot guess the location of the hwloc library' +# exit 1 + fi + fi + echo LDFLAGS for hwloc is $LDFLAGS fi if [[ "$FC" = "ftn" ]] || [[ ! -z "$USE_CMAKE_MASTER" ]] ; then get_cmake_master From aae0e105a4baca9bc1105520971274621cb7d6d1 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 17 Feb 2023 21:30:52 -0800 Subject: [PATCH 162/392] guess location of hwloc without pkg-config --- src/config/makefile.h | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index 23b66394c9..957f0a3bb5 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -3521,7 +3521,11 @@ ifdef USE_MPI 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) + NWLIBMPI += $(shell pkg-config3 --libs-only-L hwloc 2> /dev/null) + GOT_BREW = $(shell command -v brew 2> /dev/null) + ifdef GOT_BREW + NWLIBMPI += -L$(shell brew --prefix)/lib + endif else ifdef FORCE_MPI_ENV ifndef MPI_INCLUDE errormpi1: From 8fb7c223bdd65c615b80372b6d48e5dc2e70ba07 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 23 Feb 2023 18:10:26 -0800 Subject: [PATCH 163/392] brew detection only on mac --- src/config/makefile.h | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index 957f0a3bb5..654c54df19 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -3521,11 +3521,13 @@ ifdef USE_MPI NWMPI_INCLUDE = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include) NWMPI_LIB = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib) NWLIBMPI = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi) - NWLIBMPI += $(shell pkg-config3 --libs-only-L hwloc 2> /dev/null) - GOT_BREW = $(shell command -v brew 2> /dev/null) - ifdef GOT_BREW - NWLIBMPI += -L$(shell brew --prefix)/lib - endif + NWLIBMPI += $(shell pkg-config --libs-only-L hwloc 2> /dev/null) + ifeq ($(NWCHEM_TARGET),MACX64) + GOT_BREW = $(shell command -v brew 2> /dev/null) + ifdef GOT_BREW + NWLIBMPI += -L$(shell brew --prefix)/lib + endif + endif else ifdef FORCE_MPI_ENV ifndef MPI_INCLUDE errormpi1: From a56f99300a0c81b25bd3fef0d2717ee123fe886b Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 25 Feb 2023 10:58:13 -0800 Subject: [PATCH 164/392] rename libxc libxc to libnwc_xc* to avoid using system libxc libs when USE_LIBXC=1 --- src/config/makefile.h | 2 +- src/libext/libxc/build_libxc.sh | 2 ++ 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index 654c54df19..112ea0db2c 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -3646,7 +3646,7 @@ endif ifdef USE_LIBXC DEFINES += -DUSE_LIBXC EXTRA_LIBS += -L$(NWCHEM_TOP)/src/libext/libxc/install/lib - EXTRA_LIBS += -lxcf03 -lxc + EXTRA_LIBS += -lnwc_xcf03 -lnwc_xc endif # we use an external libxc library out of LIBXC_DIR diff --git a/src/libext/libxc/build_libxc.sh b/src/libext/libxc/build_libxc.sh index 9ea3badf2c..70b4f3869a 100755 --- a/src/libext/libxc/build_libxc.sh +++ b/src/libext/libxc/build_libxc.sh @@ -125,4 +125,6 @@ $CMAKE -DCMAKE_INSTALL_PREFIX=${NWCHEM_TOP}/src/libext/libxc/install -DCMAKE_C_ make -j4 | tee make.log make install +ln -sf ../install/lib/libxc.a ../install/lib/libnwc_xc.a +ln -sf ../install/lib/libxcf03.a ../install/lib/libnwc_xcf03.a From e79ee6344ce60bcc638d4fa8c3245df8dfdce2d7 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 25 Feb 2023 15:07:36 -0800 Subject: [PATCH 165/392] fix lib name --- src/libext/libxc/GNUmakefile | 2 +- src/libext/libxc/build_libxc.sh | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/libext/libxc/GNUmakefile b/src/libext/libxc/GNUmakefile index 79e77784bf..bbc23b91df 100644 --- a/src/libext/libxc/GNUmakefile +++ b/src/libext/libxc/GNUmakefile @@ -5,7 +5,7 @@ include ../../config/makefile.h -install/lib/libxc.a: +install/lib/libnwc_xc.a: ./build_libxc.sh $(LIBXC_VERSION) LIB_TARGETS += libxc diff --git a/src/libext/libxc/build_libxc.sh b/src/libext/libxc/build_libxc.sh index 70b4f3869a..e69952de38 100755 --- a/src/libext/libxc/build_libxc.sh +++ b/src/libext/libxc/build_libxc.sh @@ -125,6 +125,6 @@ $CMAKE -DCMAKE_INSTALL_PREFIX=${NWCHEM_TOP}/src/libext/libxc/install -DCMAKE_C_ make -j4 | tee make.log make install -ln -sf ../install/lib/libxc.a ../install/lib/libnwc_xc.a -ln -sf ../install/lib/libxcf03.a ../install/lib/libnwc_xcf03.a +ln -sf ../../install/lib/libxc.a ../../install/lib/libnwc_xc.a +ln -sf ../../install/lib/libxcf03.a ../../install/lib/libnwc_xcf03.a From ea76c32465132e5551a54e13ea9c71c6577e552b Mon Sep 17 00:00:00 2001 From: edoapra Date: Sun, 26 Feb 2023 19:19:14 -0800 Subject: [PATCH 166/392] tweak nprocs [ci skip] --- contrib/git.nwchem/github_actions_selfhosted.txt | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/contrib/git.nwchem/github_actions_selfhosted.txt b/contrib/git.nwchem/github_actions_selfhosted.txt index 3177b3daa7..cef1cfc10b 100644 --- a/contrib/git.nwchem/github_actions_selfhosted.txt +++ b/contrib/git.nwchem/github_actions_selfhosted.txt @@ -141,8 +141,11 @@ jobs: export TRAVIS_BUILD_DIR=`pwd` unset USE_SIMINT mytee=tee + dist=$(grep ID= /etc/os-release |grep -v VERSION|head -1 |cut -c4-| sed 's/\"//g') + nprocs=3 + if [[ $dist == "fedora" ]]; then nprocs=2; fi if [[ `uname -s` == "Darwin" ]]; then mytee=gtee; fi - source travis/nwchem.bashrc; cd QA && ./doqmtests.mpi 3 | $mytee >(ts "%d%b%Y %H:%M:%S" > ../../../../doqmtests.mpi.log.` date +%b%d%Y_%H:%M`) + source travis/nwchem.bashrc; cd QA && ./doqmtests.mpi $nprocs | $mytee >(ts "%d%b%Y %H:%M:%S" > ../../../../doqmtests.mpi.log.` date +%b%d%Y_%H:%M`) shell: bash - name: Check if QA testing has failed if: ${{ failure() }} && steps.qa_test.outcome == 'failure' From beb26220435330b839b57e59bc55f2e9b1c3bec1 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sun, 26 Feb 2023 20:24:52 -0800 Subject: [PATCH 167/392] fix [ci skip] --- contrib/git.nwchem/github_actions_selfhosted.txt | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/contrib/git.nwchem/github_actions_selfhosted.txt b/contrib/git.nwchem/github_actions_selfhosted.txt index cef1cfc10b..484fb75fd2 100644 --- a/contrib/git.nwchem/github_actions_selfhosted.txt +++ b/contrib/git.nwchem/github_actions_selfhosted.txt @@ -141,9 +141,9 @@ jobs: export TRAVIS_BUILD_DIR=`pwd` unset USE_SIMINT mytee=tee - dist=$(grep ID= /etc/os-release |grep -v VERSION|head -1 |cut -c4-| sed 's/\"//g') - nprocs=3 - if [[ $dist == "fedora" ]]; then nprocs=2; fi + dist=$(grep ID= /etc/os-release |grep -v VERSION|head -1 |cut -c4-| sed 's/\"//g') + nprocs=3 + if [[ $dist == "fedora" ]]; then nprocs=2; fi if [[ `uname -s` == "Darwin" ]]; then mytee=gtee; fi source travis/nwchem.bashrc; cd QA && ./doqmtests.mpi $nprocs | $mytee >(ts "%d%b%Y %H:%M:%S" > ../../../../doqmtests.mpi.log.` date +%b%d%Y_%H:%M`) shell: bash From 249cb1f433cc538c585505dc279c03e131a84a91 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 27 Feb 2023 11:35:35 -0800 Subject: [PATCH 168/392] fix [ci skip] --- contrib/git.nwchem/github_actions_selfhosted.txt | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/contrib/git.nwchem/github_actions_selfhosted.txt b/contrib/git.nwchem/github_actions_selfhosted.txt index 484fb75fd2..c61064d8d0 100644 --- a/contrib/git.nwchem/github_actions_selfhosted.txt +++ b/contrib/git.nwchem/github_actions_selfhosted.txt @@ -141,10 +141,10 @@ jobs: export TRAVIS_BUILD_DIR=`pwd` unset USE_SIMINT mytee=tee - dist=$(grep ID= /etc/os-release |grep -v VERSION|head -1 |cut -c4-| sed 's/\"//g') - nprocs=3 - if [[ $dist == "fedora" ]]; then nprocs=2; fi - if [[ `uname -s` == "Darwin" ]]; then mytee=gtee; fi + if [[ `uname -s` == "Darwin" ]]; then mytee=gtee; dist=Darwin; fi + if test -f "/usr/lib/os-release"; then dist=$(grep ID= /etc/os-release |grep -v VERSION|head -1 |cut -c4-| sed 's/\"//g') ; fi + if [[ $dist == "fedora" ]]; then nprocs=2; else nprocs=3 ;fi + echo nprocs is $nprocs source travis/nwchem.bashrc; cd QA && ./doqmtests.mpi $nprocs | $mytee >(ts "%d%b%Y %H:%M:%S" > ../../../../doqmtests.mpi.log.` date +%b%d%Y_%H:%M`) shell: bash - name: Check if QA testing has failed From cb55e4f9113994738ba7b13a245aaf0daf486671 Mon Sep 17 00:00:00 2001 From: Jochen Autschbach Date: Tue, 28 Feb 2023 12:49:19 -0800 Subject: [PATCH 169/392] updated IBO construction to allow for occupied and virtuals. localization input and driver were updated, along with the QA job localize-ibo-aa. nwparse.pl now tests for completion of IBO run --- QA/nwparse.pl | 2 +- QA/tests/localize-ibo-aa/localize-ibo-aa.nw | 2 +- QA/tests/localize-ibo-aa/localize-ibo-aa.out | 185 ++-- src/ddscf/localize.F | 540 ++++------- src/property/GNUmakefile | 1 + src/property/ibo_localization.F | 967 +++++++++++++++++++ src/property/localization_driver.F | 552 +++-------- src/property/prop_input.F | 26 +- src/property/prp.F | 9 +- 9 files changed, 1416 insertions(+), 868 deletions(-) create mode 100644 src/property/ibo_localization.F diff --git a/QA/nwparse.pl b/QA/nwparse.pl index 73cb0c66e0..974bafd720 100644 --- a/QA/nwparse.pl +++ b/QA/nwparse.pl @@ -402,7 +402,7 @@ foreach $filename (@FILES_TO_PARSE) { } } - if (/Excitation energy/ || /Rotatory /) { + if (/Excitation energy/ || /Rotatory / || /IBO loc: largest element in /) { if ($debug) {print "\ndebug: $_";} @line_tokens = split(' '); $num_line_tokens = @line_tokens; diff --git a/QA/tests/localize-ibo-aa/localize-ibo-aa.nw b/QA/tests/localize-ibo-aa/localize-ibo-aa.nw index 049887f2a7..3a1b422a5c 100644 --- a/QA/tests/localize-ibo-aa/localize-ibo-aa.nw +++ b/QA/tests/localize-ibo-aa/localize-ibo-aa.nw @@ -71,7 +71,7 @@ convergence energy 1e-10 end property - localization ibo + localization ibo 2 end task scf property diff --git a/QA/tests/localize-ibo-aa/localize-ibo-aa.out b/QA/tests/localize-ibo-aa/localize-ibo-aa.out index ee86c74cb0..adfec65d11 100644 --- a/QA/tests/localize-ibo-aa/localize-ibo-aa.out +++ b/QA/tests/localize-ibo-aa/localize-ibo-aa.out @@ -1,4 +1,4 @@ -running on 4 processors +running on 6 processors argument 1 = acrylic-acid.nw @@ -77,12 +77,14 @@ convergence energy 1e-10 end property - localization ibo + localization ibo 2 end +#task scf energy task scf property + ================================================================================ @@ -90,7 +92,7 @@ task scf property - Northwest Computational Chemistry Package (NWChem) 7.0.1 + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- @@ -98,7 +100,7 @@ task scf property Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2020 + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -123,21 +125,21 @@ task scf property Job information --------------- - hostname = ja31 - program = /home/workspace/jochena/nwchem/github-fork-ibo-devel/bin/LINUX64/nwchem - date = Thu May 5 15:37:05 2022 + hostname = ja04 + program = /home/workspace/jochena/nwchem/github-fork-ibovir-devel/bin/LINUX64/nwchem + date = Tue Feb 14 12:19:49 2023 - compiled = Thu_May_05_15:36:59_2022 - source = /home/workspace/jochena/nwchem/github-fork-ibo-devel - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-3953-g107e8544ce - ga revision = 5.8.1 - use scalapack = T + compiled = Tue_Feb_14_12:19:44_2023 + source = /home/workspace/jochena/nwchem/github-fork-ibovir-devel + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-4622-g8f291f7cfd + ga revision = 5.8.0 + use scalapack = F input = acrylic-acid.nw prefix = testjob. data base = ./testjob.db status = startup - nproc = 3 + nproc = 5 time left = -1s @@ -145,10 +147,10 @@ task scf property Memory information ------------------ - heap = 6553596 doubles = 50.0 Mbytes - stack = 6553601 doubles = 50.0 Mbytes + heap = 6553598 doubles = 50.0 Mbytes + stack = 6553595 doubles = 50.0 Mbytes global = 13107200 doubles = 100.0 Mbytes (distinct from heap & stack) - total = 26214397 doubles = 200.0 Mbytes + total = 26214393 doubles = 200.0 Mbytes verify = yes hardfail = no @@ -265,7 +267,7 @@ task scf property library name resolved from: environment library file name is: < - /home/workspace/jochena/nwchem/github-fork-ibo-devel/src/basis/libraries/> + /home/workspace/jochena/nwchem/github-fork-ibovir-devel/src/basis/libraries/> @@ -278,7 +280,7 @@ task scf property library name resolved from: environment library file name is: < - /home/workspace/jochena/nwchem/github-fork-ibo-devel/src/basis/libraries/> + /home/workspace/jochena/nwchem/github-fork-ibovir-devel/src/basis/libraries/> Basis "iao basis" -> "" (spherical) ----- @@ -502,22 +504,22 @@ task scf property iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -265.3310324443 1.42D+00 2.92D-01 0.2 - 2 -265.4360577045 4.13D-01 8.78D-02 0.4 - 3 -265.4514376314 3.64D-02 9.22D-03 0.8 - 4 -265.4516512505 1.03D-03 2.34D-04 1.3 - 5 -265.4516513710 7.80D-06 1.92D-06 1.9 + 1 -265.3310324443 1.42D+00 2.92D-01 0.1 + 2 -265.4360577045 4.13D-01 8.78D-02 0.2 + 3 -265.4514376314 3.64D-02 9.22D-03 0.4 + 4 -265.4516512505 1.03D-03 2.34D-04 0.6 + 5 -265.4516513711 7.80D-06 1.92D-06 0.9 Final RHF results ------------------ - Total SCF energy = -265.451651371048 - One-electron energy = -682.442839763839 + Total SCF energy = -265.451651371050 + One-electron energy = -682.442839763841 Two-electron energy = 255.473969802116 Nuclear repulsion energy = 161.517218590675 - Time for solution = 1.8s + Time for solution = 0.9s Final eigenvalues @@ -558,7 +560,7 @@ task scf property ------------------------------------- Vector 6 Occ=2.000000D+00 E=-1.441125D+00 - MO Center= -1.1D+00, 2.6D-02, -3.4D-17, r^2= 1.2D+00 + MO Center= -1.1D+00, 2.6D-02, -2.1D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.413566 5 O s 30 0.293845 3 C s @@ -566,7 +568,7 @@ task scf property 57 0.208468 5 O s 45 0.150994 4 O s Vector 7 Occ=2.000000D+00 E=-1.338769D+00 - MO Center= -9.1D-01, -4.1D-01, -2.6D-17, r^2= 1.4D+00 + MO Center= -9.1D-01, -4.1D-01, 6.6D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.424994 4 O s 58 -0.352816 5 O s @@ -575,7 +577,7 @@ task scf property 57 -0.176450 5 O s Vector 8 Occ=2.000000D+00 E=-1.070923D+00 - MO Center= 1.1D+00, 2.8D-01, -4.7D-17, r^2= 1.5D+00 + MO Center= 1.1D+00, 2.8D-01, 3.4D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.400200 2 C s 2 0.337172 1 C s @@ -583,7 +585,7 @@ task scf property 17 0.160365 2 C s Vector 9 Occ=2.000000D+00 E=-8.974613D-01 - MO Center= 2.3D-01, 2.6D-01, -9.8D-17, r^2= 3.3D+00 + MO Center= 2.3D-01, 2.6D-01, -1.0D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 -0.305983 3 C s 2 0.303431 1 C s @@ -592,7 +594,7 @@ task scf property 1 -0.152955 1 C s Vector 10 Occ=2.000000D+00 E=-7.642057D-01 - MO Center= 1.6D-01, 3.0D-01, 1.4D-16, r^2= 4.1D+00 + MO Center= 1.6D-01, 3.0D-01, 5.3D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.316925 5 O px 16 -0.241192 2 C s @@ -602,7 +604,7 @@ task scf property 4 0.156757 1 C px 71 0.155748 6 H s Vector 11 Occ=2.000000D+00 E=-7.114488D-01 - MO Center= 2.7D-01, 9.8D-03, -1.4D-16, r^2= 3.1D+00 + MO Center= 2.7D-01, 9.8D-03, -3.3D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.248395 2 C py 81 0.212079 8 H s @@ -612,7 +614,7 @@ task scf property 44 0.168207 4 O s 46 -0.165171 4 O px Vector 12 Occ=2.000000D+00 E=-6.942998D-01 - MO Center= -5.7D-01, -1.8D-01, 7.4D-17, r^2= 3.0D+00 + MO Center= -5.7D-01, -1.8D-01, -2.1D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.332130 5 O py 47 -0.285481 4 O py @@ -622,7 +624,7 @@ task scf property 33 0.150516 3 C py Vector 13 Occ=2.000000D+00 E=-6.290129D-01 - MO Center= -9.9D-01, 1.2D-01, 2.6D-16, r^2= 1.6D+00 + MO Center= -9.9D-01, 1.2D-01, -3.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.438625 5 O pz 65 0.308876 5 O pz @@ -630,7 +632,7 @@ task scf property 51 0.167682 4 O pz 37 0.158757 3 C pz Vector 14 Occ=2.000000D+00 E=-6.234118D-01 - MO Center= 8.0D-01, 1.3D-02, -1.6D-16, r^2= 3.8D+00 + MO Center= 8.0D-01, 1.3D-02, 4.5D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.334286 1 C px 76 0.262842 7 H s @@ -639,7 +641,7 @@ task scf property 18 -0.161739 2 C px Vector 15 Occ=2.000000D+00 E=-5.982438D-01 - MO Center= -2.3D-02, 2.4D-01, -5.0D-17, r^2= 3.5D+00 + MO Center= -2.3D-02, 2.4D-01, -3.8D-17, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.305744 5 O py 18 0.273635 2 C px @@ -649,7 +651,7 @@ task scf property 33 -0.180575 3 C py 71 -0.170295 6 H s Vector 16 Occ=2.000000D+00 E=-5.496397D-01 - MO Center= 1.1D+00, 6.0D-02, 2.5D-17, r^2= 3.3D+00 + MO Center= 1.1D+00, 6.0D-02, 3.0D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.298431 1 C py 71 -0.271981 6 H s @@ -658,7 +660,7 @@ task scf property 33 0.163556 3 C py 61 -0.150120 5 O py Vector 17 Occ=2.000000D+00 E=-4.889073D-01 - MO Center= -9.0D-01, -2.5D-01, -6.7D-17, r^2= 2.0D+00 + MO Center= -9.0D-01, -2.5D-01, -5.3D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.430815 5 O pz 48 0.407766 4 O pz @@ -666,7 +668,7 @@ task scf property 34 0.166236 3 C pz Vector 18 Occ=2.000000D+00 E=-4.582158D-01 - MO Center= -5.2D-01, -7.3D-01, -9.6D-17, r^2= 1.9D+00 + MO Center= -5.2D-01, -7.3D-01, -1.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.549426 4 O px 49 0.417524 4 O px @@ -674,7 +676,7 @@ task scf property 64 -0.174821 5 O py 18 0.151160 2 C px Vector 19 Occ=2.000000D+00 E=-4.009704D-01 - MO Center= 1.1D+00, 1.5D-01, -2.0D-16, r^2= 2.0D+00 + MO Center= 1.1D+00, 1.5D-01, -4.1D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.384445 2 C pz 6 0.352495 1 C pz @@ -682,7 +684,7 @@ task scf property 48 -0.214439 4 O pz 51 -0.173233 4 O pz Vector 20 Occ=0.000000D+00 E= 9.067747D-02 - MO Center= 8.9D-01, 1.5D-02, 2.7D-17, r^2= 3.0D+00 + MO Center= 8.9D-01, 1.5D-02, 9.9D-17, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.621145 1 C pz 23 -0.459696 2 C pz @@ -692,7 +694,7 @@ task scf property 65 0.155474 5 O pz Vector 21 Occ=0.000000D+00 E= 1.933962D-01 - MO Center= -2.6D+00, 1.3D-01, -3.0D-16, r^2= 2.6D+00 + MO Center= -2.6D+00, 1.3D-01, 2.0D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.532433 9 H s 17 -0.762684 2 C s @@ -702,7 +704,7 @@ task scf property 60 0.181785 5 O px 3 0.180050 1 C s Vector 22 Occ=0.000000D+00 E= 1.990748D-01 - MO Center= 2.4D+00, 1.2D+00, -1.1D-16, r^2= 4.4D+00 + MO Center= 2.4D+00, 1.2D+00, 5.2D-17, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.857859 1 C s 77 -1.791874 7 H s @@ -712,7 +714,7 @@ task scf property 8 0.218519 1 C py 35 0.169789 3 C px Vector 23 Occ=0.000000D+00 E= 2.314259D-01 - MO Center= 1.7D+00, -2.0D-01, -9.3D-17, r^2= 6.0D+00 + MO Center= 1.7D+00, -2.0D-01, 9.0D-16, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.936960 1 C s 72 -1.805329 6 H s @@ -721,7 +723,7 @@ task scf property 8 -0.489914 1 C py 5 -0.154259 1 C py Vector 24 Occ=0.000000D+00 E= 2.626515D-01 - MO Center= 1.3D-01, -2.5D-02, -4.7D-16, r^2= 2.9D+00 + MO Center= 1.3D-01, -2.5D-02, 7.6D-16, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -0.804941 3 C pz 23 0.756689 2 C pz @@ -731,7 +733,7 @@ task scf property 62 0.158924 5 O pz Vector 25 Occ=0.000000D+00 E= 2.688800D-01 - MO Center= 1.9D+00, 3.8D-01, 5.4D-16, r^2= 6.9D+00 + MO Center= 1.9D+00, 3.8D-01, -1.8D-15, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -1.706163 7 H s 72 1.689090 6 H s @@ -741,7 +743,7 @@ task scf property 87 -0.319009 9 H s 3 -0.288918 1 C s Vector 26 Occ=0.000000D+00 E= 3.855495D-01 - MO Center= -4.6D-01, -2.3D-01, 1.1D-16, r^2= 3.7D+00 + MO Center= -4.6D-01, -2.3D-01, -1.7D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 4.026240 3 C s 45 -1.439431 4 O s @@ -751,7 +753,7 @@ task scf property 50 -0.560923 4 O py 82 -0.528079 8 H s Vector 27 Occ=0.000000D+00 E= 4.475195D-01 - MO Center= 5.8D-01, 2.5D-01, -9.4D-17, r^2= 3.9D+00 + MO Center= 5.8D-01, 2.5D-01, 3.4D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 3.533345 2 C px 3 -2.731556 1 C s @@ -761,7 +763,7 @@ task scf property 7 0.878572 1 C px 30 0.524028 3 C s Vector 28 Occ=0.000000D+00 E= 4.523376D-01 - MO Center= 1.5D+00, -1.4D-01, 9.3D-17, r^2= 4.3D+00 + MO Center= 1.5D+00, -1.4D-01, -3.7D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 6.048068 2 C s 3 -4.672145 1 C s @@ -771,7 +773,7 @@ task scf property 59 -0.983223 5 O s 36 0.975052 3 C py Vector 29 Occ=0.000000D+00 E= 4.789847D-01 - MO Center= 2.6D-01, 3.3D-01, -1.0D-16, r^2= 3.8D+00 + MO Center= 2.6D-01, 3.3D-01, 2.1D-18, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.858248 2 C s 3 -2.090889 1 C s @@ -781,7 +783,7 @@ task scf property 35 0.814942 3 C px 63 0.614144 5 O px Vector 30 Occ=0.000000D+00 E= 5.702926D-01 - MO Center= 1.4D+00, 5.8D-01, 2.3D-15, r^2= 2.8D+00 + MO Center= 1.4D+00, 5.8D-01, -1.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.332617 2 C s 31 -1.303425 3 C s @@ -831,7 +833,7 @@ task scf property 2 1 1 0 0.077897 0.000000 0.000002 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -24.880694 0.000000 90.697964 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -22.450650 0.000000 0.000000 @@ -842,19 +844,20 @@ task scf property *** ORBITAL LOCALIZATION *** **************************** - IAO-IBO localization - -------------------- + IAO-IBO localization + -------------------- + (occ and virt orbitals) - IBO loc: largest element in C(iao, trans) S C(iao) -1: 0.000000000000 + IBO loc: largest element in C(iao,T) S C(iao) -1: 0.00000000 Significant deviations from zero may indicate elevated numerical noise in the IAO generation - IBO loc: largest element of C(MO, trans) C(MO) -1: 0.000000000000 + IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 should be zero, for CMOs in the IAO basis iter Max. delocal Mean delocal Converge - ---- ------------ ------------ --------- + ---- ------------ ------------ -------- 1 6.4744549430 3.2718681346 0.00D+00 2 2.9502374379 1.7407413313 7.84D-01 3 2.1535052593 1.5156908043 6.80D-01 @@ -863,10 +866,10 @@ task scf property 6 2.1555070209 1.5083589529 8.63D-05 7 2.1555070209 1.5083589538 6.36D-06 8 2.1555070209 1.5083589538 9.22D-08 - 9 2.1555070209 1.5083589538 0.00D+00 + 9 2.1555070209 1.5083589538 3.73D-09 - IBO loc: largest element of C(MO, trans) C(MO) -1: 0.000000000000 - should be zero, for LMOs in the IAO basis + IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 + should be zero, for IBOs in the IAO basis IAO-IBO localized orbitals @@ -890,9 +893,59 @@ task scf property 18 -0.507592 2.000 4( 0.93) 3( 0.04) 5( 0.01) 2( 0.01) 19 -0.424380 2.000 2( 0.53) 1( 0.43) 3( 0.04) + + IBO localization (occ): IBOs will be stored + in file locorb.movecs, number + 1 to 19 + + + IBO loc: largest element in C(iao,T) S C(iao) -1: 0.00000000 + Significant deviations from zero may indicate + elevated numerical noise in the IAO generation + + non-zero singular values: 10 + + IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 + should be zero, for CMOs in the IAO basis + + iter Max. delocal Mean delocal Converge + ---- ------------ ------------ -------- + 1 5.7963239473 4.2732750386 0.00D+00 + 2 2.4941110119 2.1820228090 7.23D-01 + 3 2.1364906389 1.9920797446 4.32D-01 + 4 2.1348072188 1.9904017968 1.39D-01 + 5 2.1348013497 1.9903805756 9.02D-03 + 6 2.1348017491 1.9903804736 7.84D-04 + 7 2.1348017624 1.9903804751 5.13D-05 + 8 2.1348017624 1.9903804751 3.41D-06 + 9 2.1348017624 1.9903804751 2.26D-07 + 10 2.1348017624 1.9903804751 1.34D-08 + 11 2.1348017624 1.9903804751 5.27D-09 + + IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 + should be zero, for IBOs in the IAO basis + + IAO-IBO localized orbitals + + 1 0.209314 0.000 1( 0.55) 2( 0.44) + 2 0.251712 0.000 3( 0.64) 4( 0.25) 5( 0.07) 2( 0.03) + 3 0.441767 0.000 9( 0.69) 5( 0.30) + 4 0.571110 0.000 7( 0.57) 1( 0.42) + 5 0.576430 0.000 6( 0.58) 1( 0.41) + 6 0.588168 0.000 8( 0.57) 2( 0.42) + 7 0.612417 0.000 3( 0.61) 5( 0.34) 4( 0.04) + 8 0.678788 0.000 2( 0.50) 3( 0.47) 4( 0.02) + 9 0.845663 0.000 3( 0.59) 4( 0.40) + 10 0.862369 0.000 1( 0.50) 2( 0.50) + + + IBO localization (vir): IBOs will be stored + in file locorb.movecs, number + 20 to 29 + Exiting Localization driver routine - Task times cpu: 2.0s wall: 2.1s + Task times cpu: 1.0s wall: 1.2s NWChem Input Module @@ -914,7 +967,7 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 22 14 current total bytes 0 0 - maximum total bytes 139392 22511336 + maximum total bytes 139376 22511288 maximum total K-bytes 140 22512 maximum total M-bytes 1 23 @@ -954,10 +1007,10 @@ MA usage statistics: ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, - H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, @@ -972,4 +1025,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 2.0s wall: 2.1s + Total times cpu: 1.0s wall: 1.2s diff --git a/src/ddscf/localize.F b/src/ddscf/localize.F index 6e42a46c1b..8b0862c79a 100644 --- a/src/ddscf/localize.F +++ b/src/ddscf/localize.F @@ -276,9 +276,9 @@ c gamma_tol = 1d-10 c if (ga_nodeid() .eq. 0) then - write(6,2) - 2 format(/10x,' iter Max. delocal Mean delocal Converge'/ - $ 10x,' ---- ------------ ------------ ---------') + write(6,9001) + 9001 format(/10x,' iter Max. delocal Mean delocal Converge'/ + & 10x,' ---- ------------ ------------ --------') call util_flush(6) end if c @@ -323,9 +323,9 @@ c call ga_dgop(2, d , 1, '+') c if (ga_nodeid() .eq. 0) then - write(6,1) iter, dmax, d/dble(nloc), gamma_max - 1 format(10x, i5, 2f15.10, 1p,d12.2,d12.2) - call util_flush(6) + write(6,'(10x, i5, 2f15.10, 1p,d12.2,d12.2)') + & iter, dmax, d/dble(nloc), gamma_max + call util_flush(6) end if call ga_sync c @@ -439,8 +439,8 @@ c end if end do end do - write(6,77) s, (list(a), pop(a), a=1,nlist) - 77 format(i5, 100(2x,i4,'(',f5.2,')')) + write(6,9002) s, (list(a), pop(a), a=1,nlist) + 9002 format(i5, 100(2x,i4,'(',f5.2,')')) end do call util_flush(6) end if @@ -498,10 +498,10 @@ c u21 = util_random(12345) c if (ga_nodeid() .eq. 0) then - write(6,2) - 2 format(/10x,' iter Max. dipole2 Mean dipole2 Converge'/ - $ 10x,' ---- ------------ ------------ ---------') - call util_flush(6) + write(6,9001) + 9001 format(/10x,' iter Max. dipole2 Mean dipole2 Converge'/ + & 10x,' ---- ------------ ------------ --------') + call util_flush(6) end if c dprev = 0.0d0 @@ -544,9 +544,9 @@ c call ga_dgop(2, d , 1, '+') c if (ga_nodeid() .eq. 0) then - write(6,1) iter, dmax, d/dble(nloc), gamma_max - 1 format(10x, i5, 2f17.8, 1p,2d12.2) - call util_flush(6) + write(6,'(10x, i5, 2f17.8, 1p,2d12.2)') + & iter, dmax, d/dble(nloc), gamma_max + call util_flush(6) end if call ga_sync c @@ -663,8 +663,8 @@ c end if end do end do - write(6,77) s, (list(a), pop(a), a=1,nlist) - 77 format(i5, 100(2x,i4,'(',f5.2,')')) + write(6,9002) s, (list(a), pop(a), a=1,nlist) + 9002 format(i5, 100(2x,i4,'(',f5.2,')')) end do call util_flush(6) end if @@ -674,16 +674,19 @@ c end c c ================================================================= -c - subroutine localizeIBO(basis, minbas, - & c, nloc, iloc, nbf, nmo, - & g_c, g_smat, g_iao, mnbf, eval, occ) c -c IAO-IBO localization -c - + subroutine localizeIBO(minbas, c, g_c, nloc, nbf, mnbf, + & natoms) +c +c IBO localization. Similar to Pipek-Mezey, but in an orthonormal +c IAO basis. Analysis of the resulting IBOs is done in the calling +c routine. +c +c written by Jochen Autschbach, jochena@buffalo.edu, +c adapted from routine localizePM + implicit none - + #include "errquit.fh" #include "nwc_const.fh" #include "mafdecls.fh" @@ -692,136 +695,92 @@ c #include "bas.fh" #include "util.fh" #include "stdio.fh" -c -c Localize the nloc orbitals in iloc(*) by mixing with each other -c - integer basis, minbas, nloc, iloc(*), nbf, nmo, mnbf - double precision c(mnbf, 2), eval(nbf), occ(nbf) - integer g_c, g_smat, g_iao - integer maxat, nlist -*............................ these should be dynamically allocated ? - parameter (maxat = nw_max_atom) - integer list(maxat) - double precision pop(maxat) - integer iter, ss, s, tt, t, a, u, bflo, bfhi, natoms, geom +c subroutine arguments: + + integer minbas ! minimal basis for IAOs (in) + integer nloc ! number of orbitals to localize (in) + integer nbf ! size of AO basis (in) + integer mnbf ! size of minimal basis (in) + integer natoms ! number of atoms (in) + double precision c(nbf, 2) ! memory used for MO transformations + integer g_c ! orbital coefficients in IAO basis (inout) + +c local variables: + + integer nlist + integer iter, s, t, a, u, bflo, bfhi, geom double precision ast, bst, qast, qat, qas, gamma, cosg, sing, d, & qs, dprev, tol, dmax, gamma_tol, gamma_max, tmp double precision minval, swap integer nrot, set, pair, neven - integer ntmp1, ntmp2 logical master, debug - integer imo, jmo, kmo - - integer g_tmp1, g_tmp2, g_cibocc - - character*(11) pname - - character*(256) lmotrans - logical file_write_ga - external file_write_ga + integer g_tmp + character*(12) pname c ----------------------------------------------------------------- - pname = 'iao-ibo loc' + pname = 'iao-ibo iter' master = (ga_nodeid() .eq. 0) debug = .false. ! true, during development if (debug.and.master) write(luout,*) 'entering '//pname -c - if (.not. bas_geom(basis, geom)) call errquit - $ (pname//': basis ', 0, BASIS_ERR) + +c sanity checks, so we don't crash later: + + if (.not. bas_geom(minbas, geom)) call errquit + & (pname//': minbas ', 0, BASIS_ERR) if (.not. geom_ncent(geom, natoms)) call errquit - $ (pname//': geom',0, GEOM_ERR) -c - if (natoms.gt.maxat) call errquit - & (pname//': maxat too small ', 911, UNKNOWN_ERR) + & (pname//': geom',0, GEOM_ERR) + if (mnbf>nbf) call errquit + & (pname//': mnbf>nbf', 0, UNKNOWN_ERR) + if (nloc>nbf) call errquit + & (pname//': nloc>nbf', 0, UNKNOWN_ERR) + if (nloc>mnbf) call errquit + & (pname//': nloc>mnbf', 0, UNKNOWN_ERR) -c note sure if we need this for sure, but later we assume this - if (nloc.gt.mnbf) call errquit - & (pname//': nloc > mnbf', 66, UNKNOWN_ERR) - if (nloc.gt.nbf) call errquit - & (pname//': nloc > nbf', 66, UNKNOWN_ERR) - - -c DEBUG some things related to the basis function centers +c DEBUG some things related to the minimal basis centers if (debug) then do a = 1, natoms - if (.not. bas_ce2bfr(basis, a, bflo, bfhi)) - $ call errquit('localized: basis ', 0, BASIS_ERR) - if (master) then - write(luout,'(1x,a,3i4)') 'ao basis, atom = ', a, bflo, bfhi - end if if (.not. bas_ce2bfr(minbas, a, bflo, bfhi)) - & call errquit('localized: basis ', 0, BASIS_ERR) + & call errquit(pname//': minbas', 0, BASIS_ERR) if (master) then - write(luout,'(1x,a,3i4)') 'minbas , atom = ', a, bflo, bfhi + write(luout,'(1x,a,3i4)') 'minbas, atom = ', a, bflo, bfhi end if end do end if ! debug -c transform the set of occupied MOs to be localized to the IAO basis -c via C(iao, trans) S C(MO) - - if (.not. ga_create(MT_DBL, mnbf, nloc , 'loc:cibocc', - & mnbf, 0, g_cibocc)) call errquit(pname//': cibocc',0, GA_ERR) - - if (.not. ga_create(MT_DBL, nbf, nloc , 'loc:tmp1', - & nbf, 0, g_tmp1)) call errquit(pname//': tmp1',0, GA_ERR) - - call ga_dgemm('n', 'n', nbf, nloc, nbf, - & 1.0d0, g_smat, g_c, 0.0d0, g_tmp1) - - call ga_dgemm('t', 'n', mnbf, nloc, nbf, - & 1.0d0, g_iao, g_tmp1, 0.0d0, g_cibocc) - - if (.not. ga_destroy(g_tmp1)) - & call errquit(pname//': ga_destroy failed g_tmp1',0, GA_ERR) - -c if (debug) call ga_print(g_cibocc) - - if (debug .and. master) write(luout,*) 'cibocc done' - -c save a copy of the starting MOs for later - - if (.not.ga_duplicate(g_cibocc, g_tmp2, 'g_tmp2')) call - & errquit(pname//': ga_dup cibocc', 0, GA_ERR) - - call ga_copy(g_cibocc, g_tmp2) - c the MOs in the orthonormal IAO basis must form an orthogonal c matrix. test that before localization, and again later - if (.not. ga_create(MT_DBL, nloc, nloc , 'loc:tmp1', - & mnbf, 0, g_tmp1)) call errquit(pname//': tmp1',0, GA_ERR) + if (.not. ga_create(MT_DBL, nloc, nloc , 'ibo:tmp', + & 0, 0, g_tmp)) call errquit(pname//': tmp',0, GA_ERR) - call ga_dgemm('t', 'n', nloc, nloc, mnbf, - & 1.0d0, g_cibocc, g_cibocc, 0.0d0, g_tmp1) + call ga_dgemm('t', 'n', nloc, nloc, mnbf, + & 1.0d0, g_c, g_c, 0.0d0, g_tmp) - call ga_add_todiag(g_tmp1, -1.0d0) + call ga_add_todiag(g_tmp, -1.0d0) - call ga_maxelt(g_tmp1, tmp) + call ga_maxelt(g_tmp, tmp) if (master) then - write(luout,'(/1x,a,1x,f18.12)') - & 'IBO loc: largest element of C(MO, trans) C(MO) -1: ', + write(luout,'(/1x,a,1x,f18.8)') + & 'IBO loc: largest element in C(MO,T) C(MO) -1: ', & tmp write(luout,'(1x,a)') & 'should be zero, for CMOs in the IAO basis' end if - if (.not. ga_destroy(g_tmp1)) - & call errquit(pname//': ga_destroy failed g_tmp1',0, GA_ERR) + if (.not. ga_destroy(g_tmp)) + & call errquit(pname//': ga_destroy failed g_tmp',0, GA_ERR) - -c tol = 1d-8 gamma_tol = 1d-10 c if (master) then - write(luout,2) - 2 format(/10x,' iter Max. delocal Mean delocal Converge'/ - $ 10x,' ---- ------------ ------------ ---------') - call util_flush(luout) + write(luout,9001) + 9001 format(/10x,' iter Max. delocal Mean delocal Converge'/ + & 10x,' ---- ------------ ------------ --------') + call util_flush(luout) end if c dprev = 0.0d0 @@ -832,25 +791,24 @@ c c c Analyze convergence by forming P c - d = 0.0d0 - dmax = 0.0d0 - do ss = 1+ga_nodeid(), nloc, ga_nnodes() - s = iloc(ss) - call ga_get(g_cibocc, 1, mnbf, s, s, c(1,1), 1) - qs = 0.0d0 - do a = 1, natoms - if (.not. bas_ce2bfr(minbas, a, bflo, bfhi)) - & call errquit(pname//': basis ', 1, BASIS_ERR) - qas = 0.0d0 - do u = bflo, bfhi - qas = qas + c(u,1)*c(u,1) - end do - qs = qs + qas**2 + d = 0.0d0 + dmax = 0.0d0 + do s = 1+ga_nodeid(), nloc, ga_nnodes() + call ga_get(g_c, 1, mnbf, s, s, c(1,1), 1) + qs = 0.0d0 + do a = 1, natoms + if (.not. bas_ce2bfr(minbas, a, bflo, bfhi)) + & call errquit(pname//': basis ', 1, BASIS_ERR) + qas = 0.0d0 + do u = bflo, bfhi + qas = qas + c(u,1)*c(u,1) end do -* write(luout,*) ' ds ', s, 1.0d0/qs - dmax = max(dmax, 1.0d0/qs) - d = d + 1.0d0/qs - end do + qs = qs + qas**2 + end do +* write(luout,*) ' ds ', s, 1.0d0/qs + dmax = max(dmax, 1.0d0/qs) + d = d + 1.0d0/qs + end do c #ifdef NWCHEM_USE_GOP_ABSMAX call ga_dgop(1, gamma_max, 1, 'absmax') @@ -861,84 +819,77 @@ c call ga_dgop(1, gamma_max, 1, 'max') call ga_dgop(1, dmax, 1, 'max') #endif - call ga_dgop(2, d , 1, '+') + call ga_dgop(2, d , 1, '+') c - if (ga_nodeid() .eq. 0) then - write(luout,1) iter, dmax, d/dble(nloc), gamma_max - 1 format(10x, i5, 2f15.10, 1p,d12.2,d12.2) - call util_flush(luout) - end if - call ga_sync + if (ga_nodeid() .eq. 0) then + write(luout,'(10x, i5, 2f15.10, 1p,d12.2,d12.2)') + & iter, dmax, d/dble(nloc), gamma_max + call util_flush(luout) + end if + call ga_sync + + if (iter.gt.1 .and. gamma_max.lt.tol) goto 1000 + gamma_max = 0.0d0 + +c Loop over pairs with as much parallelism as possible + + neven = nloc + mod(nloc,2) + do set = 1, neven-1 + do pair = 1+ga_nodeid(), neven/2, ga_nnodes() + call localize_pairs(neven, set, pair, s, t) + if (t .le. nloc) then + + call ga_get(g_c, 1, mnbf, s, s, c(1,1), 1) + call ga_get(g_c, 1, mnbf, t, t, c(1,2), 1) c -** if (abs(d-dprev)/dble(nloc) .lt. tol) goto 1000 -** dprev = d - if (iter.gt.1 .and. gamma_max.lt.tol) goto 1000 - gamma_max = 0.0d0 +c Form rotation information c -c Loop over pairs with as much parallelism as possible + ast = 0.0d0 + bst = 0.0d0 + do a = 1, natoms + if (.not. bas_ce2bfr(minbas, a, bflo, bfhi)) + & call errquit(pname//': basis ', 2, + & BASIS_ERR) c - neven = nloc + mod(nloc,2) - do set = 1, neven-1 - do pair = 1+ga_nodeid(), neven/2, ga_nnodes() - call localize_pairs(neven, set, pair, ss, tt) - if (tt .le. nloc) then - s = iloc(ss) - t = iloc(tt) -* write(luout,*) nloc, neven, set, pair, ss, tt, s, t - call ga_get(g_cibocc, 1, mnbf, s, s, c(1,1), 1) - call ga_get(g_cibocc, 1, mnbf, t, t, c(1,2), 1) -c -c Form rotation information -c - ast = 0.0d0 - bst = 0.0d0 - do a = 1, natoms - if (.not. bas_ce2bfr(minbas, a, bflo, bfhi)) - & call errquit(pname//': basis ', 2, - & BASIS_ERR) -c - qast = 0.0d0 - qas = 0.0d0 - qat = 0.0d0 - do u = bflo, bfhi - qast = qast + c(u,2)*c(u,1) + c(u,1)*c(u,2) - qas = qas + c(u,1)*c(u,1) - qat = qat + c(u,2)*c(u,2) - end do - qast = qast * 0.5d0 -c -c ast = ast + qast**2 - 0.25d0*(qas - qat)**2 -c bst = bst + qast*(qas - qat) - tmp = -1.0d0*(qas**4 + qat**4) - tmp = tmp + 6.0d0*((qas**2 + qat**2)* qast**2) - tmp = tmp + qas**3 * qat + qas * qat**3 - ast = ast + 0.25d0*tmp - tmp = 4.0d0 * qast*(qas**3 - qat**3) - bst = bst + 0.25d0*tmp - end do -c - gamma = 0.25d0*acos(-ast/sqrt(ast**2+bst**2)) - gamma = sign(gamma,bst) - gamma_max = max(gamma_max, abs(gamma)) -* if (iter .eq. 1 .and. abs(gamma).lt.0.01d0) then -* gamma = (util_random(0)-0.5d0)*3.14d0 -* endif -c - if (abs(gamma) .gt. gamma_tol) then - nrot = nrot + 1 - cosg = cos(gamma) - sing = sin(gamma) -c -c Do the rotation of C -c - call drot(mnbf, c(1,1), 1, c(1,2), 1, cosg, sing) - call ga_put(g_cibocc, 1, mnbf, s, s, c(1,1), 1) - call ga_put(g_cibocc, 1, mnbf, t, t, c(1,2), 1) - end if - end if - end do - call ga_sync - end do + qast = 0.0d0 + qas = 0.0d0 + qat = 0.0d0 + do u = bflo, bfhi + qast = qast + c(u,2)*c(u,1) + c(u,1)*c(u,2) + qas = qas + c(u,1)*c(u,1) + qat = qat + c(u,2)*c(u,2) + end do + qast = qast * 0.5d0 +c +c ast = ast + qast**2 - 0.25d0*(qas - qat)**2 +c bst = bst + qast*(qas - qat) + tmp = -1.0d0*(qas**4 + qat**4) + tmp = tmp + 6.0d0*((qas**2 + qat**2)* qast**2) + tmp = tmp + qas**3 * qat + qas * qat**3 + ast = ast + 0.25d0*tmp + tmp = 4.0d0 * qast*(qas**3 - qat**3) + bst = bst + 0.25d0*tmp + end do +c + gamma = 0.25d0*acos(-ast/sqrt(ast**2+bst**2)) + gamma = sign(gamma,bst) + gamma_max = max(gamma_max, abs(gamma)) + + if (abs(gamma) .gt. gamma_tol) then + nrot = nrot + 1 + cosg = cos(gamma) + sing = sin(gamma) +c +c Do the rotation of C +c + call drot(mnbf, c(1,1), 1, c(1,2), 1, cosg, sing) + call ga_put(g_c, 1, mnbf, s, s, c(1,1), 1) + call ga_put(g_c, 1, mnbf, t, t, c(1,2), 1) + end if + end if + end do + call ga_sync + end do end do c 1000 continue @@ -947,178 +898,29 @@ c c the MOs in the orthonormal IAO basis must form an orthogonal c matrix. test that after localization - if (.not. ga_create(MT_DBL, nloc, nloc , 'loc:tmp1', - & mnbf, 0, g_tmp1)) call errquit(pname//': tmp1',0, GA_ERR) + if (.not. ga_create(MT_DBL, nloc, nloc , 'ibo:tmp', + & mnbf, 0, g_tmp)) call errquit(pname//': tmp',0, GA_ERR) - call ga_dgemm('t', 'n', nloc, nloc, mnbf, - & 1.0d0, g_cibocc, g_cibocc, 0.0d0, g_tmp1) + call ga_dgemm('t', 'n', nloc, nloc, mnbf, + & 1.0d0, g_c, g_c, 0.0d0, g_tmp) - call ga_add_todiag(g_tmp1, -1.0d0) + call ga_add_todiag(g_tmp, -1.0d0) - call ga_maxelt(g_tmp1, tmp) + call ga_maxelt(g_tmp, tmp) if (master) then - write(luout,'(/1x,a,1x,f18.12)') - & 'IBO loc: largest element of C(MO, trans) C(MO) -1: ', + write(luout,'(/1x,a,1x,f18.8)') + & 'IBO loc: largest element in C(MO,T) C(MO) -1: ', & tmp write(luout,'(1x,a)') - & 'should be zero, for LMOs in the IAO basis' + & 'should be zero, for IBOs in the IAO basis' end if -c Following steps: - -c 1. while we have array g_tmp1 allocated, also calculate the -c localization transform. The starting MOs were saved in g_tmp2 in -c the IAO basis + if (.not. ga_destroy(g_tmp)) + & call errquit(pname//': ga_destroy failed g_tmp',0, GA_ERR) -c 2. calculate LMO energies and order the LMO set by energy + return + end -c 3. save the localization transform to a file, instead of -c generating it again in the calling routine and saving it from -c there - -c 4. We then transform the CMOs to re-ordered LMOs in the -c AO basis and store the transformed MOs back in g_c - - -c CMOs(iao, trans) * LMOs(iao) = localization transform -> g_tmp1 - call ga_dgemm('t', 'n', nloc, nloc, mnbf, - & 1.0d0, g_tmp2, g_cibocc, 0.0d0, g_tmp1) - - if (.not. ga_destroy(g_tmp2)) - & call errquit(pname//': ga_destroy failed g_tmp2',0, GA_ERR) - -c transform MO energies. We assume that the first nloc MOs were -c localized, and that the Fock matrix was diagonal in the basis of -c input MOs. We also assume (this is tested upon entry) that -c nloc is smaller than the column sizes of arays eval, c(:,1:2) -c so we don't segfault when using c(:,:) as temp memory - - do jmo = 1,nloc - call ga_get(g_tmp1, 1, nloc, jmo, jmo, c(1,1), 1) - tmp = 0.0d0 - do imo = 1,nloc - tmp = tmp + eval(imo) * c(imo,1)**2 - end do ! jmo - c(jmo,2) = tmp ! temp storage for transformed MO energies - end do ! imo - do imo = 1,nloc - eval(imo) = c(imo,2) - end do - -c sort LMOs by energy. We'll have to do this on the master node, or -c otherwise avoid having multiple nodes working on the same data - - if (master) then - do imo = 1,nloc -1 - minval = eval(imo) -c find lowest eval(kmo) below eval(imo) - kmo = 0 - do jmo = imo+1, nloc - if (eval(jmo).lt.minval) then - kmo = jmo - minval = eval(jmo) - end if - end do -c if kmo > 0 we swap imo and jmo - if (kmo.ne.0) then - if (debug.and.master) write(luout,*) 'swap ',imo,kmo -c swap eigenvalues - swap = eval(imo) - eval(imo) = eval(kmo) - eval(kmo) = swap -c swap columns of LMO transformation - call ga_get(g_tmp1, 1, nloc, imo, imo, c(1,1), 1) - call ga_get(g_tmp1, 1, nloc, kmo, kmo, c(1,2), 1) - call ga_put(g_tmp1, 1, nloc, imo, imo, c(1,2), 1) - call ga_put(g_tmp1, 1, nloc, kmo, kmo, c(1,1), 1) -c swap LMOs in IAO basis, for the analysis below - call ga_get(g_cibocc, 1, mnbf, imo, imo, c(1,1), 1) - call ga_get(g_cibocc, 1, mnbf, kmo, kmo, c(1,2), 1) - call ga_put(g_cibocc, 1, mnbf, imo, imo, c(1,2), 1) - call ga_put(g_cibocc, 1, mnbf, kmo, kmo, c(1,1), 1) - end if - end do - end if ! master - - call ga_sync - -c write transformation to scratch file - - call util_file_name('lmotrans',.true.,.true.,lmotrans) - if(.not.file_write_ga(lmotrans,g_tmp1)) call errquit - & (pname//': could not write lmotrans',0, DISK_ERR) - - if (debug.and.master) write (luout,*) - & pname//': lmos reordered and lmotrans written' - -c transform CMOs to re-ordered LMOs - - if (.not. ga_create(MT_DBL, nbf, nloc , 'loc:tmp2', - & nbf, 0, g_tmp2)) call errquit(pname//': tmp2',0, GA_ERR) - - call ga_dgemm('n', 'n', nbf, nloc, nloc, - & 1.0d0, g_c, g_tmp1, 0.0d0, g_tmp2) - - call ga_copy(g_tmp2, g_c) - - if (debug.and.master) write (luout,*) pname//': g_c now has LMOs' - - if (.not. ga_destroy(g_tmp1)) - & call errquit(pname//': ga_destroy failed g_tmp1',0, GA_ERR) - - if (.not. ga_destroy(g_tmp2)) - & call errquit(pname//': ga_destroy failed g_tmp2',0, GA_ERR) - -c Analyze localization of each MO: -c per LMO, a list of atomic populations is printed -c in decreasing magnitude, with the polulations in parentheses - - if (master) then - write(luout,'(/1x,a/)') 'IAO-IBO localized orbitals' - do ss = 1, nloc - s = iloc(ss) - call ga_get(g_cibocc, 1, mnbf, s, s, c(1,1), 1) - nlist = 0 - do a = 1, natoms - if (.not. bas_ce2bfr(minbas, a, bflo, bfhi)) - & call errquit('localized: basis ', 3, - & BASIS_ERR) - qas = 0.0d0 - do u = bflo, bfhi - qas = qas + c(u,1)*c(u,1) - end do - if (abs(qas) .gt. 0.01d0) then - nlist = nlist + 1 - list(nlist) = a - pop(nlist) = qas - end if - end do - do u = 1, nlist - do t = 1, u-1 - if (abs(pop(t)).lt.abs(pop(u))) then - tmp = pop(u) - pop(u) = pop(t) - pop(t) = tmp - tt = list(u) - list(u) = list(t) - list(t) = tt - end if - end do - end do - write(luout,77) s, eval(s), - & occ(s),(list(a), pop(a), a=1,nlist) - 77 format(i5, 1x, f14.6,1x, f5.3, 1x,100(2x,i4,'(',f5.2,')')) - end do - write(luout,*) - call util_flush(luout) - end if - - if (.not. ga_destroy(g_cibocc)) - & call errquit(pname//': ga_destroy failed g_cibocc',0, GA_ERR) - - if (debug.and.master) write(luout,*) 'leaving '//pname - - end c c ================================================================= c diff --git a/src/property/GNUmakefile b/src/property/GNUmakefile index e85f2e9bfb..9a0611c846 100644 --- a/src/property/GNUmakefile +++ b/src/property/GNUmakefile @@ -63,6 +63,7 @@ CalcPerturbedTDPmat1.o \ CalcPerturbedTDPmat1_opt.o \ localization_driver.o \ + ibo_localization.o \ hnd_vec_write.o \ giao_b1_movecs_tools.o \ aor_r1_beta_anl_tools.o\ diff --git a/src/property/ibo_localization.F b/src/property/ibo_localization.F new file mode 100644 index 0000000000..db5b52c44b --- /dev/null +++ b/src/property/ibo_localization.F @@ -0,0 +1,967 @@ + + subroutine ibo_localization(rtdb, geom, ltyp, basis, g_movecs, + & nocc, nvir, nmo, nbf, natoms, eval, occ, c, pop, list) + +c ================================================================= +c IAO construction and generation of occupied or virtual IBOs. +c Written by J. Autschbach, jochena@buffalo.edu +c +c The formalism is described in G. Knizia, J. Chem. Theory +c Comput. 2013, 9, 4834 (with additional useful information provided +c in Senjean et al., J. Chem. Theory Comput. 2021, 17, 1337 and the +c SI of that article). What is implemented here corresponds to +c Knizia's original formulation, and the equations for p = 4 in +c Appendix D as given in the 'bugfixed' version of the article on +c the author's web page [https://sites.psu.edu/knizia/software/ +c (accessed 02/2023)]. + +c g_movecs and arrays occ and eval are for the MOs of a given +c spin (alpha or beta) + +c The localization routine called from here is in +c src/ddscf/localize.F + +c ================================================================= + + implicit none + +#include "errquit.fh" +#include "mafdecls.fh" +#include "global.fh" +#include "msgids.fh" +#include "geom.fh" +#include "rtdb.fh" +#include "bas.fh" +#include "util.fh" +#include "stdio.fh" +#include "apiP.fh" +#include "prop.fh" +#include "bgj.fh" + + +c subroutine arguments: + + integer rtdb, geom, basis + character*(3) ltyp + integer g_movecs + integer nocc, nvir, nmo, nbf, natoms + double precision eval(nbf), occ(nbf), c(nbf,2) + double precision pop(natoms) + integer list(natoms) + +c local GA handles: + + integer g_s2, g_s12, g_p12, g_p21 + integer g_ctilde, g_iao, g_mo + integer g_temp, g_tmp1, g_tmp2, g_cib, g_u, g_vt + integer g_smat + +c local variables: + + logical master, debug + integer dbg, info + + integer ncore, imo, jmo, kmo + + integer n1, n2, nsing, noff + + integer s, nlist, a, i, t, tt, u, bflo, bfhi + + double precision rtemp, qas + + double precision small + parameter (small=1d-8) + + integer + & mnbf, iao_mxprim, iao_mxang, iao_mxcont, + & iao_mxnbf_cn, iao_mxnbf_ce, iao_nshells, + & minbas + + double precision minval, swap + integer l_val, k_val + + logical int_normalize + external int_normalize + + integer ga_create_atom_blocked + external ga_create_atom_blocked + + + character*(256) lmotrans + logical file_write_ga + external file_write_ga + + character*(16) pname + +c ================================================================= + + pname = 'ibo_localization' + + dbg = 0 + master = ga_nodeid().eq.0 + debug = (dbg>0) .and. master ! .true. during development + + if (ltyp.ne.'occ' .and. ltyp.ne.'vir') call errquit + & (pname//': loc. type unknown', 0, BASIS_ERR) + + if(debug) then + if (ltyp.eq.'occ') write (luout,*) + & 'entering occupied IBO localization' + if (ltyp.eq.'vir') write (luout,*) + & 'entering virtual IBO localization' + end if + + if (.not. geom_num_core(rtdb, geom, 'ddscf', ncore)) ncore = 0 + + if (debug) write (luout,*) 'ncore = ',ncore + + + +c ------------------------------ +c construct IAOs in the AO basis +c ------------------------------ + +c Note: +c Basis 1 is the AO basis used in the SCF calculation +c Basis 2 is the minimal auxiliary basis + +c AO Overlap Matrix S1 -> g_smat: + + g_smat = ga_create_atom_blocked(geom, basis, 'loc:smat') + call ga_zero(g_smat) + call int_1e_ga(basis, basis, g_smat, 'overlap', .false.) + +c auxiliary basis overlap S2 -> g_s2 basis needs to defined in +c the input as "iao basis". we will now create the basis here and +c then calculate the overlap and the mixed ao-iao basis overlap +c S12 + + if (.not. bas_create(minbas, 'iao basis')) + & call errquit(pname//': cannot create iao bas', 86, BASIS_ERR) + + if (.not. bas_rtdb_load(rtdb, geom, minbas, 'iao basis')) + & call errquit(pname//': iao basis not present', 86, BASIS_ERR) + + if (.not. int_normalize(rtdb,minbas)) + & call errquit(pname//': int_normalize iao', 86, INT_ERR) + + if (.not. bas_numbf(minbas, mnbf)) + & call errquit(pname//': bas err iao mnbf', 86, BASIS_ERR) + + if (.not. bas_nprim_cn_max(minbas,iao_mxprim)) + & call errquit(pname//': bas err iao mxprim', 86, BASIS_ERR) + + if (.not. bas_high_angular(minbas,iao_mxang)) + & call errquit(pname//': bas err iao mxang', 86, BASIS_ERR) + + if (.not. bas_ncontr_cn_max(minbas,iao_mxcont)) + & call errquit(pname//': bas err iao mxcont', 86, BASIS_ERR) + + if (.not. bas_nbf_cn_max(minbas,iao_mxnbf_cn)) + & call errquit(pname//': bas err iao mcnbf_cn', 86, BASIS_ERR) + + if (.not. bas_nbf_ce_max(minbas,iao_mxnbf_ce)) + & call errquit(pname//': bas err iao mxnbf_ce', 86, BASIS_ERR) + + if (.not. bas_numcont(minbas,iao_nshells)) + & call errquit(pname//': bas err iao nshells', 86, BASIS_ERR) + +c not sure if it makes much sense in case the minimal basis for +c the IAOs is larger than our regular basis, so let's check that +c here and exit with an error if nbf < mnbf + + if (nbf.lt.mnbf) call errquit + & (pname//': nbf < mnbf. cannot handle!', 66, UNKNOWN_ERR) + +c create overlap for minbas, and the mixed basis-minbas +c overlap S12. +c Then we calculate the projectors P12 and P21 +c via solving S1 P12 = S12 for P12 etc. + + g_s2 = ga_create_atom_blocked(geom, minbas, 'loc:s2') + call ga_zero(g_s2) + call int_1e_ga(minbas, minbas, g_s2, 'overlap', .false.) + + if (.not. ga_create(MT_DBL, nbf, mnbf, 'loc:s12', + & nbf, 0, g_s12)) call errquit(pname//': S12',61, GA_ERR) + + call ga_zero(g_s12) + call int_1e_ga(basis, minbas, g_s12, 'overlap', .false.) + + if (.not.ga_duplicate(g_s12, g_p12, 'g_p12')) call + & errquit(pname//': ga_dup P12',62,GA_ERR) + + call ga_copy(g_s12, g_p12) + +#ifdef SCALAPACK + info = ga_solve(g_smat, g_p12) + if (debug) write(luout,*) + & 'info from ga_solve P12:', info +#else + if (debug) write(luout,*) 'call 1 ma_solve' + call ma_solve(g_smat, g_p12) +#endif + + if (.not. ga_create(MT_DBL, mnbf, nbf, 'loc:p21', + & mnbf, 0, g_p21)) call errquit(pname//': P21',63, GA_ERR) + + call ga_transpose(g_s12, g_p21) + if (debug) write(luout,*) 'P12 assembled' + +c S12 no longer needed + if (.not. ga_destroy(g_s12)) + & call errquit(pname//': ga_destroy failed g_s12',61, GA_ERR) + +c : scalapack throws a 'ga_to_SL: rows/cols error' so we're using +c ma_solve for the time being +c#ifdef SCALAPACK +c info = ga_solve(g_s2, g_p21) +c if (debug) write(luout,*) +c & 'info from ga_solve P21:', info +c#else + if (debug) write(luout,*) 'call 2 ma_solve' + call ma_solve(g_s2, g_p21) +c#endif + +c g_s2 no longer needed + if (.not. ga_destroy(g_s2)) call errquit( + & pname//': error destroying g_s2',0, GA_ERR) + + if (dbg>1) then + call ga_print(g_p12) + call ga_print(g_p21) + end if + +c store P12 * P21 in array g_temp; we'll need it soon + + if (.not.ga_duplicate(g_smat, g_temp, 'g_temp')) call + & errquit(pname//': ga_dup temp', 71, GA_ERR) + + call ga_dgemm('n', 'n', nbf, nbf, mnbf, + & 1.0d0, g_p12, g_p21, 0.0d0, g_temp) + + if (debug) write (luout,*) 'p12 p21 -> temp' + +c P21 is no longer needed + + if (.not. ga_destroy(g_p21)) + & call errquit(pname//': ga_destroy failed g_p21',61, GA_ERR) + +c construct IAOS from occ. MOs: + +c copy the relevant CMOs to g_mo + + if (.not. ga_create(MT_DBL, nbf, nocc, 'loc:g_mo', + & nbf, 0, g_mo)) call errquit(pname//': g_mo',0, GA_ERR) + + call ga_copy_patch('n', + & g_movecs, 1, nbf, 1, nocc, + & g_mo, 1, nbf, 1, nocc) + + if (debug) write (luout,*) 'movecs(occ) -> mo' + +c create C-tilde from Appendix C of Knizia's IBO paper. g_temp +c holds P12 * P21; we won't need it after the next matrix +c multiplication + + if (.not. ga_create(MT_DBL, nbf, nocc, 'loc:ctilde', + & nbf, 0, g_ctilde)) call errquit('loc_driver: sc',0, GA_ERR) + + call ga_dgemm('n', 'n', nbf, nocc, nbf, + & 1.0d0, g_temp, g_mo, 0.0d0, g_ctilde) + + if (.not. ga_destroy(g_temp)) + & call errquit(pname//': ga_destroy failed g_temp',71, GA_ERR) + + if (debug) write (luout,*) 'pre sym_orth 1' + call sym_orth(g_ctilde, g_smat, nbf, nocc) + + if (dbg>1) call ga_print(g_ctilde) + +c now assemble the matrix products to form matrix A from Appendix +c C of the IBO paper. The result will be accumulated in array +c g_iao which are the IAOs in basis 1. The shape of the array is +c the same as P12 + + if (.not.ga_duplicate(g_smat, g_tmp1, 'g_tmp1')) call + & errquit(pname//': ga_dup tmp1', 72, GA_ERR) + + if (.not.ga_duplicate(g_smat, g_tmp2, 'g_tmp2')) call + & errquit(pname//': ga_dup tmp2', 72, GA_ERR) + + if (.not.ga_duplicate(g_smat, g_temp, 'g_temp')) call + & errquit(pname//': ga_dup temp', 72, GA_ERR) + + if (.not.ga_duplicate(g_p12, g_iao, 'g_iao')) call + & errquit(pname//': ga_dup iao', 72, GA_ERR) + + +c C * C(T) + call ga_dgemm('n', 't', nbf, nbf, nocc, + & 1.0d0, g_mo, g_mo, 0.0d0, g_temp) + +c C * C(T) * S1 -> tmp1 + call ga_dgemm('n', 'n', nbf, nbf, nbf, + & 1.0d0, g_temp, g_smat, 0.0d0, g_tmp1) + +c tilde-C * tilde-C(T) + call ga_dgemm('n', 't', nbf, nbf, nocc, + & 1.0d0, g_ctilde, g_ctilde, 0.0d0, g_temp) + +c tilde-C * tilde-C(T) * S1 -> tmp2 + call ga_dgemm('n', 'n', nbf, nbf, nbf, + & 1.0d0, g_temp, g_smat, 0.0d0, g_tmp2) + +c C * C(T) * S1 * tilde-C * tilde-C(T) * S1 + + call ga_dgemm('n', 'n', nbf, nbf, nbf, + & 1.0d0, g_tmp1, g_tmp2, 0.0d0, g_temp) + +c multiply prev. result by P12 and store in g_iao + + call ga_dgemm('n', 'n', nbf, mnbf, nbf, + & 1.0d0, g_temp, g_p12, 0.0d0, g_iao) + +c form C * C(T) -1 + call ga_add_todiag(g_tmp1, -1.0d0) + +c form tilde-C * tilde-C(T) -1 + call ga_add_todiag(g_tmp2, -1.0d0) + +c multiply the two prev. results with each other, then multiply +c the result with P12 and add to g_iao + + call ga_dgemm('n', 'n', nbf, nbf, nbf, + & 1.0d0, g_tmp1, g_tmp2, 0.0d0, g_temp) + + call ga_dgemm('n', 'n', nbf, mnbf, nbf, + & 1.0d0, g_temp, g_p12, 1.0d0, g_iao) + +c g_ctilde no longer needed + + if (.not. ga_destroy(g_ctilde)) + & call errquit(pname//': ga_destroy failed ctilde',62, GA_ERR) + +c delete temp arrays before calling sym_orth, which allocates its +c own temp memory + + if (.not. ga_destroy(g_tmp1)) + & call errquit(pname//': ga_destroy failed g_tmp1',71, GA_ERR) + + if (.not. ga_destroy(g_tmp2)) + & call errquit(pname//': ga_destroy failed g_tmp2',71, GA_ERR) + + if (.not. ga_destroy(g_temp)) + & call errquit(pname//': ga_destroy failed g_temp',71, GA_ERR) +c last step: orthonormalize g_iao + + if (debug) write (luout,*) 'pre sym_orth 2' + call sym_orth(g_iao, g_smat, nbf, mnbf) + + call ga_sync + + if (dbg>1) call ga_print(g_iao) + +c check orthogonality of IAOs w.r.t. metric S1 +c g_p12 is used for scratch + + if (.not. ga_create(MT_DBL, mnbf, mnbf, 'g_temp', + & mnbf, 0, g_temp)) call errquit(pname//': temp',73, GA_ERR) + + call ga_dgemm('n', 'n', nbf, mnbf, nbf, + & 1.0d0, g_smat, g_iao, 0.0d0, g_p12) + + call ga_dgemm('t', 'n', mnbf, mnbf, nbf, + & 1.0d0, g_iao, g_p12, 0.0d0, g_temp) + + if (dbg>1) call ga_print(g_temp) + + call ga_add_todiag(g_temp, -1.0d0) + + call ga_maxelt(g_temp, rtemp) + if (master) then + write(luout,'(/1x,a,1x,f18.8)') + & 'IBO loc: largest element in C(iao,T) S C(iao) -1: ', + & rtemp + write(luout,'(1x,a/1x,a/)') + & 'Significant deviations from zero may indicate', + & 'elevated numerical noise in the IAO generation' + end if + + if (.not. ga_destroy(g_temp)) + & call errquit(pname//': ga_destroy failed g_temp',73, GA_ERR) + +c g_p12 no longer needed + + if (.not. ga_destroy(g_p12)) + & call errquit(pname//': ga_destroy failed g_p12',61, GA_ERR) + +c --------------------------------------------------------------- +c IAOs are now in array g_iao. Next, generate occupied or virtual +c IBOs, depending on the input settings (ltyp) +c --------------------------------------------------------------- + + if (ltyp.eq.'occ') then + +c ----------------------- +c generate occupied IBOs: +c ----------------------- + +c note: g_mo already holds the occupied MOs + + if (debug) then + write(luout,*) 'movecs(occ) -> mo' + end if + +c few more sanity check, just in case + if (nocc.gt.mnbf) call errquit + & (pname//': nocc > mnbf', 66, UNKNOWN_ERR) + if (nocc.gt.nbf) call errquit + & (pname//': nocc > nbf', 66, UNKNOWN_ERR) + +c transform the set of occupied MOs to be localized to the IAO +c basis via C(iao,T) S C(MO) + + if (.not. ga_create(MT_DBL, mnbf, nocc , 'loc:cib', + & mnbf, 0, g_cib)) + & call errquit(pname//': cib',0, GA_ERR) + + if (.not. ga_create(MT_DBL, nbf, nocc , 'loc:tmp1', + & 0, 0, g_tmp1)) call errquit(pname//': tmp1',0, GA_ERR) + + call ga_dgemm('n', 'n', nbf, nocc, nbf, + & 1.0d0, g_smat, g_mo, 0.0d0, g_tmp1) + + call ga_dgemm('t', 'n', mnbf, nocc, nbf, + & 1.0d0, g_iao, g_tmp1, 0.0d0, g_cib) + + if (.not. ga_destroy(g_tmp1)) + & call errquit(pname//': ga_destroy failed g_tmp1',0, GA_ERR) + + if (dbg>1) call ga_print(g_cib) + + if (debug) write(luout,*) 'cib done' + +c save a copy of the starting MOs for later + + if (.not.ga_duplicate(g_cib, g_tmp2, 'g_tmp2')) call + & errquit(pname//': ga_dup cib', 0, GA_ERR) + + call ga_copy(g_cib, g_tmp2) + +c perform localization of the MOs in IAO basis: + + call localizeIBO(minbas, c, g_cib, nocc, nbf, mnbf, + & natoms) + + + else if (ltyp.eq.'vir') then + +c ---------------------- +c generate virtual IBOs: +c ---------------------- + +c store the virtual MOs in g_mo. The array is allocated, so we +c destroy it frst + + if (.not. ga_destroy(g_mo)) call errquit( + & pname//': error destroying g_mo',1, GA_ERR) + + if (.not. ga_create(MT_DBL, nbf, nvir, 'loc:g_mo', + & nbf, 0, g_mo)) call errquit(pname//': g_mo',1, GA_ERR) + + call ga_copy_patch('n', + & g_movecs, 1, nbf, nocc+1, nmo, + & g_mo, 1, nbf, 1, nvir) + +c sanity check: for virtual localization, assume no. of +c virtuals >= (mnbf-nocc) + + if (nvir.lt.(mnbf-nocc)) call errquit + & (pname//': nvir < mnbf-nocc. Cannot handle', 66, + & UNKNOWN_ERR) + + if (debug) then + write(luout,*) 'movecs(vir) -> mo' + write(luout,*) 'nocc, nvir, nmo, nbf, mnbf', + & nocc, nvir, nmo, nbf, mnbf + end if + +c transform the set of virtual MOs to the IAO basis +c via C(iao,T) S C(MO), store in g_tmp2 (and keep the array) + + if (.not. ga_create(MT_DBL, mnbf, nvir , 'loc:tmp2', + & 0, 0, g_tmp2)) call errquit(pname//': tmp2',0, GA_ERR) + + if (.not. ga_create(MT_DBL, nbf, nvir , 'loc:tmp1', + & 0, 0, g_tmp1)) call errquit(pname//': tmp1',0, GA_ERR) + + call ga_dgemm('n', 'n', nbf, nvir, nbf, + & 1.0d0, g_smat, g_mo, 0.0d0, g_tmp1) + + call ga_dgemm('t', 'n', mnbf, nvir, nbf, + & 1.0d0, g_iao, g_tmp1, 0.0d0, g_tmp2) + + if (.not. ga_destroy(g_tmp1)) + & call errquit(pname//': ga_destroy failed g_tmp1',0, GA_ERR) + + if (debug .and. master) write(luout,*) 'cib before svd' + +c now perform SVD on the matrix C(vir) that we just calculated and +c stored in array g_tmp2. The "eigenvector" matrix U gives the +c true virtual MOs in the IAO basis that we want to localize + +c #(sing. values) = min(mnbf,nvir) = mnbf , assuming virtuals. +c The non-zero singular values must number mnbf - nocc, which +c means we will localize a number of virtuals that's smaller than +c nvir and also smaller than min(mnbf,nvir). + + nsing=min(mnbf,nvir) + + if (.not. ma_push_get(MT_DBL, nsing, 'svd-vals', l_val, k_val)) + & call errquit(pname//': svd-vals', nsing, MA_ERR) + + if (.not. ga_create(MT_DBL, mnbf, nsing,'g_u', 0, 0, g_u)) + & call errquit(pname//': svd-U', mnbf*nsing, GA_ERR) + + if (.not. ga_create(MT_DBL, nsing, nvir, 'g_vt',0, 0, g_vt)) + & call errquit(pname//': svd-vT', nsing*nvir, GA_ERR) + + if (debug) write(luout,*) 'svd: m,n,nsing=',mnbf,nvir,nsing + + call wrap_dgesvd(g_tmp2, g_u, g_vt, dbl_mb(k_val)) + +c wrap_dgesvd leaves the content of the array in arg 1 intact, no +c matter what the options in the call to dgesvd are inside the +c routine, so g_tmp2 still contains the initial (redundant) +c virtual MO set expressed in the IAO basis. We'll use it later. + + if (debug) then + write(luout,*) pname//' singular values:' + do imo = 1,mnbf + write(luout,*) imo, dbl_mb(k_val+imo-1) + end do + end if + +c count the non-zero singular values: re-define nsing + + nsing = 0 + do imo = 1,mnbf + if (dbl_mb(k_val+imo-1) .gt.small) nsing = nsing+1 + end do + if (master) write(luout,'(1x,a,i10)') + & 'non-zero singular values: ',nsing + +c we should have as many non-zero singlular values as we have +c additional IAOs beyond the number of occupied MOs. Check that, +c and print a warning if the values differ. + + if (nsing .ne. (mnbf-nocc)) then + if (master) + & write(luout,'(/1x,a/1x,a/1x,a/1x,a,i6/1x,a,i6/1x,a)') + & 'WARNING: number of non-zero singular values differs from', + & ' the number of IAOs minus the number of occupied MOs.', + & ' Will continue suspiciously!', + & ' nsing : ', nsing, + & ' mnbf - nocc : ', mnbf - nocc, + & ' The numbers in the two previous lines should be the same.' + end if + +c array g_cib will hold the left-singular vectors corresponding to +c non-zero singlular values. Since dgesvd returns them in +c descending order, and they are by definition positive, we simply +c take the first nsing vectors + + if (.not. ga_create(MT_DBL, mnbf, nsing,'loc:cib', 0, 0, g_cib)) + & call errquit(pname//': cib', mnbf*nsing, GA_ERR) + + call ga_copy_patch('n', + & g_u, 1, mnbf, 1, nsing, + & g_cib, 1, mnbf, 1, nsing ) + +c dellocate memory used for SVD + + if (.not. ga_destroy(g_vt)) + & call errquit(pname//': ga_destroy failed g_vt',0, GA_ERR) + + if (.not. ga_destroy(g_u)) + & call errquit(pname//': ga_destroy failed g_u',0, GA_ERR) + + if (.not. ma_pop_stack(l_val)) call errquit( + & pname//': error MA pop svd-vals',0, MA_ERR) + + if (dbg>1) call ga_print(g_cib) + + if (debug) write(luout,*) 'cib done' + +c perform localization of the MOs in IAO basis: + + call localizeIBO(minbas, c, g_cib, nsing, nbf, mnbf, + & natoms) + + end if ! ltyp occ or vir + +c localization interations done + +c calculate the localization transform. The starting MOs were +c saved in g_tmp2 in the IAO basis +c CMOs(iao,T) * LMOs(iao) = localization transform -> g_tmp1 + + if (ltyp.eq.'occ') then + + if (.not. ga_create(MT_DBL, nocc, nocc, 'loc:tmp1', + & 0, 0, g_tmp1)) call errquit(pname//': tmp1',0, GA_ERR) + + n1 = nocc ! dimensioning used later + n2 = nocc + noff = 0 + + call ga_dgemm('t', 'n', nocc, nocc, mnbf, + & 1.0d0, g_tmp2, g_cib, 0.0d0, g_tmp1) + + if (debug) write(luout,*) 'ibo occ: transformation in g_tmp1' + + elseif (ltyp.eq.'vir') then + + n1 = nvir ! dimensioning used later + n2 = nsing + noff = nocc ! offset for virtual orbitals + + if (.not. ga_create(MT_DBL, nvir, nsing, 'loc:tmp1', + & 0, 0, g_tmp1)) call errquit(pname//': tmp1',0, GA_ERR) + + call ga_dgemm('t', 'n', nvir, nsing, mnbf, + & 1.0d0, g_tmp2, g_cib, 0.0d0, g_tmp1) + + end if ! ltyp + + if(noff+n1 > nbf) call errquit (pname// + & ': noff + n1 > nbf', noff, UNKNOWN_ERR) + + if (.not. ga_destroy(g_tmp2)) + & call errquit(pname//': ga_destroy failed g_tmp2',0, GA_ERR) + +c transform MO energies. We assume that the Fock matrix was diagonal +c in the basis of input MOs. We also assume that the loop dimensions +c do not exceed the capacity of array c(:,:) + + do jmo = 1,n2 + call ga_get(g_tmp1, 1, n1, jmo, jmo, c(1,1), 1) + rtemp = 0.0d0 + do imo = 1,n1 + rtemp = rtemp + eval(imo+noff) * c(imo,1)**2 + end do ! jmo + c(jmo,2) = rtemp ! transformed MO energies + end do ! imo + do imo = 1,n2 + eval(imo+noff) = c(imo,2) + end do + + if (debug) write(luout,*) 'transformed MO energies' + +c sort IBOs by energy. We'll have to do this on the master +c node, or otherwise avoid having multiple nodes working on the +c same data + + if (master) then + do imo = 1,n2 -1 + minval = eval(imo+noff) +c find lowest eval(kmo) below eval(imo) (with offsets) + kmo = 0 + do jmo = imo+1, n2 + if (eval(jmo+noff).lt.minval) then + kmo = jmo + minval = eval(jmo+noff) + end if + end do +c if kmo > 0 we swap imo and jmo + if (kmo.ne.0) then + if (debug) write(luout,*) 'swap ',imo,kmo +c swap eigenvalues + swap = eval(imo+noff) + eval(imo+noff) = eval(kmo+noff) + eval(kmo+noff) = swap +c swap columns of LMO transformation + call ga_get(g_tmp1, 1, n1, imo, imo, c(1,1), 1) + call ga_get(g_tmp1, 1, n1, kmo, kmo, c(1,2), 1) + call ga_put(g_tmp1, 1, n1, imo, imo, c(1,2), 1) + call ga_put(g_tmp1, 1, n1, kmo, kmo, c(1,1), 1) +c swap LMOs in IAO basis, for the analysis below + call ga_get(g_cib, 1, mnbf, imo, imo, c(1,1), 1) + call ga_get(g_cib, 1, mnbf, kmo, kmo, c(1,2), 1) + call ga_put(g_cib, 1, mnbf, imo, imo, c(1,2), 1) + call ga_put(g_cib, 1, mnbf, kmo, kmo, c(1,1), 1) + end if + end do + end if ! master + + call ga_sync + +c write transformation to scratch file + + call util_file_name('lmotrans',.true.,.true.,lmotrans) + if(.not.file_write_ga(lmotrans,g_tmp1)) call errquit + & (pname//': could not write lmotrans',0, DISK_ERR) + + if (debug) write (luout,*) + & pname//': lmos reordered and lmotrans written' + +c transform CMOs to re-ordered LMOs + + if (.not. ga_create(MT_DBL, nbf, n2 , 'loc:tmp2', + & nbf, 0, g_tmp2)) call errquit(pname//': tmp2',0, GA_ERR) + + call ga_dgemm('n', 'n', nbf, n2, n1, + & 1.0d0, g_mo, g_tmp1, 0.0d0, g_tmp2) + + + if (debug) write (luout,*) pname//': g_tmp2 now has LMOs' + + if (.not. ga_destroy(g_tmp1)) + & call errquit(pname//': ga_destroy failed g_tmp1',0, GA_ERR) + +c copy the IBOs into the relevant part of movecs + + if (ltyp.eq.'occ') then + call ga_copy_patch('n', + & g_tmp2, 1, nbf, 1, nocc, + & g_movecs, 1, nbf, 1, nocc) + + else if (ltyp.eq.'vir') then + call ga_copy_patch('n', + & g_tmp2, 1, nbf, 1, nsing, + & g_movecs, 1, nbf, nocc+1, nocc+nsing) + end if + + if (debug) write (luout,*) pname//': IBOs copied to g_movecs' + + if (.not. ga_destroy(g_tmp2)) + & call errquit(pname//': ga_destroy failed g_tmp2',0, GA_ERR) + +c Analyze localization of each MO: per LMO, a list of atomic +c populations is printed in decreasing magnitude, with the +c polulations in parentheses. This code is equivalent to the on +c found in the Pipek-Mezey localization routine + + if (master) then + write(luout,'(/1x,a/)') 'IAO-IBO localized orbitals' + do s = 1, n2 + call ga_get(g_cib, 1, mnbf, s, s, c(1,1), 1) + nlist = 0 + do a = 1, natoms + if (.not. bas_ce2bfr(minbas, a, bflo, bfhi)) + & call errquit('localized: basis ', 3, + & BASIS_ERR) + qas = 0.0d0 + do u = bflo, bfhi + qas = qas + c(u,1)*c(u,1) + end do + if (abs(qas) .gt. 0.01d0) then + nlist = nlist + 1 + list(nlist) = a + pop(nlist) = qas + end if + end do + do u = 1, nlist + do t = 1, u-1 + if (abs(pop(t)).lt.abs(pop(u))) then + rtemp = pop(u) + pop(u) = pop(t) + pop(t) = rtemp + tt = list(u) + list(u) = list(t) + list(t) = tt + end if + end do + end do + write(luout,9002) s, eval(s+noff), + & occ(s+noff),(list(a), pop(a), a=1,nlist) + 9002 format(i5, 1x, f14.6,1x, f5.3, 1x,100(2x,i4,'(',f5.2,')')) + end do + write(luout,*) + call util_flush(luout) + end if + + if (.not. ga_destroy(g_cib)) + & call errquit(pname//': ga_destroy failed g_cib',0, GA_ERR) + +c deallocate remaining arrays that are no longer needed + + if (.not. ga_destroy(g_iao)) call errquit( + & pname//': error destroying g_iao',0, GA_ERR) + + if (.not. ga_destroy(g_mo)) call errquit( + & pname//': error destroying g_mo',0, GA_ERR) + +c smat not needed anymore + if (.not. ga_destroy(g_smat)) call errquit( + & pname//': error destroying g_smat',0, GA_ERR) + +c destroy minimal basis (iao basis) + if (.not.bas_destroy(minbas)) + & call errquit(pname//'iao bas_destroy failed',0,BASIS_ERR) + + if (ltyp.eq.'occ') then + n1 = 1 + n2 = nocc + else if (ltyp.eq.'vir') then + n1 = nocc + 1 + n2 = nocc + nsing + end if + + if (master) write(luout, + & '(/1x,a,a,a/1x,a/1x,i10,2x,a,1x,i10/)') + & 'IBO localization (',ltyp,'): IBOs will be stored', + & 'in file locorb.movecs, number ',n1, 'to', n2 + + return + + end + + + +c ================================================================= + + subroutine sym_orth(g_c, g_s, n1, n2) + + implicit none + +#include "global.fh" +#include "mafdecls.fh" +#include "errquit.fh" +#include "stdio.fh" +#include "numerical_constants.fh" + +c Given input vectors collected in matrix C, and a metric S, +c calculate +c C' = C times [transpose(C) S C]**(-1/2) such that +c transpose(C') S C' = unit matrix + +c matrix S is square symmetric, dimension n1, n1 +c matrix C has dimension n1, n2 + +c in the calling routine, matrix C may be allocated with more than +c n2 columns, which is the reason we use ga_copy_patch below + + integer g_c ! in/out + integer g_s ! input + + integer n1, n2 ! input + + integer g_sc, g_csc + + character*(8) pname + + logical debug + +c ----------------------------------------------------------------- + + pname = 'sym_orth' + + debug = .false. .and. ga_nodeid().eq.0 !during development + + if (debug) write(luout,*) 'entering '//pname + + if(.not.ga_create(mt_dbl,n1,n2,'g_sc',0,0,g_sc)) + & call errquit(pname//': error creating g_sc',141, GA_ERR) + + if(.not.ga_create(mt_dbl,n2,n2,'g_csc',0,0,g_csc)) + & call errquit(pname//': error creating g_csc',142, GA_ERR) + + call ga_dgemm('n','n',n1, n2, n1, 1.0d0, + & g_s, g_c, 0.0d0, g_sc) + + call ga_dgemm('t','n',n2, n2, n1, 1.0d0, + & g_c, g_sc, 0.0d0, g_csc) + + call ga_matpow(g_csc, -FP_Half, 1d-12) + + call ga_copy_patch('n', + & g_c, 1, n1, 1, n2, + & g_sc, 1, n1, 1, n2) + + call ga_dgemm('n','n',n1, n2, n2, 1.0d0, + & g_sc, g_csc, 0.0d0, g_c) + + + if (.not. ga_destroy(g_sc)) + & call errquit(pname//': error destroy g_sc',141, GA_ERR) + + if (.not. ga_destroy(g_csc)) + & call errquit(pname//': error destroy g_csc',142, GA_ERR) + + if (debug) write(luout,*) 'leaving '//pname + + return + + end + +c ================================================================= + + subroutine wrap_dgesvd(g_a, g_u, g_vt, values) + + implicit none + +#include "errquit.fh" +#include "global.fh" +#include "mafdecls.fh" + + integer g_a, g_u, g_vt + double precision values(*) + +c wrapper routine for call to dgesvd. This is similar to ga_svd_seq +c in util/ga_it2.F but some of the array dimensions had to be +c adjusted to match the usage case in the virtual IBO construction +c where m < n + + integer n, m, type, l_a, k_a, l_u, k_u, l_vt, k_vt, + & l_work, k_work, lwork, info, nsing + + character*(11) pname + +c ----------------------------------------------------------------- + + pname = 'wrap_dgesvd' + + call ga_inquire(g_a, type, m, n) + + if (type.ne.MT_DBL) then + call errquit (pname//': array type not MT_DBL', + & type, UNKNOWN_ERR) + end if + + nsing = min(m,n) + + if (ga_nodeid() .eq. 0) then + + lwork = 10*max(m,n) + if (.not. ma_push_get(type, m*n, 'svd', l_a, k_a)) + & call errquit(pname//': a',m*n, MA_ERR) + if (.not. ma_push_get(type, m*nsing, 'svd', l_u, k_u)) + & call errquit(pname//': u',m*nsing, MA_ERR) + if (.not. ma_push_get(type, nsing*n, 'svd', l_vt, k_vt)) + & call errquit(pname//': vt',nsing*n, MA_ERR) + if (.not. ma_push_get(type, lwork, 'svd', l_work, k_work)) + & call errquit(pname//': work',lwork, MA_ERR) + + call ga_get(g_a, 1, m, 1, n, dbl_mb(k_a), m) + + call dgesvd('s','s',m,n,dbl_mb(k_a),m,values, + & dbl_mb(k_u),m,dbl_mb(k_vt),nsing, + & dbl_mb(k_work),lwork,info) + + if (info.ne.0) call errquit(pname//':svd failed',info,MEM_ERR) + + call ga_put(g_u, 1, m, 1, nsing, dbl_mb(k_u), m) + call ga_put(g_vt, 1, nsing, 1, n, dbl_mb(k_vt), nsing) + + if (.not. ma_chop_stack(l_a)) call errquit(pname//': svd ma',0, + & MA_ERR) + + end if + + call ga_sync() + call ga_brdcst(1,values,nsing*8,0) + call ga_sync() + + end diff --git a/src/property/localization_driver.F b/src/property/localization_driver.F index b8ff16c6ca..cfe09c94df 100644 --- a/src/property/localization_driver.F +++ b/src/property/localization_driver.F @@ -34,8 +34,8 @@ c ================================================================== #include "apiP.fh" #include "prop.fh" #include "bgj.fh" -#include "util.fh" - +#include "util.fh" +#include "nwc_const.fh" c subroutine arguments: integer rtdb ! [input] rtdb handle @@ -46,17 +46,18 @@ c subroutine arguments: c local GA handles: integer g_uc(4), g_smat, g_sc, g_tran integer g_movecs(2), g_cmo(2), g_temp, g_tmp1, g_tmp2 - integer g_s2, g_s12, g_p12, g_p21 - integer g_ctilde, g_iao, g_mo c MA variables: integer l_c, k_c, l_sc, k_sc, l_eval, k_eval, l_occ, k_occ integer l_dip(3), k_dip(3) + integer l_pop, k_pop, l_list, k_list c other local variables: - integer nclosed(2), nopen(2), nvirt(2), ncore, - & ndens, nbf, nmo, nloc, i + integer loc_opt + + integer nclosed(2), nopen(2), nvirt(2), ncore, nocc, nvir, + & ndens, nbf, nmo, nloc, i, natoms integer info, dbg, ispin @@ -92,13 +93,8 @@ c other local variables: logical int_normalize external int_normalize -c variables for IAO basis - integer - & nbf_iao, nbf_iao_mxprim, nbf_iao_mxang, nbf_iao_mxcont, - & nbf_iao_mxnbf_cn, nbf_iao_mxnbf_ce, nshells_iao, - & minbas - character*(19) pname + character*(3) ltyp c ================================================================== @@ -124,20 +120,52 @@ c ---------------------- write (luout,9000) ! general header if (loctype.eq.1) then call util_print_centered(luout, - & 'Pipek-Mezey localization', 32, .true.) + & 'Pipek-Mezey localization', 25, .true.) elseif (loctype.eq.2) then call util_print_centered(luout, & 'Boys localization', 25, .true.) elseif (loctype.eq.3) then call util_print_centered(luout, - & 'IAO-IBO localization', 20, .true.) + & 'IAO-IBO localization', 25, .true.) else write (luout,*) 'loctype =',loctype write (luout,*) 'LocType value not supported. Exiting.' return end if end if - + +c retrieve localization option from rtdb if it exists + + if (.not. rtdb_get(rtdb, 'prop:loc_opt', mt_int, 1, + & loc_opt )) + & loc_opt = 0 + +c option is currently only implemented for IBOs: + + if (loc_opt.gt.0 .and. (loctype.ne.3)) then + if (oprint) write(luout,'(/1x,a/1x,a)') + & 'localization option not implemented for chosen loc. type', + & 'setting option to 0 ...' + loc_opt = 0 + end if + + if (oprint) then + if (loc_opt .eq.0) then + call util_print_centered(luout, + & '(occupied orbitals)', 25, .false.) + else if (loc_opt.eq.1) then + call util_print_centered(luout, + & '(virtual orbitals)', 25, .false.) + else if (loc_opt.eq.2) then + call util_print_centered(luout, + & '(occ and virt orbitals)', 25, .false.) + else + call errquit(pname//': localization option out of range', + & loc_opt, INPUT_ERR) + end if + end if + + c ------------------------------------------------------- c assemble some data: @@ -160,8 +188,19 @@ c allocate dbl_mb(leval) = orbital energies: if (debug) & write (luout,*) 'loc driver: nclosed,nopen,nvirt',nclosed(1), - & nopen(1), nvirt(1) - + & nopen(1), nvirt(1) + + natoms = 0 + + if (.not. geom_ncent(geom, natoms)) call errquit + & (pname//': geom',0, GEOM_ERR) + + if (natoms.lt.1) call errquit + & (pname//': could not get natoms from rtdb', 911, UNKNOWN_ERR) + + if (natoms.gt.nw_max_atom) call errquit + & (pname//': nw_max_atom too small ', 911, UNKNOWN_ERR) + c Skip localization if we have an open-shell system c (to be extended eventually, localizing alpha and c beta spin orbitals separately): @@ -190,9 +229,15 @@ c dynamically but for now let's make sure we don't get out of c bounds: if (nmo.gt.maxnloc) call - & errquit('loc_driver: maxnloc too small',0, BASIS_ERR) + & errquit('loc_driver: maxnloc too small',0, BASIS_ERR) + +c for the time being, we set these variables here: + + ispin = 1 + nocc = nclosed(1) + nvir = nvirt(ispin) + - c -------------------------------------------- c setup complete. Now proceed to the localization c -------------------------------------------- @@ -471,335 +516,72 @@ c smat not needed anymore if (.not. ga_destroy(g_smat)) call errquit( & 'loc_driver: error destroying g_smat',0, GA_ERR) -c ================================================================ + +c =============================================================== else if (loctype.eq.3) then -c ==================== -c IAO-IBO localization -c ==================== - -c AO Overlap Matrix S1 -> g_smat: - - g_smat = ga_create_atom_blocked(geom, basis, 'loc:smat') - call ga_zero(g_smat) - call int_1e_ga(basis, basis, g_smat, 'overlap', .false.) - -c auxiliary basis overlap S2 -> g_s2 basis needs to defined in the -c input as "iao basis". we will now create the basis here and then -c calculate the overlap and the mixed ao-iao basis overlap S12 - - if (.not. bas_create(minbas, 'iao basis')) - & call errquit(pname//': cannot create iao bas', 86, BASIS_ERR) - - if (.not. bas_rtdb_load(rtdb, geom, minbas, 'iao basis')) - & call errquit(pname//': iao basis not present', 86, BASIS_ERR) - - if (.not. int_normalize(rtdb,minbas)) - & call errquit(pname//': int_normalize failed iao', 86, INT_ERR) - - if (.not. bas_numbf(minbas, nbf_iao)) - & call errquit(pname//': bas error nbf_iao', 86, BASIS_ERR) - - if (.not. bas_nprim_cn_max(minbas,nbf_iao_mxprim)) - & call errquit(pname//': bas error iao mxprim', 86, BASIS_ERR) - - if (.not. bas_high_angular(minbas,nbf_iao_mxang)) - & call errquit(pname//': bas error iao mxang', 86, BASIS_ERR) - - if (.not. bas_ncontr_cn_max(minbas,nbf_iao_mxcont)) - & call errquit(pname//': bas error iao mxcont', 86, BASIS_ERR) - - if (.not. bas_nbf_cn_max(minbas,nbf_iao_mxnbf_cn)) - & call errquit(pname//': bas error iao mcnbf_cn', 86, BASIS_ERR) - - if (.not. bas_nbf_ce_max(minbas,nbf_iao_mxnbf_ce)) - & call errquit(pname//': bas error iao mxnbf_ce', 86, BASIS_ERR) - - if (.not. bas_numcont(minbas,nshells_iao)) - & call errquit(pname//': bas error iao nshells', 86, BASIS_ERR) - -c create overlap for minbas, and the mixed basis-minbas -c overlap S12. -c Then we calculate the projectors P12 and P21 -c via solving S1 P12 = S12 for P12 etc. - - g_s2 = ga_create_atom_blocked(geom, minbas, 'loc:s2') - call ga_zero(g_s2) - call int_1e_ga(minbas, minbas, g_s2, 'overlap', .false.) - - if (.not. ga_create(MT_DBL, nbf, nbf_iao, 'loc:s12', - & nbf, 0, g_s12)) call errquit(pname//': S12',61, GA_ERR) - - call ga_zero(g_s12) - call int_1e_ga(basis, minbas, g_s12, 'overlap', .false.) - - if (.not.ga_duplicate(g_s12, g_p12, 'g_p12')) call - & errquit(pname//': ga_dup P12',62,GA_ERR) - - call ga_copy(g_s12, g_p12) - -#ifdef SCALAPACK - info = ga_solve(g_smat, g_p12) - if (debug) write(luout,*) - & 'info from ga_solve P12:', info -#else - if (debug) write(luout,*) 'call 1 ma_solve' - call ma_solve(g_smat, g_p12) -#endif - - if (.not. ga_create(MT_DBL, nbf_iao, nbf, 'loc:p21', - & nbf_iao, 0, g_p21)) call errquit(pname//': P21',63, GA_ERR) - - call ga_transpose(g_s12, g_p21) - if (debug) write(luout,*) 'P12 assembled' - -c S12 no longer needed - if (.not. ga_destroy(g_s12)) - & call errquit(pname//': ga_destroy failed g_s12',61, GA_ERR) - -c : scalapack throws a 'ga_to_SL: rows/cols error' so we're using -c ma_solve for the time being -c#ifdef SCALAPACK -c info = ga_solve(g_s2, g_p21) -c if (debug) write(luout,*) -c & 'info from ga_solve P21:', info -c#else - if (debug) write(luout,*) 'call 2 ma_solve' - call ma_solve(g_s2, g_p21) -c#endif - -c g_s2 no longer needed - if (.not. ga_destroy(g_s2)) call errquit( - & pname//': error destroying g_s2',0, GA_ERR) - - if (dbg>1) then - call ga_print(g_p12) - call ga_print(g_p21) - end if - -c store P12 * P21 in array g_temp; we'll need it soon - - if (.not.ga_duplicate(g_smat, g_temp, 'g_temp')) call - & errquit(pname//': ga_dup temp', 71, GA_ERR) - - call ga_dgemm('n', 'n', nbf, nbf, nbf_iao, - & 1.0d0, g_p12, g_p21, 0.0d0, g_temp) - - if (debug) write (luout,*) 'p12 p21 -> temp' - -c P21 is no longer needed - - if (.not. ga_destroy(g_p21)) - & call errquit(pname//': ga_destroy failed g_p21',61, GA_ERR) - -c we will localize the doubly occupied orbitals, assuming a -c closed-shell calculation and no designated core -c corbitals. Eventually, this will need to be extended to a loop -c over spins, for unrestricted SCF, and we may want to add -c localization of the virtual space, too - - if (.not. geom_num_core(rtdb, geom, 'ddscf', ncore)) ncore = 0 - - if (debug) write (luout,*) 'ncore = ',ncore - - ispin = 1 - - do i = 1, nclosed(ispin) - iloc(i) = i - end do - nloc = nclosed(ispin) - -c copy the relevant CMOs to g_mo - - if (.not. ga_create(MT_DBL, nbf, nloc, 'loc:g_mo', - & nbf, 0, g_mo)) call errquit(pname//': g_mo',0, GA_ERR) - - call ga_copy_patch('n', - & g_movecs(ispin), 1, nbf, 1, nloc, - & g_mo, 1, nbf, 1, nloc) - - if (debug) write (luout,*) 'movecs -> mo' - -c create C-tilde from Appendix C of Knizia's IBO paper. g_temp -c holds P12 * P21; we won't need it after the next matrix -c multiplication - - if (.not. ga_create(MT_DBL, nbf, nloc, 'loc:ctilde', - & nbf, 0, g_ctilde)) call errquit('loc_driver: sc',0, GA_ERR) - - call ga_dgemm('n', 'n', nbf, nloc, nbf, - & 1.0d0, g_temp, g_mo, 0.0d0, g_ctilde) - - if (.not. ga_destroy(g_temp)) - & call errquit(pname//': ga_destroy failed g_temp',71, GA_ERR) - - if (debug) write (luout,*) 'pre sym_orth 1' - call sym_orth(g_ctilde, g_smat, nbf, nloc) - - if (dbg>1) call ga_print(g_ctilde) - -c now assemble the matrix products to form matrix A from Appendix -c C of the IBO paper. The result will be accumulated in array -c g_iao which are the IAOs in basis 1. The shape of the array is -c the same as P12 - - if (.not.ga_duplicate(g_smat, g_tmp1, 'g_tmp1')) call - & errquit(pname//': ga_dup tmp1', 72, GA_ERR) - - if (.not.ga_duplicate(g_smat, g_tmp2, 'g_tmp2')) call - & errquit(pname//': ga_dup tmp2', 72, GA_ERR) - - if (.not.ga_duplicate(g_smat, g_temp, 'g_temp')) call - & errquit(pname//': ga_dup temp', 72, GA_ERR) - - if (.not.ga_duplicate(g_p12, g_iao, 'g_iao')) call - & errquit(pname//': ga_dup iao', 72, GA_ERR) - - -c C * C(trans) - call ga_dgemm('n', 't', nbf, nbf, nloc, - & 1.0d0, g_mo, g_mo, 0.0d0, g_temp) - -c C * C(trans) * S1 -> tmp1 - call ga_dgemm('n', 'n', nbf, nbf, nbf, - & 1.0d0, g_temp, g_smat, 0.0d0, g_tmp1) - -c tilde-C * tilde-C(trans) - call ga_dgemm('n', 't', nbf, nbf, nloc, - & 1.0d0, g_ctilde, g_ctilde, 0.0d0, g_temp) - -c tilde-C * tilde-C(trans) * S1 -> tmp2 - call ga_dgemm('n', 'n', nbf, nbf, nbf, - & 1.0d0, g_temp, g_smat, 0.0d0, g_tmp2) - -c C * C(trans) * S1 * tilde-C * tilde-C(trans) * S1 - - call ga_dgemm('n', 'n', nbf, nbf, nbf, - & 1.0d0, g_tmp1, g_tmp2, 0.0d0, g_temp) - -c multiply prev. result by P12 and store in g_iao - - call ga_dgemm('n', 'n', nbf, nbf_iao, nbf, - & 1.0d0, g_temp, g_p12, 0.0d0, g_iao) - -c form C * C(trans) -1 - call ga_add_todiag(g_tmp1, -1.0d0) - -c form tilde-C * tilde-C(trans) -1 - call ga_add_todiag(g_tmp2, -1.0d0) - -c multiply the two prev. results with each other, then multiply -c the result with P12 and add to g_iao - - call ga_dgemm('n', 'n', nbf, nbf, nbf, - & 1.0d0, g_tmp1, g_tmp2, 0.0d0, g_temp) - - call ga_dgemm('n', 'n', nbf, nbf_iao, nbf, - & 1.0d0, g_temp, g_p12, 1.0d0, g_iao) - -c g_ctilde no longer needed - - if (.not. ga_destroy(g_ctilde)) - & call errquit(pname//': ga_destroy failed ctilde',62, GA_ERR) - -c delete temp arrays before calling sym_orth, which allocates its -c own temp memory - - if (.not. ga_destroy(g_tmp1)) - & call errquit(pname//': ga_destroy failed g_tmp1',71, GA_ERR) - - if (.not. ga_destroy(g_tmp2)) - & call errquit(pname//': ga_destroy failed g_tmp2',71, GA_ERR) - - if (.not. ga_destroy(g_temp)) - & call errquit(pname//': ga_destroy failed g_temp',71, GA_ERR) -c last step: orthonormalize g_iao - - if (debug) write (luout,*) 'pre sym_orth 2' - call sym_orth(g_iao, g_smat, nbf, nbf_iao) - - call ga_sync - - if (dbg>1) call ga_print(g_iao) - -c check orthogonality of IAOs w.r.t. metric S1 -c g_p12 is used for scratch - - if (.not. ga_create(MT_DBL, nbf_iao, nbf_iao, 'g_temp', - & nbf_iao, 0, g_temp)) call errquit(pname//': temp',73, GA_ERR) - - call ga_dgemm('n', 'n', nbf, nbf_iao, nbf, - & 1.0d0, g_smat, g_iao, 0.0d0, g_p12) - - call ga_dgemm('t', 'n', nbf_iao, nbf_iao, nbf, - & 1.0d0, g_iao, g_p12, 0.0d0, g_temp) - - if (dbg>1) call ga_print(g_temp) - - call ga_add_todiag(g_temp, -1.0d0) - - call ga_maxelt(g_temp, rtemp) - if (master) then - write(luout,'(/1x,a,1x,f18.12)') - & 'IBO loc: largest element in C(iao, trans) S C(iao) -1: ', - & rtemp - write(luout,'(1x,a/1x,a/)') - & 'Significant deviations from zero may indicate', - & 'elevated numerical noise in the IAO generation' - end if - - if (.not. ga_destroy(g_temp)) - & call errquit(pname//': ga_destroy failed g_temp',73, GA_ERR) - -c g_p12 no longer needed - - if (.not. ga_destroy(g_p12)) - & call errquit(pname//': ga_destroy failed g_p12',61, GA_ERR) - -c allocate some memory used in the localization routine: - - if (.not. ma_push_get(mt_dbl, 2*nbf_iao, 'c', l_c, k_c)) - & call errquit(pname//': ma for c', 0, MA_ERR) - - -c jochen: comment -c IBO localization was modeled on the pre-existing PM -c localization code - call localizeIBO(basis, minbas, - & dbl_mb(k_c), - & nloc, iloc, nbf, nmo, g_mo, g_smat, g_iao, nbf_iao, - & dbl_mb(k_eval+(ispin-1)*nbf), dbl_mb(k_occ+(ispin-1)*nbf)) - -c g_mo now holds the localized MOs in the AO basis - -c assuming occupied MO localization, we copy the LMOs into the -c relevant part of movecs - - call ga_copy_patch('n', - & g_mo, 1, nbf, 1, nloc, - & g_movecs(1), 1, nbf, 1, nloc) - - -c deallocate remaining arrays that are no longer needed - - if (.not. ma_pop_stack(l_c)) call errquit( - & pname//': error MA pop c',0, MA_ERR) - - if (.not. ga_destroy(g_iao)) call errquit( - & pname//': error destroying g_iao',0, GA_ERR) - - if (.not. ga_destroy(g_mo)) call errquit( - & pname//': error destroying g_mo',0, GA_ERR) - -c smat not needed anymore - if (.not. ga_destroy(g_smat)) call errquit( - & pname//': error destroying g_smat',0, GA_ERR) - -c destroy minimal basis (iao basis) - if (.not.bas_destroy(minbas)) - & call errquit(pname//'iao bas_destroy failed',0,BASIS_ERR) - +c =================================================== +c IAO-IBO localization (occupied or virtual orbitals) +c =================================================== + + + ispin = 1 + nocc = nclosed(ispin) + nvir = nvirt(ispin) + +c allocate MA array for pairs of MOs. The actual dimensions +c needed are less or equal to 2*nbf + + if (.not. ma_push_get(mt_dbl, 2*nbf, 'c mo', l_c, k_c)) + & call errquit(pname//': ma for c', 0, MA_ERR) + + if (.not. ma_push_get(mt_dbl, natoms, 'pop', l_pop, k_pop)) + & call errquit(pname//': loc:pop', 0, MA_ERR) + + if (.not. ma_push_get(mt_int, natoms, 'list', l_list, k_list)) + & call errquit(pname//': loc:list', 0, MA_ERR) + + if (loc_opt.eq.0) then + ltyp = 'occ' + call ibo_localization(rtdb, geom, ltyp, basis, + & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, + & dbl_mb(k_eval+(ispin-1)*nbf), + & dbl_mb(k_occ+(ispin-1)*nbf), + & dbl_mb(k_c), + & dbl_mb(k_pop), int_mb(k_list)) + + else if (loc_opt.eq.1) then + ltyp = 'vir' + call ibo_localization(rtdb, geom, ltyp, basis, + & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, + & dbl_mb(k_eval+(ispin-1)*nbf), + & dbl_mb(k_occ+(ispin-1)*nbf), + & dbl_mb(k_c), + & dbl_mb(k_pop), int_mb(k_list)) + + else if(loc_opt.eq.2) then + ltyp = 'occ' + call ibo_localization(rtdb, geom, ltyp, basis, + & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, + & dbl_mb(k_eval+(ispin-1)*nbf), + & dbl_mb(k_occ+(ispin-1)*nbf), + & dbl_mb(k_c), + & dbl_mb(k_pop), int_mb(k_list)) + + ltyp = 'vir' + call ibo_localization(rtdb, geom, ltyp, basis, + & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, + & dbl_mb(k_eval+(ispin-1)*nbf), + & dbl_mb(k_occ+(ispin-1)*nbf), + & dbl_mb(k_c), + & dbl_mb(k_pop), int_mb(k_list)) + + else + call errquit(pname//': loc_opt out of range',loc_opt, + & UNKNOWN_ERR) + + end if ! loc_opt end if ! loctype @@ -849,84 +631,6 @@ c ================================================================== & 10x,28(1h*),/,10x,'*** ORBITAL LOCALIZATION ***',/, & 10x,28(1h*)/) - 9020 format(/,10x,'Open shell calculations not yet implemented', + 9020 format(/,10x,'Spin-unrestricted calculations not yet implemented', & ' for the Localization module. Exiting') end - -c ================================================================= - - subroutine sym_orth(g_c, g_s, n1, n2) - - implicit none - -#include "global.fh" -#include "mafdecls.fh" -#include "errquit.fh" -#include "stdio.fh" -#include "numerical_constants.fh" - -c Given input vectors collected in matrix C, and a metric S, -c calculate -c C' = C times [transpose(C) S C]**(-1/2) such that -c transpose(C') S C = unit matrix - -c matrix S is square symmetric, dimension n1, n1 -c matrix C has dimension n1, n2 - -c in the calling routine, matrix C may be allocated with more than -c n2 columns, which is the reason we use ga_copy_patch below - - integer g_c ! in/out - integer g_s ! input - - integer n1, n2 ! input - - integer g_sc, g_csc - - character*(8) pname - - logical debug - -c ----------------------------------------------------------------- - - pname = 'sym_orth' - - debug = .false. .and. ga_nodeid().eq.0 !during development - - if (debug) write(luout,*) 'entering '//pname - - if(.not.ga_create(mt_dbl,n1,n2,'g_sc',0,0,g_sc)) - & call errquit(pname//': error creating g_sc',141, GA_ERR) - - if(.not.ga_create(mt_dbl,n2,n2,'g_csc',0,0,g_csc)) - & call errquit(pname//': error creating g_csc',142, GA_ERR) - - call ga_dgemm('n','n',n1, n2, n1, 1.0d0, - & g_s, g_c, 0.0d0, g_sc) - - call ga_dgemm('t','n',n2, n2, n1, 1.0d0, - & g_c, g_sc, 0.0d0, g_csc) - - call ga_matpow(g_csc, -FP_Half, 1d-12) - - call ga_copy_patch('n', - & g_c, 1, n1, 1, n2, - & g_sc, 1, n1, 1, n2) - - call ga_dgemm('n','n',n1, n2, n2, 1.0d0, - & g_sc, g_csc, 0.0d0, g_c) - - - if (.not. ga_destroy(g_sc)) - & call errquit(pname//': error destroy g_sc',141, GA_ERR) - - if (.not. ga_destroy(g_csc)) - & call errquit(pname//': error destroy g_csc',142, GA_ERR) - - if (debug) write(luout,*) 'leaving '//pname - - return - - end - - diff --git a/src/property/prop_input.F b/src/property/prop_input.F index 79f41912b9..1d4c5fe842 100644 --- a/src/property/prop_input.F +++ b/src/property/prop_input.F @@ -68,7 +68,7 @@ c ... jochen: integer aoresponse, nfreq, l_fr, k_fr, & velocity, magneticpert, aor_giao, aor_damp, aor_conv, & aor_orbeta, aor_gprime, aor_quad, aor_analyze, - & loc_boys, loc_pm, loc_ibo + & loc_boys, loc_pm, loc_ibo, loc_opt, itmp double precision gamwidth, convergence c c>>> declarations from NWdft @@ -144,7 +144,8 @@ c ... jochen: loc_boys = 1 loc_pm = 1 loc_ibo = 1 -c + loc_opt = 0 +c c read inputs; store in rtdb c do iline = 1,infinity ! infinite loop over input lines @@ -315,15 +316,29 @@ c ... jochen: localization input if (inp_a(test)) then if ( inp_compare(.false., 'boys', test)) then loc_boys = 0 + itmp = 0 + if (inp_i(itmp)) then ! localization option + loc_opt = itmp + end if elseif ( inp_compare(.false., 'ibo', test)) then loc_ibo = 0 + itmp = 0 + if (inp_i(itmp)) then ! localization option + loc_opt = itmp + end if elseif ( inp_compare(.false., 'pm', test)) then loc_pm = 0 + itmp = 0 + if (inp_i(itmp)) then ! localization option + loc_opt = itmp + end if else ! default is PM loc_pm = 0 + loc_opt = 0 end if else loc_pm = 0 + loc_opt = 0 end if c ... jochen end elseif ( inp_compare(.false., 'stoneanalysis', test)) then @@ -687,7 +702,12 @@ c c if (.not. rtdb_put(rtdb, 'prop:loc_ibo', mt_int, 1, $ loc_ibo )) - $ call errquit('prop_input: rtdb_put failed', 0, RTDB_ERR) + $ call errquit('prop_input: rtdb_put failed', 0, RTDB_ERR) +c + if (.not. rtdb_put(rtdb, 'prop:loc_opt', mt_int, 1, + $ loc_opt )) + $ call errquit('prop_input: rtdb_put failed', 0, RTDB_ERR) +c if (.not. rtdb_put(rtdb, 'prop:spinspin', mt_int, 1, $ spinspin )) $ call errquit('prop_input: rtdb_put failed', 0, RTDB_ERR) diff --git a/src/property/prp.F b/src/property/prp.F index 7dfed962d9..dbcf23ff74 100644 --- a/src/property/prp.F +++ b/src/property/prp.F @@ -34,8 +34,8 @@ c 2 nogiao,nogshift,noston,nospinspin,noaoresponse,noboysloc, 3 nopmloc,noiboloc,noelpiso 4 / 1, 1, 1, 1, 1, 1, 1, 1, 1, - 5 1, 1, 1, 1, 1, 1, 1, 1, - 6 1, 1, 1, 1, 1, 1, 1, 1, 1 / + 5 1, 1, 1, 1, 1, 1, 1, 1, 1, + 6 1, 1, 1, 1, 1, 1, 1, 1 / c out =.false. some =.true. @@ -63,6 +63,7 @@ c status=rtdb_get(rtdb,'prop:loc_ibo',MT_INT,1,noiboloc) status=rtdb_get(rtdb,'prop:esp',MT_INT,1,noelp) !done + status=rtdb_get(rtdb,'prop:espiso',MT_INT,1,noelpiso) !done status=rtdb_get(rtdb,'prop:efield',MT_INT,1,noelf) !done status=rtdb_get(rtdb,'prop:efieldgrad',MT_INT,1,noelfg) !done @@ -89,8 +90,8 @@ c Boys localization if (noboysloc.eq.0) then call localization_driver(rtdb, basis, geom, 2) end if -c -c Boys localization + +c IBO localization if (noiboloc.eq.0) then call localization_driver(rtdb, basis, geom, 3) end if From c974f519eb226621e4fb354c4372fa8e704421f1 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 28 Feb 2023 17:49:30 -0800 Subject: [PATCH 170/392] cat config.log on failure --- src/libext/elpa/build_elpa.sh | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/libext/elpa/build_elpa.sh b/src/libext/elpa/build_elpa.sh index 0c36e241a4..e553320298 100755 --- a/src/libext/elpa/build_elpa.sh +++ b/src/libext/elpa/build_elpa.sh @@ -211,6 +211,8 @@ if [[ "$?" != "0" ]]; then echo " " echo "Elpa compilation failed" echo " " + echo "****** config.log *****" + cat config.log exit 1 fi make V=0 install From dec7cefc12220614e7f93a4fbdc660a7a75a565f Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 23 Feb 2023 18:09:56 -0800 Subject: [PATCH 171/392] back_to_atguess directive: if d_e > 1d-1 after back_to_atguess cycles, back to at guess --- src/nwdft/scf_dft/dft_scf.F | 22 ++++++++++++++++++++-- src/nwdft/scf_dft/dft_scfcvg.F | 11 ++++++++++- 2 files changed, 30 insertions(+), 3 deletions(-) diff --git a/src/nwdft/scf_dft/dft_scf.F b/src/nwdft/scf_dft/dft_scf.F index 819e45a58c..6b8239cb00 100644 --- a/src/nwdft/scf_dft/dft_scf.F +++ b/src/nwdft/scf_dft/dft_scf.F @@ -248,6 +248,7 @@ C RTDB flag for printing out all matrices logical lprint_mats !print matrices to stdout? logical lsave_mats !save matrices to file? logical molden, forceatguess, save_evals, densmat + integer back_to_atguess character*256 file_mat1,movecs_in_org integer ma_type, no_sflip,l_at_flip,k_at_flip character*26 date @@ -862,9 +863,13 @@ c optionally, g_x2c_c2u is also allocated and kept. end if ! do_x2c c c == determine guess == + if(.not.rtdb_get(rtdb,'back_to_atguess',mt_int,1, + N back_to_atguess)) + . back_to_atguess=0 if(.not.rtdb_get(rtdb,'forceatguess',mt_log,1,forceatguess)) . forceatguess=.false. - if(forceatguess) movecs_in='atomic' + 1993 if(forceatguess) movecs_in='atomic' + if(movecs_in.eq.'atomic') back_to_atguess=0 call dft_guessin(movecs_in,ldmix,ncanorg,fon, , vecs_or_dens, , ipol,nbf_ao,g_movecs,g_gmovecs, @@ -1820,8 +1825,21 @@ c call dft_scfcvg(rms, derr, Etold, Etnew, & e_conv, d_conv, g_conv, ipol, & iter, iterations, idone, rtdb, - & converged, diising) + & converged, diising, + B back_to_atguess) c + if(movecs_in.ne.'atomic'.and.back_to_atguess.lt.0) then + movecs_in='atomic' + if(ga_nodeid().eq.0) + W write(luout,*) ' restart from atomic guess' + if (.not. ga_destroy(g_denso(1))) call errquit + & ('dft_scf: could not destroy g_denso', 0, GA_ERR) + if(ipol.eq.2) then + if (.not. ga_destroy(g_denso(2))) call errquit + & ('dft_scf: could not destroy g_dens2', 0, GA_ERR) + endif + goto 1993 + endif if (oprint_time) & call dft_tstamp(' called scfcvg ') c diff --git a/src/nwdft/scf_dft/dft_scfcvg.F b/src/nwdft/scf_dft/dft_scfcvg.F index c5028312b0..993ea4a42e 100644 --- a/src/nwdft/scf_dft/dft_scfcvg.F +++ b/src/nwdft/scf_dft/dft_scfcvg.F @@ -1,6 +1,7 @@ subroutine dft_scfcvg(rms, derr, etold, etnew, e_conv, & d_conv, g_conv, ipol, iter, iterations, - & idone, rtdb, converged, diising) + & idone, rtdb, converged, diising, + B back_to_atguess) c c $Id$ c @@ -21,6 +22,7 @@ c integer rtdb ! [input] logical converged ! [output] logical diising ! [input] + integer back_to_atguess ! [in/out] c #include "mafdecls.fh" #include "rtdb.fh" @@ -89,6 +91,13 @@ c Check over-all convergence. c converged = e_conv_logical.and.d_conv_logical.and.g_conv_logical if (converged)idone = 1 +c +c try at guess if d_e > 1d-1 after back_to_atguess iterations +c + if(.not.converged.and.back_to_atguess.gt.0) then + if(abde.gt.1d-1.and.iter.gt.back_to_atguess) + B back_to_atguess=-1 + endif c c Check iteration value. c From b0881d30e042e33bfdec991b8d712f209bc3ba74 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 28 Feb 2023 17:25:23 -0800 Subject: [PATCH 172/392] set dftguess calls dft/hfexch from a scf task --- src/nwdft/input_dft/dft_inpana.F | 114 ++++++++++++++++++++++++++++++- src/nwdft/scf_dft/dft_scf.F | 2 +- src/task/task_energy.F | 9 ++- 3 files changed, 122 insertions(+), 3 deletions(-) diff --git a/src/nwdft/input_dft/dft_inpana.F b/src/nwdft/input_dft/dft_inpana.F index bcad136130..d35c15f599 100644 --- a/src/nwdft/input_dft/dft_inpana.F +++ b/src/nwdft/input_dft/dft_inpana.F @@ -212,7 +212,7 @@ c c c write noc (consistent with definition in ddscf) to rtdb c - if (.not. rtdb_put(rtdb, 'dft:noc', mt_int, 2, noc)) + if (.not. rtdb_put(rtdb, 'dft:noc', mt_int, 2, noc(1))) & call errquit('inpana: rtdb_put of noc failed', 0, RTDB_ERR) cHvD use_nwxc = util_module_avail("nwxc") @@ -1049,3 +1049,115 @@ c endif return end + subroutine dft_sethfx(rtdb) + implicit none +#include "geom.fh" +#include "rtdb.fh" +#include "mafdecls.fh" +#include "cdft.fh" +#include "errquit.fh" + integer rtdb +c + character*10 pname + integer i,nopen + double precision thresh,tol2e + pname='dft_sethfx' +c multiplicity + if(rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) then + mult=nopen+1 + ipol=2 + if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) + & call errquit(pname//': rtdb_put failed', 0, RTDB_ERR) + if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) + & call errquit(pname//': rtdb_put failed', 1, RTDB_ERR) + endif + do i = 1, numfunc + xfac(i)=0.d0 + cfac(i)=0.d0 + lcfac(i)=.false. + nlcfac(i)=.false. + lxfac(i)=.false. + nlxfac(i)=.false. + xccomb(i)=.false. + enddo + lxfac(1) = .true. + nlxfac(1) = .true. + xfac(1) = 1.0d0 + if (.not. rtdb_put(rtdb, 'dft:cfac', + & mt_dbl, numfunc, cfac(1))) + & call errquit(pname//': rtdb_put failed', 2, RTDB_ERR) + if (.not. rtdb_put(rtdb, 'dft:xfac', + & mt_dbl, numfunc, xfac(1))) + & call errquit(pname//': rtdb_put failed', 3, RTDB_ERR) + if (.not. rtdb_put(rtdb, 'dft:lcfac', + & mt_log, numfunc, lcfac(1))) + & call errquit(pname//': rtdb_put failed', 4, RTDB_ERR) + if (.not. rtdb_put(rtdb, 'dft:nlcfac', + & mt_log, numfunc, nlcfac(1))) + & call errquit(pname//': rtdb_put failed', 5, RTDB_ERR) + if (.not. rtdb_put(rtdb, 'dft:lxfac', + & mt_log, numfunc, lxfac(1))) + & call errquit(pname//': rtdb_put failed', 6, RTDB_ERR) + if (.not. rtdb_put(rtdb, 'dft:nlxfac', + & mt_log, numfunc, nlxfac(1))) + & call errquit(pname//': rtdb_put failed', 7, RTDB_ERR) + if (.not. rtdb_cput(rtdb, 'dft:theory', 1, 'dft')) + $ call errquit('rtdb_cput failed',0, RTDB_ERR) + if (.not.rtdb_put(rtdb,'dft:e_conv',mt_dbl,1,1d-8)) + . call errquit(pname//': rtdbput econv failed',0, RTDB_ERR) + if (.not.rtdb_get(rtdb, 'scf:thresh', MT_DBL, 1, thresh)) + & thresh=1d-4 + d_conv=thresh*thresh +cdbg write(6,*) ' d_conv is ',d_conv + if(.not. rtdb_put(rtdb, 'dft:d_conv', mt_dbl, 1, d_conv)) + & call errquit('dft_rdinput: rtdb_put failed', 106, RTDB_ERR) + if (.not. rtdb_get(rtdb, 'scf:tol2e', MT_DBL, 1, tol2e)) + * tol2e=1d-12 + itol2e=-log10(tol2e) +cdbg write(6,*) ' itol2e is ',itol2e + if (.not. rtdb_put(rtdb, 'dft:itol2e', mt_int, 1, 12)) + . call errquit(pname//': rtdbput itol2e failed',0, RTDB_ERR) + return + end + subroutine dft_sethfx_cleanup(rtdb) + implicit none +#include "geom.fh" +#include "bas.fh" +#include "rtdb.fh" +#include "mafdecls.fh" +#include "cdft.fh" +#include "errquit.fh" + integer level_org + common /dftg/ level_org + integer rtdb + character*18 pname + integer i + pname='dft_sethfx_cleanup' + call util_print_set_level(level_org) + return + end + logical function dft_guesshfx(rtdb) + implicit none +#include "rtdb.fh" +#include "mafdecls.fh" +#include "cdft.fh" +#include "errquit.fh" + integer level_org + common /dftg/ level_org + integer rtdb +c + logical dftguess +c + dft_guesshfx=.false. + if(.not.rtdb_get(rtdb,'dftguess',mt_log,1,dftguess)) + D dftguess=.false. + if(dftguess) then + if(.not.rtdb_delete(rtdb,'dftguess')) + D call errquit(' rtdb_delete failed',0,RTDB_ERR) + call dft_sethfx(rtdb) + dft_guesshfx=.true. + endif + call util_print_get_level(level_org) + call util_print_set_level(10) + return + end diff --git a/src/nwdft/scf_dft/dft_scf.F b/src/nwdft/scf_dft/dft_scf.F index 6b8239cb00..0ff9eea384 100644 --- a/src/nwdft/scf_dft/dft_scf.F +++ b/src/nwdft/scf_dft/dft_scf.F @@ -302,7 +302,7 @@ c oprint_info = util_print('common', print_debug) oprint_parm = util_print('parameters', print_default) oprint_3c2e = util_print('3c 2e integrals', print_default) - oprint_conv = util_print('convergence', print_default) + oprint_conv = util_print('convergence', print_low) oprint_conv_details = util_print('convergence details', & print_high) oprint_vecs = util_print('intermediate vectors', print_high) diff --git a/src/task/task_energy.F b/src/task/task_energy.F index f5560a47e0..932436bd3a 100644 --- a/src/task/task_energy.F +++ b/src/task/task_energy.F @@ -239,12 +239,14 @@ c external oimp2 external wfn1_task_energy logical xtb_energy external xtb_energy + logical dft_guesshfx,nwdft + external dft_guesshfx,nwdft c logical status double precision dipole(3) character*80 key, prefix c - logical dftmp2 + logical dftmp2,dftguess integer which_mp2 c #ifndef SKIP_ECCE @@ -267,6 +269,11 @@ c Actually do the deed c prefix = theory ! Most common scenario if (theory .eq. 'scf') then + if(dft_guesshfx(rtdb)) then + if(.not.nwdft(rtdb)) call errquit + D ('scfvecguess failed dft call',0,0) + call dft_sethfx_cleanup(rtdb) + endif status = scf(rtdb) else if (theory .eq. 'smd') then status = task_smd_energy(rtdb) From 79d7c44b66977bdcf0feeb089584467fe2aed8ee Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 28 Feb 2023 18:13:21 -0800 Subject: [PATCH 173/392] print cache size --- travis/cache_store.sh | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/travis/cache_store.sh b/travis/cache_store.sh index 0b26d89a42..37afcdef15 100755 --- a/travis/cache_store.sh +++ b/travis/cache_store.sh @@ -1,7 +1,6 @@ #!/bin/bash mkdir -p ~/apps || true - mkdir -p ~/cache/libext/lib ~/cache/libext/bin ~/cache/libext/include ~/cache/libext/mpich || true - mkdir -p ~/cache/libext/mpich/mpich || true + mkdir -p ~/cache/libext/lib ~/cache/libext/bin ~/cache/libext/include || true mkdir -p ~/cache/simint/simint_install || true mkdir -p ~/cache/tarballs || true mkdir -p ~/cache/libxc || true @@ -14,3 +13,6 @@ [ -f "src/libext/libxc/install/lib/libxc.a" ] && rsync -av src/libext/libxc/install ~/cache/libxc/. || true echo "cache stored" ls -Rla ~/cache + du -sh ~/cache + du -sh ~/cache/* || true + du -sh ~/cache/*/* || true From 9c527b229d91c74a54d0b71256fbccfe4b219125 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 28 Feb 2023 18:50:07 -0800 Subject: [PATCH 174/392] strip debug symbols --- src/NWints/simint/libsimint_source/build_simint.sh | 1 + src/libext/libxc/build_libxc.sh | 2 ++ src/libext/openblas/build_openblas.sh | 1 + src/libext/scalapack/build_scalapa.sh | 1 + src/libext/tblite/build_tblite_cmake.sh | 2 +- 5 files changed, 6 insertions(+), 1 deletion(-) diff --git a/src/NWints/simint/libsimint_source/build_simint.sh b/src/NWints/simint/libsimint_source/build_simint.sh index e0d69c0a5d..d518112ba6 100755 --- a/src/NWints/simint/libsimint_source/build_simint.sh +++ b/src/NWints/simint/libsimint_source/build_simint.sh @@ -238,6 +238,7 @@ cd ../.. echo ln -sf simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install simint_install ln -sf simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install simint_install cd simint_install/lib +strip --strip-debug libsimint.a ln -sf libsimint.a libnwc_simint.a export SIMINT_HOME=${SRC_HOME}/simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install echo 'SIMINT library built with maximum angular momentum='${SIMINT_MAXAM} diff --git a/src/libext/libxc/build_libxc.sh b/src/libext/libxc/build_libxc.sh index e69952de38..2a91936b1b 100755 --- a/src/libext/libxc/build_libxc.sh +++ b/src/libext/libxc/build_libxc.sh @@ -125,6 +125,8 @@ $CMAKE -DCMAKE_INSTALL_PREFIX=${NWCHEM_TOP}/src/libext/libxc/install -DCMAKE_C_ make -j4 | tee make.log make install +strip --strip-debug ../../install/lib/libxc.a +strip --strip-debug ../../install/lib/libxcf03.a ln -sf ../../install/lib/libxc.a ../../install/lib/libnwc_xc.a ln -sf ../../install/lib/libxcf03.a ../../install/lib/libnwc_xcf03.a diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index 174a049bd0..20d8a0eb4e 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -235,6 +235,7 @@ if [[ "$?" != "0" ]]; then fi mkdir -p ../../lib +strip --strip-debug libopenblas*-*.a cp libopenblas.a ../../lib/libnwc_openblas.a #make PREFIX=. install if [[ ! -z "${NWCHEM_USE_OPENMP}" ]]; then diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh index 7068439eb0..12c9d5aea3 100755 --- a/src/libext/scalapack/build_scalapa.sh +++ b/src/libext/scalapack/build_scalapa.sh @@ -301,6 +301,7 @@ if [[ "$?" != "0" ]]; then exit 1 fi mkdir -p ../../../lib +strip --strip-debug lib/libscalapack.a cp lib/libscalapack.a ../../../lib/libnwc_scalapack.a if [[ "$KNL_SWAP" == "1" ]]; then module swap craype-haswell craype-mic-knl diff --git a/src/libext/tblite/build_tblite_cmake.sh b/src/libext/tblite/build_tblite_cmake.sh index d20ff4bb74..41a720ab36 100755 --- a/src/libext/tblite/build_tblite_cmake.sh +++ b/src/libext/tblite/build_tblite_cmake.sh @@ -219,5 +219,5 @@ fi $CMAKE --install _build cd .. - +strip --strip-debug ../lib/libtblite.a ln -sf ../lib/libtblite.a ../lib/libnwc_tblite.a From 8260ff11f768c6ccf071a6c24d19fdd07dd5f350 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 28 Feb 2023 19:08:26 -0800 Subject: [PATCH 175/392] debug =0 --- QA/nwparse.pl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/QA/nwparse.pl b/QA/nwparse.pl index 974bafd720..3b6929a329 100644 --- a/QA/nwparse.pl +++ b/QA/nwparse.pl @@ -18,7 +18,7 @@ # Richland, WA 99352-0999 # $quiet = 0; -$debug = 1; +$debug = 0; $num_argv = @ARGV; if ($num_argv == 0) { From 962d019ba5358cbcdac3b58e38315ca3e0a00f1b Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 28 Feb 2023 19:08:57 -0800 Subject: [PATCH 176/392] fix print options --- src/nwdft/input_dft/dft_inpana.F | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/nwdft/input_dft/dft_inpana.F b/src/nwdft/input_dft/dft_inpana.F index d35c15f599..0b3cb1d668 100644 --- a/src/nwdft/input_dft/dft_inpana.F +++ b/src/nwdft/input_dft/dft_inpana.F @@ -1156,8 +1156,8 @@ c D call errquit(' rtdb_delete failed',0,RTDB_ERR) call dft_sethfx(rtdb) dft_guesshfx=.true. + call util_print_get_level(level_org) + call util_print_set_level(10) endif - call util_print_get_level(level_org) - call util_print_set_level(10) return end From d4dbd715760222a330064f4182644af84316771f Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 28 Feb 2023 22:24:12 -0800 Subject: [PATCH 177/392] added back_to_atguess and scf_dftguess --- QA/doqmtests.mpi | 4 + QA/tests/back_to_atguess/back_to_atguess.nw | 41 + QA/tests/back_to_atguess/back_to_atguess.out | 1822 ++++++++++++++++++ QA/tests/scf_dftguess/scf_dftguess.nw | 56 + QA/tests/scf_dftguess/scf_dftguess.out | 1026 ++++++++++ 5 files changed, 2949 insertions(+) create mode 100644 QA/tests/back_to_atguess/back_to_atguess.nw create mode 100644 QA/tests/back_to_atguess/back_to_atguess.out create mode 100644 QA/tests/scf_dftguess/scf_dftguess.nw create mode 100644 QA/tests/scf_dftguess/scf_dftguess.out diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 2947537f7d..2b72b99bae 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -613,6 +613,10 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np dft_r2scan0 let "myexit+=$?" +./runtests.mpi.unix procs $np scf_dftguess +let "myexit+=$?" +./runtests.mpi.unix procs $np back_to_atguess +let "myexit+=$?" # ./runtests.mpi.unix procs $np ccsdt_ompt_w3pvdz let "myexit+=$?" diff --git a/QA/tests/back_to_atguess/back_to_atguess.nw b/QA/tests/back_to_atguess/back_to_atguess.nw new file mode 100644 index 0000000000..03fc0e6225 --- /dev/null +++ b/QA/tests/back_to_atguess/back_to_atguess.nw @@ -0,0 +1,41 @@ +# +# $Id$ +# + +title "Water geometry optimization in cc-pvdz basis set" + +start h2o + +geometry autosym + O 0.0 1.0 -0.02 + H -0.74 1.0 -0.76 + H 0.74 1.0 -0.76 + O 0.0 0.0 -0.02 + H -0.74 0.0 -0.76 + H 0.74 0.0 -0.76 +end + +basis + H library cc-pvdz + O library cc-pvdz +end + +driver + clear +end + +scf; print low; end + +#task scf optimize +dft +vectors input hcore +maxiter 1 +end +task dft ignore + +set back_to_atguess 2 +dft +maxiter 99 +end +task dft + diff --git a/QA/tests/back_to_atguess/back_to_atguess.out b/QA/tests/back_to_atguess/back_to_atguess.out new file mode 100644 index 0000000000..e24202da34 --- /dev/null +++ b/QA/tests/back_to_atguess/back_to_atguess.out @@ -0,0 +1,1822 @@ +No protocol specified + argument 1 = /home/edo/park/nwchem-scfhacks/QA/tests/back_to_atguess/back_to_atguess.nw + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = lagrange + program = /home/edo/park/nwchem-scfhacks/bin/LINUX64/nwchem + date = Tue Feb 28 22:13:31 2023 + + compiled = Tue_Feb_28_19:08:02_2023 + source = /home/edo/park/nwchem-scfhacks + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-333-gdc47eb411b + ga revision = 5.8.0 + use scalapack = T + input = /home/edo/park/nwchem-scfhacks/QA/tests/back_to_atguess/back_to_atguess.nw + prefix = h2o. + data base = ./h2o.db + status = startup + nproc = 2 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214394 doubles = 200.0 Mbytes + stack = 26214399 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Water geometry optimization in cc-pvdz basis set + ------------------------------------------------ + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2V symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.50000000 0.14800000 + 2 H 1.0000 -0.74000000 0.50000000 -0.59200000 + 3 H 1.0000 0.74000000 0.50000000 -0.59200000 + 4 O 8.0000 0.00000000 -0.50000000 0.14800000 + 5 H 1.0000 -0.74000000 -0.50000000 -0.59200000 + 6 H 1.0000 0.74000000 -0.50000000 -0.59200000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 64.1130171102 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.04652 + 2 Stretch 1 3 1.04652 + 3 Stretch 1 4 1.00000 + 4 Stretch 4 5 1.04652 + 5 Stretch 4 6 1.04652 + 6 Bend 1 4 5 90.00000 + 7 Bend 1 4 6 90.00000 + 8 Bend 2 1 3 90.00000 + 9 Bend 2 1 4 90.00000 + 10 Bend 3 1 4 90.00000 + 11 Bend 5 4 6 90.00000 + 12 Torsion 2 1 4 5 0.00000 + 13 Torsion 2 1 4 6 90.00000 + 14 Torsion 3 1 4 5 -90.00000 + 15 Torsion 3 1 4 6 0.00000 + + + XYZ format geometry + ------------------- + 6 + geometry + O 0.00000000 0.50000000 0.14800000 + H -0.74000000 0.50000000 -0.59200000 + H 0.74000000 0.50000000 -0.59200000 + O 0.00000000 -0.50000000 0.14800000 + H -0.74000000 -0.50000000 -0.59200000 + H 0.74000000 -0.50000000 -0.59200000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.97763 | 1.04652 + 3 H | 1 O | 1.97763 | 1.04652 + 4 O | 1 O | 1.88973 | 1.00000 + 5 H | 4 O | 1.97763 | 1.04652 + 6 H | 4 O | 1.97763 | 1.04652 + ------------------------------------------------------------------------------ + number of included internuclear distances: 5 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 90.00 + 2 H | 1 O | 4 O | 90.00 + 3 H | 1 O | 4 O | 90.00 + 1 O | 4 O | 5 H | 90.00 + 1 O | 4 O | 6 H | 90.00 + 5 H | 4 O | 6 H | 90.00 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + warning:::::::::::::: from_nwchemrc + NWCHEM_BASIS_LIBRARY set to: + but file does not exist ! + using compiled in library + Basis "ao basis" -> "" (cartesian) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30100000E+01 0.019685 + 1 S 1.96200000E+00 0.137977 + 1 S 4.44600000E-01 0.478148 + + 2 S 1.22000000E-01 1.000000 + + 3 P 7.27000000E-01 1.000000 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.17200000E+04 0.000710 + 1 S 1.75900000E+03 0.005470 + 1 S 4.00800000E+02 0.027837 + 1 S 1.13700000E+02 0.104800 + 1 S 3.70300000E+01 0.283062 + 1 S 1.32700000E+01 0.448719 + 1 S 5.02500000E+00 0.270952 + 1 S 1.01300000E+00 0.015458 + + 2 S 1.17200000E+04 -0.000160 + 2 S 1.75900000E+03 -0.001263 + 2 S 4.00800000E+02 -0.006267 + 2 S 1.13700000E+02 -0.025716 + 2 S 3.70300000E+01 -0.070924 + 2 S 1.32700000E+01 -0.165411 + 2 S 5.02500000E+00 -0.116955 + 2 S 1.01300000E+00 0.557368 + + 3 S 3.02300000E-01 1.000000 + + 4 P 1.77000000E+01 0.043018 + 4 P 3.85400000E+00 0.228913 + 4 P 1.04600000E+00 0.508728 + + 5 P 2.75300000E-01 1.000000 + + 6 D 1.18500000E+00 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H cc-pvdz 3 5 2s1p + O cc-pvdz 6 15 3s2p1d + + + + Deleted DRIVER restart files + + + NWChem DFT Module + ----------------- + + + Water geometry optimization in cc-pvdz basis set + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H cc-pvdz 3 5 2s1p + O cc-pvdz 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1 16 + a2 9 + b1 9 + b2 16 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 1 + AO basis - number of functions: 50 + number of shells: 24 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 6.0 434 + H 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 1 iters 1 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Non-variational initial energy + ------------------------------ + + Total energy = 64.113017 + 1-e energy = 0.000000 + 2-e energy = 0.000000 + HOMO = -12.801444 + LUMO = -9.691671 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 b2 5 a1 + 6 b1 7 a2 8 b2 9 b2 10 a1 + 11 a1 12 b1 13 b1 14 a1 15 a1 + 16 a2 17 b2 18 b2 19 a1 20 b1 + + WARNING: movecs_in_org=hcore not equal to movecs_in=./h2o.movecs + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 + + Integral file = ./h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 7 Max. records in file = 112791 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.456D+04 #integrals = 2.235D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 601506 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.64 25641618 + Stack Space remaining (MW): 26.21 26213964 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -129.0729671869 -1.93D+02 1.16D+00 1.84D+02 0.6 + + Calculation failed to converge + ------------------------------ + + + + Total DFT energy = -129.072967186902 + One electron energy = -369.983932634353 + Coulomb energy = 201.389430149579 + Exchange-Corr. energy = -24.591481812333 + Nuclear repulsion energy = 64.113017110205 + + Numeric. integr. density = 19.999988241688 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 2.0 2.0 + b1 2.0 2.0 + b2 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.329816D+01 Symmetry=a1 + MO Center= 1.3D-17, 3.0D-11, 1.5D-01, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.716215 1 O s 26 0.716215 4 O s + 2 0.043512 1 O s 27 0.043512 4 O s + + Vector 2 Occ=2.000000D+00 E=-1.329761D+01 Symmetry=b2 + MO Center= 2.7D-17, -3.0D-11, 1.5D-01, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.713752 1 O s 26 -0.713752 4 O s + 3 0.057654 1 O s 28 -0.057654 4 O s + 2 0.040237 1 O s 27 -0.040237 4 O s + 13 -0.028728 1 O dyy 38 0.028728 4 O dyy + + Vector 3 Occ=2.000000D+00 E=-3.012252D-01 Symmetry=a1 + MO Center= 1.7D-17, 2.3D-17, -7.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.240635 2 H s 21 -0.240635 3 H s + 41 -0.240635 5 H s 46 -0.240635 6 H s + 3 0.228664 1 O s 28 0.228664 4 O s + 17 -0.199862 2 H s 22 -0.199862 3 H s + 42 -0.199862 5 H s 47 -0.199862 6 H s + + Vector 4 Occ=2.000000D+00 E=-1.601251D-01 Symmetry=b1 + MO Center= -6.1D-16, -2.3D-15, -7.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.388328 2 H s 22 -0.388328 3 H s + 42 0.388328 5 H s 47 -0.388328 6 H s + 16 0.254457 2 H s 21 -0.254457 3 H s + 41 0.254457 5 H s 46 -0.254457 6 H s + 7 0.111591 1 O px 32 0.111591 4 O px + + Vector 5 Occ=2.000000D+00 E=-2.201660D-03 Symmetry=b2 + MO Center= 2.7D-17, 3.8D-16, -7.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.849793 2 H s 22 0.849793 3 H s + 42 -0.849793 5 H s 47 -0.849793 6 H s + 16 0.182572 2 H s 21 0.182572 3 H s + 41 -0.182572 5 H s 46 -0.182572 6 H s + 8 -0.171649 1 O py 33 -0.171649 4 O py + + Vector 6 Occ=2.000000D+00 E= 1.434336D-01 Symmetry=a2 + MO Center= -2.7D-16, -4.9D-17, -7.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.694077 2 H s 22 -1.694077 3 H s + 42 -1.694077 5 H s 47 1.694077 6 H s + 7 0.235427 1 O px 32 -0.235427 4 O px + 16 0.201347 2 H s 21 -0.201347 3 H s + 41 -0.201347 5 H s 46 0.201347 6 H s + + Vector 7 Occ=2.000000D+00 E= 3.289230D-01 Symmetry=a1 + MO Center= 5.6D-15, -5.3D-15, -8.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.799955 1 O s 28 0.799955 4 O s + 17 -0.543334 2 H s 22 -0.543334 3 H s + 42 -0.543334 5 H s 47 -0.543334 6 H s + 16 0.373539 2 H s 21 0.373539 3 H s + 41 0.373539 5 H s 46 0.373539 6 H s + + Vector 8 Occ=2.000000D+00 E= 3.851558D-01 Symmetry=b1 + MO Center= -4.7D-15, 5.3D-15, -7.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.870314 2 H s 22 -0.870314 3 H s + 42 0.870314 5 H s 47 -0.870314 6 H s + 16 -0.457973 2 H s 21 0.457973 3 H s + 41 -0.457973 5 H s 46 0.457973 6 H s + 7 0.315072 1 O px 32 0.315072 4 O px + + Vector 9 Occ=2.000000D+00 E= 5.034197D-01 Symmetry=b2 + MO Center= -1.2D-14, 4.9D-15, -7.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.219414 2 H s 22 1.219414 3 H s + 42 -1.219414 5 H s 47 -1.219414 6 H s + 3 -0.473486 1 O s 28 0.473486 4 O s + 8 -0.444330 1 O py 33 -0.444330 4 O py + 9 0.410738 1 O pz 34 -0.410738 4 O pz + + Vector 10 Occ=2.000000D+00 E= 6.289321D-01 Symmetry=a2 + MO Center= 1.3D-14, -1.8D-15, -6.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.837231 2 H s 22 -1.837231 3 H s + 42 -1.837231 5 H s 47 1.837231 6 H s + 7 0.542294 1 O px 32 -0.542294 4 O px + 16 -0.529704 2 H s 21 0.529704 3 H s + 41 0.529704 5 H s 46 -0.529704 6 H s + + Vector 11 Occ=0.000000D+00 E= 6.658653D-01 Symmetry=a1 + MO Center= -1.1D-15, -1.9D-14, 1.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.638552 1 O s 28 0.638552 4 O s + 8 0.507180 1 O py 33 -0.507180 4 O py + 1 -0.122498 1 O s 26 -0.122498 4 O s + 9 0.118569 1 O pz 34 0.118569 4 O pz + 20 0.112039 2 H pz 25 0.112039 3 H pz + + Vector 12 Occ=0.000000D+00 E= 7.213683D-01 Symmetry=b2 + MO Center= 2.7D-16, 2.5D-14, 2.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.154038 1 O s 28 -2.154038 4 O s + 8 -1.883289 1 O py 33 -1.883289 4 O py + 9 -0.354558 1 O pz 34 0.354558 4 O pz + 17 0.295367 2 H s 22 0.295367 3 H s + 42 -0.295367 5 H s 47 -0.295367 6 H s + + Vector 13 Occ=0.000000D+00 E= 8.839940D-01 Symmetry=a1 + MO Center= 5.4D-16, -7.2D-16, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.333002 1 O pz 34 0.333002 4 O pz + 18 -0.247514 2 H px 23 0.247514 3 H px + 43 -0.247514 5 H px 48 0.247514 6 H px + 16 0.241422 2 H s 21 0.241422 3 H s + 41 0.241422 5 H s 46 0.241422 6 H s + + Vector 14 Occ=0.000000D+00 E= 1.003322D+00 Symmetry=b1 + MO Center= 3.3D-16, -1.8D-16, 4.8D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.590268 1 O px 32 0.590268 4 O px + 16 0.240591 2 H s 21 -0.240591 3 H s + 41 0.240591 5 H s 46 -0.240591 6 H s + 20 -0.156428 2 H pz 25 0.156428 3 H pz + 45 -0.156428 5 H pz 50 0.156428 6 H pz + + Vector 15 Occ=0.000000D+00 E= 1.141704D+00 Symmetry=a1 + MO Center= -4.2D-16, -5.0D-15, 6.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.516045 1 O pz 34 0.516045 4 O pz + 3 -0.341909 1 O s 28 -0.341909 4 O s + 8 -0.323818 1 O py 33 0.323818 4 O py + 18 0.317581 2 H px 23 -0.317581 3 H px + 43 0.317581 5 H px 48 -0.317581 6 H px + + Vector 16 Occ=0.000000D+00 E= 1.246839D+00 Symmetry=b2 + MO Center= 7.9D-16, 6.5D-16, 3.0D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.196375 1 O pz 34 -1.196375 4 O pz + 3 0.777401 1 O s 28 -0.777401 4 O s + 8 -0.772762 1 O py 33 -0.772762 4 O py + 16 0.481390 2 H s 21 0.481390 3 H s + 41 -0.481390 5 H s 46 -0.481390 6 H s + + Vector 17 Occ=0.000000D+00 E= 1.262892D+00 Symmetry=a2 + MO Center= -1.1D-15, 2.1D-17, 1.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.446031 1 O px 32 -1.446031 4 O px + 16 0.448476 2 H s 21 -0.448476 3 H s + 41 -0.448476 5 H s 46 0.448476 6 H s + 17 0.363252 2 H s 22 -0.363252 3 H s + 42 -0.363252 5 H s 47 0.363252 6 H s + + Vector 18 Occ=0.000000D+00 E= 1.407122D+00 Symmetry=a1 + MO Center= -8.7D-17, -2.5D-15, -2.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.451791 1 O py 33 -0.451791 4 O py + 20 -0.372652 2 H pz 25 -0.372652 3 H pz + 45 -0.372652 5 H pz 50 -0.372652 6 H pz + 3 0.359033 1 O s 28 0.359033 4 O s + 9 0.287602 1 O pz 34 0.287602 4 O pz + + Vector 19 Occ=0.000000D+00 E= 1.549495D+00 Symmetry=b1 + MO Center= 2.5D-16, 2.0D-16, -5.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.372707 2 H py 24 -0.372707 3 H py + 44 -0.372707 5 H py 49 0.372707 6 H py + 18 0.249695 2 H px 23 0.249695 3 H px + 43 0.249695 5 H px 48 0.249695 6 H px + 20 -0.160179 2 H pz 25 0.160179 3 H pz + + Vector 20 Occ=0.000000D+00 E= 1.583125D+00 Symmetry=b2 + MO Center= -3.7D-15, 7.3D-15, -1.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.998579 1 O s 28 -2.998579 4 O s + 8 -1.979051 1 O py 33 -1.979051 4 O py + 9 0.598151 1 O pz 34 -0.598151 4 O pz + 17 0.515426 2 H s 22 0.515426 3 H s + 42 -0.515426 5 H s 47 -0.515426 6 H s + + Vector 21 Occ=0.000000D+00 E= 1.714240D+00 Symmetry=a1 + MO Center= -1.3D-14, 3.5D-14, -2.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.579253 1 O py 33 -0.579253 4 O py + 19 -0.453099 2 H py 24 -0.453099 3 H py + 44 0.453099 5 H py 49 0.453099 6 H py + 16 -0.247879 2 H s 21 -0.247879 3 H s + 41 -0.247879 5 H s 46 -0.247879 6 H s + + Vector 22 Occ=0.000000D+00 E= 1.720962D+00 Symmetry=b2 + MO Center= 1.6D-15, -3.1D-14, -2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.526954 1 O s 28 -2.526954 4 O s + 8 -1.495399 1 O py 33 -1.495399 4 O py + 9 -0.695809 1 O pz 34 0.695809 4 O pz + 16 -0.426719 2 H s 20 0.428062 2 H pz + 21 -0.426719 3 H s 25 0.428062 3 H pz + + Vector 23 Occ=0.000000D+00 E= 1.723051D+00 Symmetry=b1 + MO Center= 1.4D-14, 7.9D-16, -2.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.638855 1 O px 32 0.638855 4 O px + 16 0.413462 2 H s 21 -0.413462 3 H s + 41 0.413462 5 H s 46 -0.413462 6 H s + 20 0.406152 2 H pz 25 -0.406152 3 H pz + 45 0.406152 5 H pz 50 -0.406152 6 H pz + + Vector 24 Occ=0.000000D+00 E= 1.872792D+00 Symmetry=b1 + MO Center= -6.3D-15, 3.7D-15, -4.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.612636 1 O px 32 0.612636 4 O px + 18 0.479458 2 H px 23 0.479458 3 H px + 43 0.479458 5 H px 48 0.479458 6 H px + 17 0.421388 2 H s 22 -0.421388 3 H s + 42 0.421388 5 H s 47 -0.421388 6 H s + + Vector 25 Occ=0.000000D+00 E= 2.118613D+00 Symmetry=a2 + MO Center= -7.5D-15, -9.4D-16, -4.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.166046 1 O px 32 -1.166046 4 O px + 20 0.655291 2 H pz 25 -0.655291 3 H pz + 45 -0.655291 5 H pz 50 0.655291 6 H pz + 17 0.403341 2 H s 22 -0.403341 3 H s + 42 -0.403341 5 H s 47 0.403341 6 H s + + Vector 26 Occ=0.000000D+00 E= 2.177114D+00 Symmetry=a2 + MO Center= -5.3D-17, -3.4D-15, -5.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.733875 1 O px 32 -0.733875 4 O px + 18 0.643868 2 H px 23 0.643868 3 H px + 43 -0.643868 5 H px 48 -0.643868 6 H px + 17 0.581817 2 H s 22 -0.581817 3 H s + 42 -0.581817 5 H s 47 0.581817 6 H s + + Vector 27 Occ=0.000000D+00 E= 2.258863D+00 Symmetry=b2 + MO Center= 4.3D-15, -2.3D-15, -7.8D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.822537 1 O s 28 -3.822537 4 O s + 8 -1.357160 1 O py 33 -1.357160 4 O py + 9 -1.120596 1 O pz 34 1.120596 4 O pz + 16 -0.843418 2 H s 21 -0.843418 3 H s + 41 0.843418 5 H s 46 0.843418 6 H s + + Vector 28 Occ=0.000000D+00 E= 2.322741D+00 Symmetry=a1 + MO Center= 3.1D-15, -6.3D-15, 1.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.959111 1 O s 28 0.959111 4 O s + 9 -0.876322 1 O pz 34 -0.876322 4 O pz + 16 -0.765636 2 H s 21 -0.765636 3 H s + 41 -0.765636 5 H s 46 -0.765636 6 H s + 18 -0.401110 2 H px 23 0.401110 3 H px + + Vector 29 Occ=0.000000D+00 E= 2.621695D+00 Symmetry=a2 + MO Center= 3.4D-14, -3.4D-16, -5.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.967109 2 H py 24 -0.967109 3 H py + 44 0.967109 5 H py 49 -0.967109 6 H py + 16 -0.679966 2 H s 21 0.679966 3 H s + 41 0.679966 5 H s 46 -0.679966 6 H s + 17 -0.447026 2 H s 22 0.447026 3 H s + + Vector 30 Occ=0.000000D+00 E= 2.658544D+00 Symmetry=b2 + MO Center= -3.2D-14, -1.3D-15, -4.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.011024 2 H py 24 1.011024 3 H py + 44 1.011024 5 H py 49 1.011024 6 H py + 9 0.671656 1 O pz 34 -0.671656 4 O pz + 8 -0.551342 1 O py 33 -0.551342 4 O py + 3 0.531162 1 O s 28 -0.531162 4 O s + + Vector 31 Occ=0.000000D+00 E= 2.872014D+00 Symmetry=a1 + MO Center= 1.6D-15, 5.8D-15, 3.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.613389 1 O s 28 1.613389 4 O s + 2 -0.730399 1 O s 27 -0.730399 4 O s + 9 -0.585994 1 O pz 34 -0.585994 4 O pz + 5 -0.579203 1 O py 30 0.579203 4 O py + 16 -0.461247 2 H s 21 -0.461247 3 H s + + Vector 32 Occ=0.000000D+00 E= 3.329895D+00 Symmetry=a1 + MO Center= 5.9D-16, -4.5D-15, -1.4D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.482269 1 O s 28 1.482269 4 O s + 2 -0.840671 1 O s 27 -0.840671 4 O s + 9 -0.741760 1 O pz 34 -0.741760 4 O pz + 16 -0.593328 2 H s 21 -0.593328 3 H s + 41 -0.593328 5 H s 46 -0.593328 6 H s + + Vector 33 Occ=0.000000D+00 E= 3.443687D+00 Symmetry=b2 + MO Center= -4.8D-15, -2.2D-14, -5.4D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 4.435278 1 O s 28 -4.435278 4 O s + 9 -1.264144 1 O pz 34 1.264144 4 O pz + 8 -1.119860 1 O py 33 -1.119860 4 O py + 2 -0.963579 1 O s 27 0.963579 4 O s + 1 -0.556065 1 O s 13 -0.555337 1 O dyy + + Vector 34 Occ=0.000000D+00 E= 3.533134D+00 Symmetry=b1 + MO Center= -4.4D-16, -1.1D-14, 1.1D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.847140 1 O px 29 0.847140 4 O px + 7 -0.333953 1 O px 32 -0.333953 4 O px + 18 0.199356 2 H px 23 0.199356 3 H px + 43 0.199356 5 H px 48 0.199356 6 H px + 20 0.124993 2 H pz 25 -0.124993 3 H pz + + Vector 35 Occ=0.000000D+00 E= 3.680269D+00 Symmetry=a1 + MO Center= 9.4D-16, 1.8D-13, 1.1D-01, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.665868 1 O s 28 1.665868 4 O s + 6 -0.719539 1 O pz 31 -0.719539 4 O pz + 16 -0.673132 2 H s 21 -0.673132 3 H s + 41 -0.673132 5 H s 46 -0.673132 6 H s + 2 -0.626790 1 O s 27 -0.626790 4 O s + + Vector 36 Occ=0.000000D+00 E= 3.754215D+00 Symmetry=a2 + MO Center= -3.4D-14, 1.2D-14, 5.4D-02, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.824789 1 O px 29 -0.824789 4 O px + 7 -0.543501 1 O px 32 0.543501 4 O px + 11 0.403080 1 O dxy 36 0.403080 4 O dxy + 18 0.285946 2 H px 23 0.285946 3 H px + 43 -0.285946 5 H px 48 -0.285946 6 H px + + Vector 37 Occ=0.000000D+00 E= 3.831462D+00 Symmetry=b2 + MO Center= 4.4D-14, -1.4D-13, 2.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 6.677555 1 O s 28 -6.677555 4 O s + 8 -2.387848 1 O py 33 -2.387848 4 O py + 2 -1.229932 1 O s 27 1.229932 4 O s + 1 -0.656589 1 O s 26 0.656589 4 O s + 16 -0.569060 2 H s 21 -0.569060 3 H s + + Vector 38 Occ=0.000000D+00 E= 4.114131D+00 Symmetry=b2 + MO Center= -7.8D-17, -8.9D-15, -8.5D-02, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.573136 2 H s 21 0.573136 3 H s + 41 -0.573136 5 H s 46 -0.573136 6 H s + 6 0.502589 1 O pz 31 -0.502589 4 O pz + 3 -0.489945 1 O s 28 0.489945 4 O s + 13 0.461465 1 O dyy 38 -0.461465 4 O dyy + + Vector 39 Occ=0.000000D+00 E= 4.386514D+00 Symmetry=a1 + MO Center= 2.3D-15, 2.3D-15, 1.6D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.600507 1 O dxx 35 0.600507 4 O dxx + 15 -0.538546 1 O dzz 40 -0.538546 4 O dzz + 14 0.427740 1 O dyz 39 -0.427740 4 O dyz + 9 0.204309 1 O pz 34 0.204309 4 O pz + 3 -0.201073 1 O s 28 -0.201073 4 O s + + Vector 40 Occ=0.000000D+00 E= 4.397423D+00 Symmetry=b1 + MO Center= -1.3D-15, 1.6D-15, 1.4D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.091747 1 O dxy 36 -1.091747 4 O dxy + 19 0.128859 2 H py 24 -0.128859 3 H py + 44 -0.128859 5 H py 49 0.128859 6 H py + 4 0.116356 1 O px 29 0.116356 4 O px + 12 -0.104384 1 O dxz 37 -0.104384 4 O dxz + + Vector 41 Occ=0.000000D+00 E= 4.506344D+00 Symmetry=a1 + MO Center= -4.3D-16, -4.2D-18, 1.0D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.996384 1 O dyz 39 -0.996384 4 O dyz + 3 0.759363 1 O s 28 0.759363 4 O s + 9 -0.398385 1 O pz 34 -0.398385 4 O pz + 2 -0.374081 1 O s 27 -0.374081 4 O s + 16 -0.326891 2 H s 21 -0.326891 3 H s + + Vector 42 Occ=0.000000D+00 E= 4.863319D+00 Symmetry=b2 + MO Center= 1.2D-15, -3.0D-15, 1.5D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.845108 1 O s 28 -0.845108 4 O s + 10 -0.726025 1 O dxx 35 0.726025 4 O dxx + 15 0.670223 1 O dzz 40 -0.670223 4 O dzz + 9 -0.348014 1 O pz 34 0.348014 4 O pz + 8 -0.267548 1 O py 33 -0.267548 4 O py + + Vector 43 Occ=0.000000D+00 E= 5.145967D+00 Symmetry=b1 + MO Center= 3.3D-16, -6.6D-17, 1.1D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.532803 1 O dxz 37 1.532803 4 O dxz + 7 -0.474430 1 O px 32 -0.474430 4 O px + 16 -0.443658 2 H s 21 0.443658 3 H s + 41 -0.443658 5 H s 46 0.443658 6 H s + 20 -0.309748 2 H pz 25 0.309748 3 H pz + + Vector 44 Occ=0.000000D+00 E= 5.424977D+00 Symmetry=a2 + MO Center= -4.5D-16, -1.6D-15, 1.4D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.544963 1 O dxz 37 -1.544963 4 O dxz + 11 -0.565235 1 O dxy 36 -0.565235 4 O dxy + 7 -0.508328 1 O px 32 0.508328 4 O px + 16 -0.453526 2 H s 21 0.453526 3 H s + 41 0.453526 5 H s 46 -0.453526 6 H s + + Vector 45 Occ=0.000000D+00 E= 5.545645D+00 Symmetry=a1 + MO Center= -8.1D-16, -4.2D-15, 1.6D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.612880 1 O dyy 38 -0.612880 4 O dyy + 15 0.581324 1 O dzz 40 0.581324 4 O dzz + 10 0.564640 1 O dxx 35 0.564640 4 O dxx + 8 0.369309 1 O py 33 -0.369309 4 O py + 5 -0.202641 1 O py 30 0.202641 4 O py + + Vector 46 Occ=0.000000D+00 E= 5.725086D+00 Symmetry=b2 + MO Center= 3.8D-15, 2.0D-15, 1.7D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.701101 1 O dyz 39 1.701101 4 O dyz + 3 1.142538 1 O s 28 -1.142538 4 O s + 8 -0.432971 1 O py 33 -0.432971 4 O py + 9 -0.430034 1 O pz 34 0.430034 4 O pz + 6 -0.358741 1 O pz 31 0.358741 4 O pz + + Vector 47 Occ=0.000000D+00 E= 5.754913D+00 Symmetry=a2 + MO Center= -8.3D-15, -5.3D-16, 1.2D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.627691 1 O dxy 36 1.627691 4 O dxy + 7 -0.572746 1 O px 32 0.572746 4 O px + 12 0.549705 1 O dxz 37 -0.549705 4 O dxz + 4 -0.387149 1 O px 29 0.387149 4 O px + 16 -0.384328 2 H s 21 0.384328 3 H s + + Vector 48 Occ=0.000000D+00 E= 6.821675D+00 Symmetry=b2 + MO Center= 4.4D-16, 2.6D-15, 1.5D-01, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.277049 1 O dyy 38 -1.277049 4 O dyy + 5 -1.109956 1 O py 30 -1.109956 4 O py + 2 0.490325 1 O s 27 -0.490325 4 O s + 8 -0.425813 1 O py 33 -0.425813 4 O py + 9 0.399530 1 O pz 34 -0.399530 4 O pz + + Vector 49 Occ=0.000000D+00 E= 8.147184D+00 Symmetry=a1 + MO Center= 9.7D-17, 3.2D-17, 1.4D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.321007 1 O s 27 1.321007 4 O s + 3 1.183578 1 O s 28 1.183578 4 O s + 13 -1.049909 1 O dyy 38 -1.049909 4 O dyy + 10 -0.987604 1 O dxx 35 -0.987604 4 O dxx + 15 -0.951493 1 O dzz 40 -0.951493 4 O dzz + + Vector 50 Occ=0.000000D+00 E= 8.466780D+00 Symmetry=b2 + MO Center= 4.5D-16, -1.0D-15, 1.6D-01, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 4.034513 1 O s 28 -4.034513 4 O s + 13 -1.320345 1 O dyy 38 1.320345 4 O dyy + 10 -1.198298 1 O dxx 35 1.198298 4 O dxx + 8 -1.154500 1 O py 15 -1.150950 1 O dzz + 33 -1.154500 4 O py 40 1.150950 4 O dzz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.12317796 + + moments of inertia (a.u.) + ------------------ + 39.159445893898 0.000000000000 0.000000000000 + 0.000000000000 14.884278749696 0.000000000000 + 0.000000000000 0.000000000000 40.041700909395 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -10.000000 -10.000000 20.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 21.522729 10.761364 10.761364 0.000000 + + 2 2 0 0 -73.898691 -40.860375 -40.860375 7.822059 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -47.902293 -32.878807 -32.878807 17.855322 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -52.123141 -29.190394 -29.190394 6.257647 + + + Parallel integral file used 6 records with 0 large values + + !! warning: dft energy failed + + Task times cpu: 0.5s wall: 0.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + Water geometry optimization in cc-pvdz basis set + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H cc-pvdz 3 5 2s1p + O cc-pvdz 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1 16 + a2 9 + b1 9 + b2 16 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 99 + AO basis - number of functions: 50 + number of shells: 24 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 6.0 434 + H 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 99 iters 99 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Water geometry optimization in cc-pvdz basis set + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 b1 5 b2 + 6 a2 7 a1 8 b1 9 b2 10 a2 + 11 a1 12 b2 13 a1 14 b1 15 a1 + 16 b2 17 a2 18 a1 19 b1 20 b2 + + Time after variat. SCF: 0.8 + Time prior to 1st pass: 0.8 + + Integral file = ./h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 7 Max. records in file = 112791 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.456D+04 #integrals = 2.235D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 601506 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.64 25641618 + Stack Space remaining (MW): 26.21 26213964 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -119.6163456651 -1.84D+02 1.15D+00 9.58D+01 1.0 + d= 0,ls=0.0,diis 2 -135.1164245474 -1.55D+01 1.89D-01 1.22D+02 1.2 + d= 0,ls=0.0,diis 3 -145.7609227017 -1.06D+01 1.99D-01 3.84D+01 1.3 + restart from atomic guess + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -151.52445821 + + Parallel integral file used 6 records with 0 large values + + + Non-variational initial energy + ------------------------------ + + Total energy = -269.885467 + 1-e energy = -333.998484 + 2-e energy = 0.000000 + HOMO = -12.801444 + LUMO = -9.691671 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 b2 5 a1 + 6 b1 7 a2 8 b2 9 b2 10 a1 + 11 a1 12 b1 13 b1 14 a1 15 a1 + 16 a2 17 b2 18 b2 19 a1 20 b1 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./h2o.movecs + Time after variat. SCF: 1.4 + Time prior to 1st pass: 1.4 + + Integral file = ./h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 7 Max. records in file = 112791 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.456D+04 #integrals = 2.235D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.64 25641618 + Stack Space remaining (MW): 26.21 26213964 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -129.0729672576 1.67D+01 2.17D-01 1.84D+02 1.6 + d= 0,ls=0.5,diis 2 -150.1737120662 -2.11D+01 1.56D-02 7.71D+00 1.7 + d= 0,ls=0.5,diis 3 -150.5811088488 -4.07D-01 1.45D-02 3.45D+00 1.8 + d= 0,ls=0.5,diis 4 -150.8423950573 -2.61D-01 1.13D-02 7.94D-01 1.9 + d= 0,ls=0.5,diis 5 -150.9154921656 -7.31D-02 6.06D-03 7.45D-02 2.1 + d= 0,ls=0.5,diis 6 -150.9253169644 -9.82D-03 2.51D-03 4.66D-03 2.2 + d= 0,ls=0.5,diis 7 -150.9263660303 -1.05D-03 1.18D-03 1.07D-03 2.3 + d= 0,ls=0.5,diis 8 -150.9265946245 -2.29D-04 6.22D-04 4.60D-04 2.5 + d= 0,ls=0.5,diis 9 -150.9266701870 -7.56D-05 3.43D-04 1.74D-04 2.6 + d= 0,ls=0.5,diis 10 -150.9266974772 -2.73D-05 1.91D-04 4.23D-05 2.7 + d= 0,ls=0.5,diis 11 -150.9267052342 -7.76D-06 1.03D-04 1.11D-05 2.8 + d= 0,ls=0.5,diis 12 -150.9267074317 -2.20D-06 5.82D-05 3.77D-06 3.0 + d= 0,ls=0.5,diis 13 -150.9267081554 -7.24D-07 3.31D-05 1.24D-06 3.1 + d= 0,ls=0.5,diis 14 -150.9267083944 -2.39D-07 1.89D-05 3.97D-07 3.2 + d= 0,ls=0.5,diis 15 -150.9267084728 -7.83D-08 1.09D-05 1.28D-07 3.3 + d= 0,ls=0.5,diis 16 -150.9267084986 -2.58D-08 6.30D-06 4.17D-08 3.5 + + + Total DFT energy = -150.926708507204 + One electron energy = -332.882055731772 + Coulomb energy = 135.738460644675 + Exchange-Corr. energy = -17.896130530312 + Nuclear repulsion energy = 64.113017110205 + + Numeric. integr. density = 20.000002877525 + + Total iterative time = 2.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 4.0 4.0 + a2 1.0 1.0 + b1 2.0 2.0 + b2 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.874399D+01 Symmetry=a1 + MO Center= 4.8D-22, 8.2D-17, 1.5D-01, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711127 1 O s 26 0.711127 4 O s + + Vector 2 Occ=2.000000D+00 E=-1.874299D+01 Symmetry=b2 + MO Center= -7.8D-22, 7.3D-17, 1.5D-01, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.710402 1 O s 26 -0.710402 4 O s + + Vector 3 Occ=2.000000D+00 E=-1.496811D+00 Symmetry=a1 + MO Center= -1.1D-16, -4.9D-16, 4.3D-02, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.313638 1 O s 27 0.313638 4 O s + 5 -0.228506 1 O py 30 0.228506 4 O py + 3 0.145455 1 O s 28 0.145455 4 O s + 16 0.066957 2 H s 21 0.066957 3 H s + 41 0.066957 5 H s 46 0.066957 6 H s + + Vector 4 Occ=2.000000D+00 E=-7.815290D-01 Symmetry=b2 + MO Center= -4.3D-18, 3.5D-16, -4.9D-02, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.337226 1 O s 28 -0.337226 4 O s + 2 0.314385 1 O s 27 -0.314385 4 O s + 5 0.163304 1 O py 30 0.163304 4 O py + 16 0.128515 2 H s 21 0.128515 3 H s + 41 -0.128515 5 H s 46 -0.128515 6 H s + + Vector 5 Occ=2.000000D+00 E=-7.587789D-01 Symmetry=a1 + MO Center= -6.2D-15, 2.8D-17, -7.0D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.340139 1 O pz 31 0.340139 4 O pz + 5 -0.222509 1 O py 30 0.222509 4 O py + 16 -0.167025 2 H s 21 -0.167025 3 H s + 41 -0.167025 5 H s 46 -0.167025 6 H s + 9 0.109597 1 O pz 34 0.109597 4 O pz + + Vector 6 Occ=2.000000D+00 E=-7.519867D-01 Symmetry=b1 + MO Center= 5.2D-15, -1.4D-15, -5.3D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.379675 1 O px 29 0.379675 4 O px + 16 -0.168661 2 H s 21 0.168661 3 H s + 41 -0.168661 5 H s 46 0.168661 6 H s + 7 0.137886 1 O px 32 0.137886 4 O px + 11 -0.061872 1 O dxy 36 0.061872 4 O dxy + + Vector 7 Occ=2.000000D+00 E=-5.450993D-01 Symmetry=a1 + MO Center= 1.2D-15, 3.9D-15, 2.7D-01, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.393016 1 O py 30 -0.393016 4 O py + 3 0.269562 1 O s 28 0.269562 4 O s + 6 0.205420 1 O pz 31 0.205420 4 O pz + 8 0.163176 1 O py 33 -0.163176 4 O py + 9 0.115388 1 O pz 34 0.115388 4 O pz + + Vector 8 Occ=2.000000D+00 E=-2.962038D-01 Symmetry=a2 + MO Center= 8.6D-18, 1.4D-15, -4.6D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.444972 1 O px 29 -0.444972 4 O px + 7 0.297623 1 O px 32 -0.297623 4 O px + 16 -0.212836 2 H s 21 0.212836 3 H s + 41 0.212836 5 H s 46 -0.212836 6 H s + 17 -0.190549 2 H s 22 0.190549 3 H s + + Vector 9 Occ=2.000000D+00 E=-2.508686D-01 Symmetry=b2 + MO Center= -5.7D-18, -4.1D-15, 1.8D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.450239 1 O pz 31 -0.450239 4 O pz + 9 0.356614 1 O pz 34 -0.356614 4 O pz + 16 -0.155649 2 H s 21 -0.155649 3 H s + 41 0.155649 5 H s 46 0.155649 6 H s + 3 0.138648 1 O s 28 -0.138648 4 O s + + Vector 10 Occ=2.000000D+00 E=-1.210174D-01 Symmetry=b1 + MO Center= -4.3D-16, 2.4D-15, -5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.403485 2 H s 22 -0.403485 3 H s + 42 0.403485 5 H s 47 -0.403485 6 H s + 4 0.291913 1 O px 7 0.292868 1 O px + 29 0.291913 4 O px 32 0.292868 4 O px + 16 0.285469 2 H s 21 -0.285469 3 H s + + Vector 11 Occ=0.000000D+00 E=-1.506388D-01 Symmetry=a1 + MO Center= -5.4D-16, -5.3D-15, -6.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.483323 1 O s 28 0.483323 4 O s + 17 -0.279690 2 H s 22 -0.279690 3 H s + 42 -0.279690 5 H s 47 -0.279690 6 H s + 6 -0.234004 1 O pz 31 -0.234004 4 O pz + 16 -0.196550 2 H s 21 -0.196550 3 H s + + Vector 12 Occ=0.000000D+00 E= 8.524156D-02 Symmetry=b2 + MO Center= -3.6D-14, 3.3D-15, -7.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.112470 2 H s 22 1.112470 3 H s + 42 -1.112470 5 H s 47 -1.112470 6 H s + 3 -0.529112 1 O s 28 0.529112 4 O s + 9 0.258981 1 O pz 34 -0.258981 4 O pz + 6 0.187683 1 O pz 31 -0.187683 4 O pz + + Vector 13 Occ=0.000000D+00 E= 1.734680D-01 Symmetry=a2 + MO Center= 4.1D-14, -6.4D-15, -6.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.890101 2 H s 22 -1.890101 3 H s + 42 -1.890101 5 H s 47 1.890101 6 H s + 7 0.461805 1 O px 32 -0.461805 4 O px + 4 0.289644 1 O px 29 -0.289644 4 O px + 16 0.112921 2 H s 21 -0.112921 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.657307D-01 Symmetry=b1 + MO Center= -1.1D-14, 8.2D-15, -5.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.747755 2 H s 22 -0.747755 3 H s + 42 0.747755 5 H s 47 -0.747755 6 H s + 16 -0.516793 2 H s 21 0.516793 3 H s + 41 -0.516793 5 H s 46 0.516793 6 H s + 12 -0.110125 1 O dxz 37 -0.110125 4 O dxz + + Vector 15 Occ=0.000000D+00 E= 3.227238D-01 Symmetry=a1 + MO Center= 1.0D-14, 3.1D-15, -6.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.480617 1 O s 28 0.480617 4 O s + 17 -0.463994 2 H s 22 -0.463994 3 H s + 42 -0.463994 5 H s 47 -0.463994 6 H s + 16 0.416681 2 H s 21 0.416681 3 H s + 41 0.416681 5 H s 46 0.416681 6 H s + + Vector 16 Occ=0.000000D+00 E= 3.869827D-01 Symmetry=b2 + MO Center= -3.4D-15, -5.5D-16, 7.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.380443 1 O s 28 -2.380443 4 O s + 8 -1.691424 1 O py 33 -1.691424 4 O py + 5 -0.361420 1 O py 30 -0.361420 4 O py + 16 0.247415 2 H s 21 0.247415 3 H s + 41 -0.247415 5 H s 46 -0.247415 6 H s + + Vector 17 Occ=0.000000D+00 E= 5.660302D-01 Symmetry=a2 + MO Center= 1.5D-14, -3.2D-15, -4.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.344630 2 H s 22 -1.344630 3 H s + 42 -1.344630 5 H s 47 1.344630 6 H s + 16 -0.679103 2 H s 21 0.679103 3 H s + 41 0.679103 5 H s 46 -0.679103 6 H s + 4 -0.214941 1 O px 29 0.214941 4 O px + + Vector 18 Occ=0.000000D+00 E= 6.068524D-01 Symmetry=a1 + MO Center= 6.9D-16, -4.4D-17, -1.6D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.519868 1 O pz 34 0.519868 4 O pz + 6 -0.416777 1 O pz 31 -0.416777 4 O pz + 20 0.229582 2 H pz 25 0.229582 3 H pz + 45 0.229582 5 H pz 50 0.229582 6 H pz + 3 -0.199478 1 O s 28 -0.199478 4 O s + + Vector 19 Occ=0.000000D+00 E= 6.865850D-01 Symmetry=a1 + MO Center= 6.7D-17, -6.0D-16, 5.0D-04, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.474723 1 O pz 34 0.474723 4 O pz + 8 -0.409909 1 O py 33 0.409909 4 O py + 18 0.309912 2 H px 23 -0.309912 3 H px + 43 0.309912 5 H px 48 -0.309912 6 H px + 3 -0.264017 1 O s 28 -0.264017 4 O s + + Vector 20 Occ=0.000000D+00 E= 6.947239D-01 Symmetry=b2 + MO Center= -1.0D-15, 2.7D-16, -4.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.976492 2 H s 22 0.976492 3 H s + 42 -0.976492 5 H s 47 -0.976492 6 H s + 8 -0.838523 1 O py 33 -0.838523 4 O py + 9 0.617383 1 O pz 34 -0.617383 4 O pz + 3 0.473639 1 O s 28 -0.473639 4 O s + + Vector 21 Occ=0.000000D+00 E= 7.716893D-01 Symmetry=b1 + MO Center= -1.2D-15, 1.3D-15, 1.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.948545 1 O px 32 0.948545 4 O px + 4 -0.545986 1 O px 29 -0.545986 4 O px + 17 0.483110 2 H s 22 -0.483110 3 H s + 42 0.483110 5 H s 47 -0.483110 6 H s + 18 0.146657 2 H px 23 0.146657 3 H px + + Vector 22 Occ=0.000000D+00 E= 7.954199D-01 Symmetry=b2 + MO Center= -6.8D-15, -5.9D-14, 2.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.076419 1 O s 28 -2.076419 4 O s + 8 -1.639227 1 O py 33 -1.639227 4 O py + 9 -0.945504 1 O pz 34 0.945504 4 O pz + 17 0.566288 2 H s 22 0.566288 3 H s + 42 -0.566288 5 H s 47 -0.566288 6 H s + + Vector 23 Occ=0.000000D+00 E= 8.587460D-01 Symmetry=a1 + MO Center= 1.1D-15, 5.7D-14, 1.9D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.831671 1 O py 33 -0.831671 4 O py + 3 0.686128 1 O s 28 0.686128 4 O s + 5 -0.446333 1 O py 30 0.446333 4 O py + 2 -0.377035 1 O s 27 -0.377035 4 O s + 9 0.343294 1 O pz 34 0.343294 4 O pz + + Vector 24 Occ=0.000000D+00 E= 9.755993D-01 Symmetry=a2 + MO Center= -3.1D-15, -9.5D-16, 2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.801498 1 O px 32 -1.801498 4 O px + 17 1.096862 2 H s 22 -1.096862 3 H s + 42 -1.096862 5 H s 47 1.096862 6 H s + 4 -0.560601 1 O px 29 0.560601 4 O px + 16 0.270631 2 H s 21 -0.270631 3 H s + + Vector 25 Occ=0.000000D+00 E= 1.091951D+00 Symmetry=b2 + MO Center= -9.8D-16, 1.6D-15, 4.3D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.399409 1 O s 28 -1.399409 4 O s + 8 -1.383445 1 O py 33 -1.383445 4 O py + 9 1.077301 1 O pz 34 -1.077301 4 O pz + 5 0.549551 1 O py 30 0.549551 4 O py + 6 -0.364802 1 O pz 31 0.364802 4 O pz + + Vector 26 Occ=0.000000D+00 E= 1.170819D+00 Symmetry=b1 + MO Center= 1.9D-16, 1.0D-16, -4.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.378640 2 H py 24 -0.378640 3 H py + 44 -0.378640 5 H py 49 0.378640 6 H py + 11 -0.277562 1 O dxy 36 0.277562 4 O dxy + 16 0.206782 2 H s 21 -0.206782 3 H s + 41 0.206782 5 H s 46 -0.206782 6 H s + + Vector 27 Occ=0.000000D+00 E= 1.207067D+00 Symmetry=a1 + MO Center= 2.2D-16, -6.6D-16, -2.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.404126 2 H py 24 0.404126 3 H py + 44 -0.404126 5 H py 49 -0.404126 6 H py + 8 -0.383846 1 O py 33 0.383846 4 O py + 2 -0.349515 1 O s 27 -0.349515 4 O s + 3 0.344875 1 O s 28 0.344875 4 O s + + Vector 28 Occ=0.000000D+00 E= 1.256536D+00 Symmetry=b2 + MO Center= 8.6D-16, -7.7D-18, -3.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.691192 1 O pz 34 -0.691192 4 O pz + 3 0.487998 1 O s 28 -0.487998 4 O s + 8 -0.384814 1 O py 18 0.386711 2 H px + 23 -0.386711 3 H px 33 -0.384814 4 O py + 43 -0.386711 5 H px 48 0.386711 6 H px + + Vector 29 Occ=0.000000D+00 E= 1.299141D+00 Symmetry=b1 + MO Center= -3.5D-16, 1.9D-16, -4.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.499805 2 H pz 25 -0.499805 3 H pz + 45 0.499805 5 H pz 50 -0.499805 6 H pz + 7 0.413866 1 O px 32 0.413866 4 O px + 16 0.206851 2 H s 21 -0.206851 3 H s + 41 0.206851 5 H s 46 -0.206851 6 H s + + Vector 30 Occ=0.000000D+00 E= 1.533577D+00 Symmetry=a1 + MO Center= 4.7D-15, 3.9D-16, -4.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.563198 1 O s 27 0.563198 4 O s + 6 -0.461711 1 O pz 31 -0.461711 4 O pz + 3 -0.417369 1 O s 28 -0.417369 4 O s + 9 0.386217 1 O pz 34 0.386217 4 O pz + 20 -0.320185 2 H pz 25 -0.320185 3 H pz + + Vector 31 Occ=0.000000D+00 E= 1.648950D+00 Symmetry=b1 + MO Center= -6.1D-15, 1.3D-15, -4.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.526967 2 H px 23 0.526967 3 H px + 43 0.526967 5 H px 48 0.526967 6 H px + 4 0.412623 1 O px 29 0.412623 4 O px + 17 0.290631 2 H s 22 -0.290631 3 H s + 42 0.290631 5 H s 47 -0.290631 6 H s + + Vector 32 Occ=0.000000D+00 E= 1.841103D+00 Symmetry=a2 + MO Center= -3.2D-15, -6.0D-17, -5.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.630393 1 O px 32 -0.630393 4 O px + 20 0.622046 2 H pz 25 -0.622046 3 H pz + 45 -0.622046 5 H pz 50 0.622046 6 H pz + 18 -0.278114 2 H px 23 -0.278114 3 H px + 43 0.278114 5 H px 48 0.278114 6 H px + + Vector 33 Occ=0.000000D+00 E= 2.003614D+00 Symmetry=a2 + MO Center= 3.0D-14, -1.7D-15, -5.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.568776 2 H px 23 0.568776 3 H px + 43 -0.568776 5 H px 48 -0.568776 6 H px + 17 0.343685 2 H s 19 0.342660 2 H py + 22 -0.343685 3 H s 24 -0.342660 3 H py + 42 -0.343685 5 H s 44 0.342660 5 H py + + Vector 34 Occ=0.000000D+00 E= 2.062803D+00 Symmetry=b2 + MO Center= -3.2D-14, -2.9D-16, -3.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.606532 1 O s 28 -3.606532 4 O s + 8 -1.771396 1 O py 33 -1.771396 4 O py + 2 -0.963234 1 O s 27 0.963234 4 O s + 1 -0.473258 1 O s 26 0.473258 4 O s + 16 -0.383506 2 H s 21 -0.383506 3 H s + + Vector 35 Occ=0.000000D+00 E= 2.225064D+00 Symmetry=a1 + MO Center= 1.5D-15, 6.0D-15, -2.8D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.792847 1 O s 28 1.792847 4 O s + 16 -0.794050 2 H s 21 -0.794050 3 H s + 41 -0.794050 5 H s 46 -0.794050 6 H s + 2 -0.740365 1 O s 27 -0.740365 4 O s + 9 -0.707975 1 O pz 34 -0.707975 4 O pz + + Vector 36 Occ=0.000000D+00 E= 2.298457D+00 Symmetry=b1 + MO Center= -6.6D-16, -1.6D-16, 1.2D-02, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.047698 1 O dxy 36 -1.047698 4 O dxy + 19 0.247374 2 H py 24 -0.247374 3 H py + 44 -0.247374 5 H py 49 0.247374 6 H py + 4 0.184315 1 O px 29 0.184315 4 O px + 16 0.140149 2 H s 21 -0.140149 3 H s + + Vector 37 Occ=0.000000D+00 E= 2.339600D+00 Symmetry=b2 + MO Center= 3.1D-15, -3.1D-15, -4.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.547907 1 O s 28 -3.547907 4 O s + 8 -1.277043 1 O py 33 -1.277043 4 O py + 16 -0.933404 2 H s 21 -0.933404 3 H s + 41 0.933404 5 H s 46 0.933404 6 H s + 19 0.646368 2 H py 24 0.646368 3 H py + + Vector 38 Occ=0.000000D+00 E= 2.361414D+00 Symmetry=a2 + MO Center= -5.8D-16, -3.1D-16, -5.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.925901 2 H py 24 -0.925901 3 H py + 44 0.925901 5 H py 49 -0.925901 6 H py + 16 -0.599790 2 H s 21 0.599790 3 H s + 41 0.599790 5 H s 46 -0.599790 6 H s + 17 -0.391754 2 H s 22 0.391754 3 H s + + Vector 39 Occ=0.000000D+00 E= 2.402804D+00 Symmetry=a1 + MO Center= 2.3D-16, -1.3D-16, -4.2D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.045922 1 O s 28 1.045922 4 O s + 14 0.744109 1 O dyz 39 -0.744109 4 O dyz + 2 -0.414921 1 O s 27 -0.414921 4 O s + 15 -0.393501 1 O dzz 40 -0.393501 4 O dzz + 9 -0.374074 1 O pz 34 -0.374074 4 O pz + + Vector 40 Occ=0.000000D+00 E= 2.663249D+00 Symmetry=b2 + MO Center= 3.7D-15, 4.3D-14, -8.8D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 6.939873 1 O s 28 -6.939873 4 O s + 8 -2.255433 1 O py 33 -2.255433 4 O py + 9 -1.410673 1 O pz 34 1.410673 4 O pz + 2 -1.254927 1 O s 27 1.254927 4 O s + 1 -0.704349 1 O s 26 0.704349 4 O s + + Vector 41 Occ=0.000000D+00 E= 2.694146D+00 Symmetry=a1 + MO Center= 4.1D-16, -3.9D-14, -1.5D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.947734 1 O s 28 1.947734 4 O s + 9 -1.037230 1 O pz 34 -1.037230 4 O pz + 2 -0.908237 1 O s 16 -0.908584 2 H s + 21 -0.908584 3 H s 27 -0.908237 4 O s + 41 -0.908584 5 H s 46 -0.908584 6 H s + + Vector 42 Occ=0.000000D+00 E= 3.092966D+00 Symmetry=b2 + MO Center= 1.3D-15, 4.4D-17, 3.3D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.464328 1 O s 28 -2.464328 4 O s + 8 -0.814165 1 O py 33 -0.814165 4 O py + 9 -0.753885 1 O pz 34 0.753885 4 O pz + 10 -0.702704 1 O dxx 35 0.702704 4 O dxx + 15 0.600423 1 O dzz 40 -0.600423 4 O dzz + + Vector 43 Occ=0.000000D+00 E= 3.299922D+00 Symmetry=a1 + MO Center= 1.1D-17, -6.2D-16, 1.5D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.651013 1 O dyy 38 0.651013 4 O dyy + 10 -0.532858 1 O dxx 15 -0.534366 1 O dzz + 35 -0.532858 4 O dxx 40 -0.534366 4 O dzz + 8 -0.505635 1 O py 33 0.505635 4 O py + 2 -0.368694 1 O s 27 -0.368694 4 O s + + Vector 44 Occ=0.000000D+00 E= 3.311708D+00 Symmetry=b1 + MO Center= -8.7D-17, 1.3D-15, 3.7D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.530500 1 O dxz 37 1.530500 4 O dxz + 7 -0.634104 1 O px 32 -0.634104 4 O px + 16 -0.517218 2 H s 21 0.517218 3 H s + 41 -0.517218 5 H s 46 0.517218 6 H s + 20 -0.406664 2 H pz 25 0.406664 3 H pz + + Vector 45 Occ=0.000000D+00 E= 3.609479D+00 Symmetry=a2 + MO Center= -2.6D-15, -1.9D-16, 3.9D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.391019 1 O dxz 37 -1.391019 4 O dxz + 11 -0.878378 1 O dxy 36 -0.878378 4 O dxy + 7 -0.513114 1 O px 32 0.513114 4 O px + 16 -0.438146 2 H s 21 0.438146 3 H s + 41 0.438146 5 H s 46 -0.438146 6 H s + + Vector 46 Occ=0.000000D+00 E= 3.654084D+00 Symmetry=b2 + MO Center= 1.6D-15, 2.3D-16, 1.4D-01, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.734842 1 O dyz 39 1.734842 4 O dyz + 3 0.694082 1 O s 28 -0.694082 4 O s + 8 -0.403106 1 O py 33 -0.403106 4 O py + 9 -0.395056 1 O pz 34 0.395056 4 O pz + 19 0.284951 2 H py 24 0.284951 3 H py + + Vector 47 Occ=0.000000D+00 E= 3.713793D+00 Symmetry=a2 + MO Center= -9.6D-16, -1.0D-15, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.524886 1 O dxy 36 1.524886 4 O dxy + 7 -0.914518 1 O px 32 0.914518 4 O px + 12 0.854284 1 O dxz 37 -0.854284 4 O dxz + 16 -0.583457 2 H s 21 0.583457 3 H s + 41 0.583457 5 H s 46 -0.583457 6 H s + + Vector 48 Occ=0.000000D+00 E= 3.969843D+00 Symmetry=b2 + MO Center= 3.8D-16, 7.8D-16, 1.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.276751 1 O dyy 38 -1.276751 4 O dyy + 9 0.788039 1 O pz 34 -0.788039 4 O pz + 5 -0.726256 1 O py 30 -0.726256 4 O py + 8 -0.676988 1 O py 33 -0.676988 4 O py + 15 -0.574814 1 O dzz 40 0.574814 4 O dzz + + Vector 49 Occ=0.000000D+00 E= 5.295867D+00 Symmetry=a1 + MO Center= -6.1D-17, 2.6D-16, 1.2D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.527197 1 O s 28 1.527197 4 O s + 10 -1.087595 1 O dxx 35 -1.087595 4 O dxx + 2 1.065833 1 O s 27 1.065833 4 O s + 13 -1.056523 1 O dyy 38 -1.056523 4 O dyy + 15 -1.032095 1 O dzz 40 -1.032095 4 O dzz + + Vector 50 Occ=0.000000D+00 E= 5.864179D+00 Symmetry=b2 + MO Center= -4.4D-16, -3.1D-15, 1.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.041699 1 O s 28 -5.041699 4 O s + 13 -1.502897 1 O dyy 38 1.502897 4 O dyy + 8 -1.413217 1 O py 33 -1.413217 4 O py + 10 -1.225550 1 O dxx 35 1.225550 4 O dxx + 15 -1.154732 1 O dzz 40 1.154732 4 O dzz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.12317796 + + moments of inertia (a.u.) + ------------------ + 39.159445893898 0.000000000000 0.000000000000 + 0.000000000000 14.884278749696 0.000000000000 + 0.000000000000 0.000000000000 40.041700909395 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -10.000000 -10.000000 20.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.041235 -0.020617 -0.020617 0.000000 + + 2 2 0 0 -12.423419 -10.122739 -10.122739 7.822059 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -10.866464 -14.360893 -14.360893 17.855322 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.685584 -8.471616 -8.471616 6.257647 + + + Parallel integral file used 6 records with 0 large values + + + Task times cpu: 2.9s wall: 2.9s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 22 55 + current total bytes 0 0 + maximum total bytes 4582064 22512216 + maximum total K-bytes 4583 22513 + maximum total M-bytes 5 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 3.4s wall: 3.6s diff --git a/QA/tests/scf_dftguess/scf_dftguess.nw b/QA/tests/scf_dftguess/scf_dftguess.nw new file mode 100644 index 0000000000..75d26f38e7 --- /dev/null +++ b/QA/tests/scf_dftguess/scf_dftguess.nw @@ -0,0 +1,56 @@ +# +# $Id$ +# + +title "3 Water molecules scf with DFT hfexch" + +start h2o + +geometry autosym + O -0.167787 1.645761 0.108747 + H 0.613411 1.102620 0.113724 + H -0.093821 2.209720 -0.643619 + O 1.517569 -0.667424 -0.080674 + H 1.989645 -1.098799 0.612047 + H 0.668397 -1.091798 -0.139744 + O -1.350388 -0.964879 -0.092208 + H -1.908991 -1.211298 0.626207 + H -1.263787 -0.018107 -0.055536 +end + + +basis + H library aug-cc-pvdz + O library aug-cc-pvtz +end +set dftguess t +scf +#uhf +#triplet +end +task scf +eof +driver + clear +end +set movecs:tanalyze 0d0 +task dft +eof +dft +xc hfexch +end +scf +print 'final vector analysis' "final vector analysis" +end +#task dft +#eof +set forces:fakezero t +task scf optimize +eof +task dft gradient +eof + +scf; print low; end +task scf optimize + + diff --git a/QA/tests/scf_dftguess/scf_dftguess.out b/QA/tests/scf_dftguess/scf_dftguess.out new file mode 100644 index 0000000000..47b4736217 --- /dev/null +++ b/QA/tests/scf_dftguess/scf_dftguess.out @@ -0,0 +1,1026 @@ +No protocol specified + argument 1 = /home/edo/park/nwchem-scfhacks/QA/tests/scf_dftguess/scf_dftguess.nw + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = lagrange + program = /home/edo/park/nwchem-scfhacks/bin/LINUX64/nwchem + date = Tue Feb 28 22:19:10 2023 + + compiled = Tue_Feb_28_19:08:02_2023 + source = /home/edo/park/nwchem-scfhacks + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-333-gdc47eb411b + ga revision = 5.8.0 + use scalapack = T + input = /home/edo/park/nwchem-scfhacks/QA/tests/scf_dftguess/scf_dftguess.nw + prefix = h2o. + data base = ./h2o.db + status = startup + nproc = 3 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214400 doubles = 200.0 Mbytes + stack = 26214397 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + 3 Water molecules scf with DFT hfexch + ------------------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C1 symmetry detected + + ------ + auto-z + ------ + autoz: The atoms group into disjoint clusters + cluster 1: 1 2 3 + cluster 2: 4 5 6 + cluster 3: 7 8 9 + Connecting clusters 1 2 via atoms 2 4 r = 2.00 + Connecting clusters 1 3 via atoms 1 9 r = 2.00 + Connecting clusters 2 3 via atoms 6 7 r = 2.02 + autoz: regenerating connections with new bonds + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 1.65703672 0.00926094 0.05148830 + 2 H 1.0000 1.04209083 -0.71634738 0.07661474 + 3 H 1.0000 2.18496508 -0.11719194 -0.71979416 + 4 O 8.0000 -0.81205195 -1.44656074 -0.05488067 + 5 H 1.0000 -1.26243070 -1.87624242 0.65316958 + 6 H 1.0000 -1.15495666 -0.56056462 -0.10073774 + 7 O 8.0000 -0.83375674 1.43671503 -0.06117043 + 8 H 1.0000 -1.00056549 2.01522527 0.66435042 + 9 H 1.0000 0.10107266 1.25979921 -0.05710044 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 83.5217415311 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 9 1.99917 + 2 Stretch 1 2 0.95147 + 3 Stretch 1 3 0.94317 + 4 Stretch 2 4 1.99708 + 5 Stretch 4 5 0.94276 + 6 Stretch 4 6 0.95114 + 7 Stretch 6 7 2.02333 + 8 Stretch 7 8 0.94280 + 9 Stretch 7 9 0.95143 + 10 Bend 1 9 7 151.79638 + 11 Bend 1 2 4 151.30106 + 12 Bend 2 4 5 124.10594 + 13 Bend 2 4 6 89.84490 + 14 Bend 2 1 9 88.59305 + 15 Bend 2 1 3 106.32667 + 16 Bend 3 1 9 118.36552 + 17 Bend 4 6 7 149.46717 + 18 Bend 5 4 6 106.77013 + 19 Bend 6 7 8 126.34654 + 20 Bend 6 7 9 88.42467 + 21 Bend 8 7 9 106.53777 + 22 Torsion 1 9 7 6 -7.26751 + 23 Torsion 1 9 7 8 120.34445 + 24 Torsion 1 2 4 5 -117.61823 + 25 Torsion 1 2 4 6 -7.33649 + 26 Torsion 2 4 6 7 -3.12649 + 27 Torsion 2 1 9 7 3.70748 + 28 Torsion 3 1 9 7 111.54424 + 29 Torsion 3 1 2 4 -111.67755 + 30 Torsion 4 2 1 9 7.53252 + 31 Torsion 4 6 7 8 -102.38658 + 32 Torsion 4 6 7 9 7.08262 + 33 Torsion 5 4 6 7 122.66365 + + + XYZ format geometry + ------------------- + 9 + geometry + O 1.65703672 0.00926094 0.05148830 + H 1.04209083 -0.71634738 0.07661474 + H 2.18496508 -0.11719194 -0.71979416 + O -0.81205195 -1.44656074 -0.05488067 + H -1.26243070 -1.87624242 0.65316958 + H -1.15495666 -0.56056462 -0.10073774 + O -0.83375674 1.43671503 -0.06117043 + H -1.00056549 2.01522527 0.66435042 + H 0.10107266 1.25979921 -0.05710044 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.79802 | 0.95147 + 3 H | 1 O | 1.78234 | 0.94317 + 5 H | 4 O | 1.78156 | 0.94276 + 6 H | 4 O | 1.79740 | 0.95114 + 8 H | 7 O | 1.78164 | 0.94280 + 9 H | 7 O | 1.79794 | 0.95143 + ------------------------------------------------------------------------------ + number of included internuclear distances: 6 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 106.33 + 5 H | 4 O | 6 H | 106.77 + 8 H | 7 O | 9 H | 106.54 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + warning:::::::::::::: from_nwchemrc + NWCHEM_BASIS_LIBRARY set to: + but file does not exist ! + using compiled in library + Basis "ao basis" -> "" (cartesian) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30100000E+01 0.019685 + 1 S 1.96200000E+00 0.137977 + 1 S 4.44600000E-01 0.478148 + + 2 S 1.22000000E-01 1.000000 + + 3 S 2.97400000E-02 1.000000 + + 4 P 7.27000000E-01 1.000000 + + 5 P 1.41000000E-01 1.000000 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.53300000E+04 0.000508 + 1 S 2.29900000E+03 0.003929 + 1 S 5.22400000E+02 0.020243 + 1 S 1.47300000E+02 0.079181 + 1 S 4.75500000E+01 0.230687 + 1 S 1.67600000E+01 0.433118 + 1 S 6.20700000E+00 0.350260 + 1 S 6.88200000E-01 -0.008154 + + 2 S 1.53300000E+04 -0.000115 + 2 S 2.29900000E+03 -0.000895 + 2 S 5.22400000E+02 -0.004636 + 2 S 1.47300000E+02 -0.018724 + 2 S 4.75500000E+01 -0.058463 + 2 S 1.67600000E+01 -0.136463 + 2 S 6.20700000E+00 -0.175740 + 2 S 6.88200000E-01 0.603418 + + 3 S 1.75200000E+00 1.000000 + + 4 S 2.38400000E-01 1.000000 + + 5 S 7.37600000E-02 1.000000 + + 6 P 3.44600000E+01 0.015928 + 6 P 7.74900000E+00 0.099740 + 6 P 2.28000000E+00 0.310492 + + 7 P 7.15600000E-01 1.000000 + + 8 P 2.14000000E-01 1.000000 + + 9 P 5.97400000E-02 1.000000 + + 10 D 2.31400000E+00 1.000000 + + 11 D 6.45000000E-01 1.000000 + + 12 D 2.14000000E-01 1.000000 + + 13 F 1.42800000E+00 1.000000 + + 14 F 5.00000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H aug-cc-pvdz 5 9 3s2p + O aug-cc-pvtz 14 55 5s4p3d2f + + + + NWChem DFT Module + ----------------- + + + 3 Water molecules scf with DFT hfexch + + + + Caching 1-el integrals + WARNING: movecs_in_org=atomic not equal to movecs_in=./h2o.movecs + Time after variat. SCF: 1.3 + Time prior to 1st pass: 1.3 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 26.18 26180512 + Stack Space remaining (MW): 26.21 26213092 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -228.1030104443 -3.12D+02 2.92D-03 9.16D-01 12.6 + d= 0,ls=0.0,diis 2 -228.1683081298 -6.53D-02 7.57D-04 2.82D-01 14.5 + d= 0,ls=0.0,diis 3 -228.1894336114 -2.11D-02 1.43D-04 3.89D-03 16.4 + d= 0,ls=0.0,diis 4 -228.1899547843 -5.21D-04 4.13D-05 1.58D-04 18.2 + d= 0,ls=0.0,diis 5 -228.1899904893 -3.57D-05 1.17D-05 7.65D-06 20.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -228.1899927980 -2.31D-06 2.57D-06 4.97D-07 22.0 + d= 0,ls=0.0,diis 7 -228.1899929057 -1.08D-07 8.34D-07 1.11D-07 23.8 + d= 0,ls=0.0,diis 8 -228.1899929178 -1.21D-08 2.99D-07 4.08D-08 25.7 + d= 0,ls=0.0,diis 9 -228.1899929215 -3.79D-09 2.43D-07 2.71D-09 27.5 + d= 0,ls=0.0,diis 10 -228.1899929224 -8.72D-10 2.07D-08 1.59D-11 29.4 + d= 0,ls=0.0,diis 11 -228.1899929224 -9.66D-12 3.24D-09 7.84D-13 31.2 + + + Total DFT energy = -228.189992922429 + One electron energy = -480.943718640420 + Coulomb energy = 196.133039768455 + Exchange-Corr. energy = -26.901055581521 + Nuclear repulsion energy = 83.521741531058 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 29.9s + + + NWChem SCF Module + ----------------- + + + 3 Water molecules scf with DFT hfexch + + + + ao basis = "ao basis" + functions = 219 + atoms = 9 + closed shells = 15 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o.movecs + output vectors = ./h2o.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H aug-cc-pvdz 5 9 3s2p + O aug-cc-pvtz 14 55 5s4p3d2f + + + + Forming initial guess at 31.5s + + + Loading old vectors from job with title : + +3 Water molecules scf with DFT hfexch + + + Starting SCF solution at 31.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-12 + ---------------------------------------------- + + + Integral file = ./h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 75188 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.391D+06 #integrals = 2.716D+08 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 2 moved= 1267 time= 2.8 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -228.1899929224 5.10D-07 5.97D-08 38.6 + + + Final RHF results + ------------------ + + Total SCF energy = -228.189992922427 + One-electron energy = -480.943716099008 + Two-electron energy = 169.231981645524 + Nuclear repulsion energy = 83.521741531058 + + Time for solution = 10.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5600 + 2 -20.5583 + 3 -20.5578 + 4 -1.3687 + 5 -1.3541 + 6 -1.3526 + 7 -0.7467 + 8 -0.7222 + 9 -0.7209 + 10 -0.5999 + 11 -0.5954 + 12 -0.5693 + 13 -0.5208 + 14 -0.5085 + 15 -0.5046 + 16 0.0316 + 17 0.0487 + 18 0.0509 + 19 0.0715 + 20 0.0808 + 21 0.0917 + 22 0.1422 + 23 0.1609 + 24 0.1627 + 25 0.1893 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 4 Occ=2.000000D+00 E=-1.368675D+00 + MO Center= -3.4D-02, -1.3D-01, 1.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.311077 4 O s 2 0.285597 1 O s + 148 0.269690 7 O s + + Vector 5 Occ=2.000000D+00 E=-1.354092D+00 + MO Center= -3.7D-01, -5.9D-01, 2.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.400511 4 O s 2 -0.228194 1 O s + 148 -0.219267 7 O s 129 0.178593 5 H s + 138 0.166432 6 H s + + Vector 6 Occ=2.000000D+00 E=-1.352645D+00 + MO Center= 4.0D-01, 7.3D-01, -3.3D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -0.368793 7 O s 2 0.352772 1 O s + 202 -0.165052 8 H s 65 0.156428 3 H s + 211 -0.150383 9 H s + + Vector 7 Occ=2.000000D+00 E=-7.467368D-01 + MO Center= -1.4D-01, -9.0D-02, 2.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.225412 5 H s 202 0.205641 8 H s + 138 -0.198397 6 H s 65 0.188657 3 H s + 211 -0.175764 9 H s 56 -0.166757 2 H s + 83 -0.160368 4 O py 80 -0.156188 4 O py + + Vector 8 Occ=2.000000D+00 E=-7.221744D-01 + MO Center= 8.2D-01, -3.9D-01, -3.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.283743 3 H s 56 0.279898 2 H s + 138 -0.197070 6 H s 66 -0.194468 3 H s + 9 -0.186104 1 O px 57 0.185691 2 H s + 6 -0.179154 1 O px 129 0.157199 5 H s + + Vector 9 Occ=2.000000D+00 E=-7.208598D-01 + MO Center= -6.9D-01, 4.7D-01, 6.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 211 -0.282832 9 H s 202 0.261260 8 H s + 129 -0.207795 5 H s 155 -0.191435 7 O px + 138 0.186448 6 H s 152 -0.183110 7 O px + 203 0.159674 8 H s 83 0.153294 4 O py + + Vector 10 Occ=2.000000D+00 E=-5.999242D-01 + MO Center= 4.4D-01, -6.3D-01, -4.5D-04, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.225141 1 O s 77 -0.216752 4 O s + 82 -0.193398 4 O px 11 0.174168 1 O pz + 79 -0.173840 4 O px 10 0.171958 1 O py + 65 -0.172103 3 H s 8 0.158888 1 O pz + 7 0.154018 1 O py 138 0.151910 6 H s + + Vector 11 Occ=2.000000D+00 E=-5.954291D-01 + MO Center= -5.3D-01, 6.2D-01, -5.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 150 0.257696 7 O s 155 -0.186543 7 O px + 202 -0.181551 8 H s 157 -0.172534 7 O pz + 152 -0.167482 7 O px 154 -0.157967 7 O pz + 211 -0.156470 9 H s + + Vector 12 Occ=2.000000D+00 E=-5.693499D-01 + MO Center= 1.1D-01, 1.6D-02, -3.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.191365 1 O s 150 0.175121 7 O s + 77 0.172032 4 O s 11 0.157545 1 O pz + 10 0.152077 1 O py + + Vector 13 Occ=2.000000D+00 E=-5.207764D-01 + MO Center= -3.1D-01, -1.5D-01, -1.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 0.221830 4 O px 79 0.190490 4 O px + 156 -0.190000 7 O py 84 0.166968 4 O pz + 153 -0.160480 7 O py 85 0.154494 4 O px + + Vector 14 Occ=2.000000D+00 E=-5.085322D-01 + MO Center= 1.1D+00, -1.9D-01, 1.9D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.261044 1 O px 6 0.224917 1 O px + 11 0.204930 1 O pz 12 0.187169 1 O px + 8 0.174323 1 O pz 10 -0.165752 1 O py + + Vector 15 Occ=2.000000D+00 E=-5.045579D-01 + MO Center= -7.7D-01, 3.4D-01, -5.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.258890 7 O py 153 0.223072 7 O py + 157 -0.201951 7 O pz 159 0.200074 7 O py + 84 0.177932 4 O pz 154 -0.171874 7 O pz + 81 0.151741 4 O pz + + Vector 16 Occ=0.000000D+00 E= 3.162657D-02 + MO Center= -6.1D-01, -2.1D-02, 9.1D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 1.573078 8 H s 131 1.557273 5 H s + 67 1.210698 3 H s 151 -1.104810 7 O s + 5 -1.078306 1 O s 78 -1.048359 4 O s + 203 0.824792 8 H s 66 0.727470 3 H s + 213 -0.727770 9 H s 130 0.721697 5 H s + + Vector 17 Occ=0.000000D+00 E= 4.872657D-02 + MO Center= 2.0D+00, -2.2D-01, -8.2D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 2.491222 3 H s 5 -1.643321 1 O s + 66 1.318606 3 H s 131 -1.213096 5 H s + 58 -0.997498 2 H s 204 -0.869588 8 H s + 140 0.639516 6 H s 130 -0.618275 5 H s + 78 0.589644 4 O s 15 -0.520346 1 O px + + Vector 18 Occ=0.000000D+00 E= 5.086184D-02 + MO Center= -1.4D+00, 4.1D-01, 1.2D+00, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 2.247753 8 H s 131 -1.918765 5 H s + 151 -1.645105 7 O s 78 1.588816 4 O s + 203 1.310384 8 H s 130 -1.185169 5 H s + 213 -0.600569 9 H s 77 0.519982 4 O s + 162 -0.503185 7 O py 163 -0.446830 7 O pz + + Vector 19 Occ=0.000000D+00 E= 7.148337D-02 + MO Center= -7.1D-01, -8.7D-01, 2.4D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 5.057651 2 H s 140 -5.016663 6 H s + 5 -1.909253 1 O s 67 -1.875506 3 H s + 78 1.568217 4 O s 139 -1.542413 6 H s + 57 1.201261 2 H s 204 1.168324 8 H s + 131 1.036439 5 H s 88 -0.738312 4 O px + + Vector 20 Occ=0.000000D+00 E= 8.078357D-02 + MO Center= 4.5D-01, 9.0D-01, -4.5D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 213 7.272144 9 H s 140 -4.017403 6 H s + 58 -3.039647 2 H s 131 2.821211 5 H s + 204 -2.731109 8 H s 151 -1.668077 7 O s + 212 1.538603 9 H s 78 1.082919 4 O s + 161 -0.950194 7 O px 16 -0.799895 1 O py + + Vector 21 Occ=0.000000D+00 E= 9.171058D-02 + MO Center= 3.9D-01, -2.1D-01, -3.6D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.500422 2 H s 67 -3.773852 3 H s + 213 3.475166 9 H s 131 -2.708314 5 H s + 204 -2.670749 8 H s 140 2.546532 6 H s + 78 -1.757482 4 O s 151 -1.641374 7 O s + 5 -1.502755 1 O s 57 1.260164 2 H s + + Vector 22 Occ=0.000000D+00 E= 1.422028D-01 + MO Center= 7.3D-02, -3.8D-01, 3.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -3.333616 6 H s 78 3.104061 4 O s + 5 -2.753792 1 O s 130 -1.617091 5 H s + 140 1.574363 6 H s 57 1.531730 2 H s + 66 1.531209 3 H s 77 1.203306 4 O s + 89 1.162825 4 O py 203 -1.065675 8 H s + + Vector 23 Occ=0.000000D+00 E= 1.608980D-01 + MO Center= 9.3D-02, -7.3D-01, -3.9D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.874628 1 O s 78 4.597387 4 O s + 130 -3.802628 5 H s 57 -3.750665 2 H s + 66 -3.413202 3 H s 139 -1.790313 6 H s + 90 1.683351 4 O pz 17 -1.570531 1 O pz + 4 1.560480 1 O s 77 1.338779 4 O s + + Vector 24 Occ=0.000000D+00 E= 1.626521D-01 + MO Center= -4.6D-01, 1.1D+00, 1.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 5.967266 7 O s 212 -4.244705 9 H s + 203 -4.083124 8 H s 5 2.173436 1 O s + 163 1.994003 7 O pz 150 1.939221 7 O s + 66 -1.898333 3 H s 130 1.389191 5 H s + 78 -1.331231 4 O s 161 1.322605 7 O px + + Vector 25 Occ=0.000000D+00 E= 1.892699D-01 + MO Center= -7.9D-02, -3.8D-01, -1.7D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 -2.176026 5 H s 78 2.105047 4 O s + 57 2.073701 2 H s 151 1.970934 7 O s + 203 -1.616662 8 H s 139 1.552029 6 H s + 131 -1.378254 5 H s 89 -1.344452 4 O py + 15 1.317860 1 O px 212 1.203537 9 H s + + Vector 26 Occ=0.000000D+00 E= 1.956586D-01 + MO Center= 1.5D+00, -5.2D-01, -2.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 3.815092 3 H s 67 2.856360 3 H s + 130 -2.622529 5 H s 5 -2.415819 1 O s + 15 -2.382502 1 O px 139 1.821926 6 H s + 131 -1.675385 5 H s 89 -1.663740 4 O py + 57 -1.524868 2 H s 17 1.341091 1 O pz + + Vector 27 Occ=0.000000D+00 E= 1.970578D-01 + MO Center= -1.3D+00, 9.5D-01, 6.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 203 4.054539 8 H s 204 2.961877 8 H s + 130 -2.629040 5 H s 151 -2.411065 7 O s + 162 -2.300712 7 O py 78 2.204875 4 O s + 212 -2.053383 9 H s 131 -1.976538 5 H s + 161 1.578746 7 O px 89 -1.495623 4 O py + + Vector 28 Occ=0.000000D+00 E= 2.069122D-01 + MO Center= -8.4D-02, -7.8D-02, -6.6D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 2.646497 6 H s 212 2.292191 9 H s + 57 2.241395 2 H s 16 1.741823 1 O py + 88 1.696847 4 O px 161 -1.665356 7 O px + 78 -1.501122 4 O s 89 -1.325264 4 O py + 145 -1.290802 6 H py 151 -1.161256 7 O s + + Vector 29 Occ=0.000000D+00 E= 2.307823D-01 + MO Center= -3.0D-01, -7.7D-01, -2.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -5.412677 6 H s 58 5.193652 2 H s + 139 -3.866829 6 H s 78 2.975395 4 O s + 88 -2.006532 4 O px 16 1.737438 1 O py + 57 1.695132 2 H s 213 -1.609499 9 H s + 89 1.455921 4 O py 204 1.376746 8 H s + + Vector 30 Occ=0.000000D+00 E= 2.385220D-01 + MO Center= 1.1D-01, 7.3D-01, -4.2D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 213 7.383604 9 H s 140 -4.425230 6 H s + 212 3.468482 9 H s 5 2.867642 1 O s + 57 -2.622750 2 H s 16 -2.442921 1 O py + 78 -2.258873 4 O s 161 -2.212287 7 O px + 204 -2.120443 8 H s 131 1.869531 5 H s + + Vector 31 Occ=0.000000D+00 E= 2.471081D-01 + MO Center= 1.9D-01, -2.5D-01, -2.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 5.319519 2 H s 57 3.203779 2 H s + 67 -3.064115 3 H s 66 -2.593891 3 H s + 131 -2.401077 5 H s 151 -2.312792 7 O s + 17 -1.986387 1 O pz 140 1.878137 6 H s + 78 -1.805669 4 O s 212 1.767141 9 H s + + Vector 32 Occ=0.000000D+00 E= 2.557624D-01 + MO Center= 7.3D-01, 2.5D-01, 4.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.737644 1 O s 151 -3.298470 7 O s + 15 -3.167002 1 O px 57 -2.957443 2 H s + 213 -1.541636 9 H s 162 1.183121 7 O py + 78 -1.154977 4 O s 88 -1.147516 4 O px + 67 1.110380 3 H s 161 -1.103467 7 O px + + Vector 33 Occ=0.000000D+00 E= 2.670124D-01 + MO Center= -3.5D-01, -6.3D-02, -7.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 5.016388 4 O s 151 -4.561498 7 O s + 212 3.665386 9 H s 139 -3.056107 6 H s + 213 2.594675 9 H s 89 2.478138 4 O py + 162 2.162370 7 O py 204 -1.614374 8 H s + 161 -1.500130 7 O px 145 1.395178 6 H py + + Vector 34 Occ=0.000000D+00 E= 3.057316D-01 + MO Center= -8.0D-01, 1.6D-01, 4.1D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 3.516638 7 O s 78 2.554838 4 O s + 203 -2.189954 8 H s 130 -2.100903 5 H s + 212 -1.784521 9 H s 213 -1.625462 9 H s + 140 -1.163590 6 H s 139 -1.097261 6 H s + 204 1.088784 8 H s 131 0.791602 5 H s + + Vector 35 Occ=0.000000D+00 E= 3.226513D-01 + MO Center= 1.1D+00, -1.9D-01, -3.9D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.802632 1 O s 66 -3.254339 3 H s + 78 -2.487281 4 O s 57 -2.344642 2 H s + 212 1.533210 9 H s 151 -1.159063 7 O s + 4 1.079635 1 O s 58 -1.020192 2 H s + 139 0.984355 6 H s 217 -0.840468 9 H px + + Vector 36 Occ=0.000000D+00 E= 3.321422D-01 + MO Center= 8.8D-02, -5.6D-02, 1.6D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 3.480069 7 O s 78 -2.988930 4 O s + 203 -2.331109 8 H s 130 1.945207 5 H s + 212 -1.520704 9 H s 139 1.466859 6 H s + 72 -0.838304 3 H py 88 0.811178 4 O px + 150 0.783629 7 O s 5 -0.740381 1 O s + + Vector 37 Occ=0.000000D+00 E= 3.565544D-01 + MO Center= -7.1D-01, 3.9D-01, 3.0D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 2.954827 7 O s 139 -2.226731 6 H s + 66 1.657720 3 H s 212 -1.651592 9 H s + 78 1.211037 4 O s 158 1.195509 7 O px + 145 0.947323 6 H py 161 0.941722 7 O px + 159 0.906271 7 O py 87 -0.815819 4 O pz + + Vector 38 Occ=0.000000D+00 E= 3.944037D-01 + MO Center= -3.3D-01, -7.9D-02, 1.3D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 212 2.840710 9 H s 57 -2.201979 2 H s + 213 2.104417 9 H s 130 1.537853 5 H s + 151 -1.284098 7 O s 5 1.239358 1 O s + 78 -1.230174 4 O s 16 -1.212212 1 O py + 163 1.211356 7 O pz 135 1.171226 5 H px + + Vector 39 Occ=0.000000D+00 E= 4.046940D-01 + MO Center= 1.2D-01, -3.7D-02, -1.4D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 3.383252 6 H s 78 -2.436366 4 O s + 140 2.346584 6 H s 57 -2.005708 2 H s + 58 -1.855759 2 H s 5 1.825492 1 O s + 4 1.392237 1 O s 203 1.264558 8 H s + 212 -1.243337 9 H s 73 -1.127213 3 H pz + + Vector 40 Occ=0.000000D+00 E= 4.223041D-01 + MO Center= -1.1D-01, -6.8D-01, -4.0D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 9.004432 4 O s 130 -6.938691 5 H s + 139 -5.422252 6 H s 57 -4.211123 2 H s + 5 3.802658 1 O s 77 3.067084 4 O s + 66 -2.828937 3 H s 151 2.358100 7 O s + 4 2.274088 1 O s 203 -2.183312 8 H s + + Vector 41 Occ=0.000000D+00 E= 4.308966D-01 + MO Center= 8.5D-01, -6.5D-03, -3.2D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.327589 1 O s 66 -5.866831 3 H s + 212 -4.089082 9 H s 57 -3.979347 2 H s + 151 3.464534 7 O s 203 -2.899716 8 H s + 78 -2.724531 4 O s 4 2.238771 1 O s + 130 2.178104 5 H s 150 2.163769 7 O s + + Vector 42 Occ=0.000000D+00 E= 4.375423D-01 + MO Center= -6.6D-01, 9.9D-02, 4.3D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 7.072399 7 O s 203 -6.265725 8 H s + 212 -4.126218 9 H s 130 3.430805 5 H s + 78 -2.933106 4 O s 150 2.397394 7 O s + 57 2.178027 2 H s 163 1.895582 7 O pz + 5 -1.608851 1 O s 160 1.509990 7 O pz + + Vector 43 Occ=0.000000D+00 E= 4.561659D-01 + MO Center= 5.6D-01, 1.4D-01, -1.4D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.053444 1 O s 66 -5.491084 3 H s + 151 -5.162705 7 O s 57 -4.462242 2 H s + 203 4.230571 8 H s 17 -2.148311 1 O pz + 4 2.112282 1 O s 160 -1.702766 7 O pz + 58 1.687011 2 H s 150 -1.606091 7 O s + + Vector 44 Occ=0.000000D+00 E= 4.684593D-01 + MO Center= 1.7D-01, 2.7D-01, 8.0D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 5.190608 4 O s 139 -4.095775 6 H s + 5 -3.399209 1 O s 212 3.209299 9 H s + 130 -3.184660 5 H s 66 2.439123 3 H s + 213 2.372141 9 H s 77 1.698485 4 O s + 158 -1.508703 7 O px 15 1.357688 1 O px + + Vector 45 Occ=0.000000D+00 E= 4.805042D-01 + MO Center= -5.6D-01, 1.1D+00, 4.0D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 6.277624 7 O s 212 -5.482652 9 H s + 203 -3.314224 8 H s 162 -2.210959 7 O py + 139 -2.077320 6 H s 209 2.067238 8 H py + 5 2.018522 1 O s 150 1.826451 7 O s + 89 -1.570154 4 O py 160 1.551421 7 O pz + + Vector 46 Occ=0.000000D+00 E= 4.852983D-01 + MO Center= 1.1D-02, -8.9D-01, 1.8D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.911413 2 H s 78 -4.655267 4 O s + 130 3.447908 5 H s 12 2.034454 1 O px + 139 2.006003 6 H s 58 1.866349 2 H s + 88 -1.874364 4 O px 151 1.788868 7 O s + 135 1.756639 5 H px 87 -1.676622 4 O pz + + Vector 47 Occ=0.000000D+00 E= 5.061698D-01 + MO Center= -4.3D-02, 2.3D-02, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 6.448977 3 H s 139 6.069754 6 H s + 203 -5.619641 8 H s 130 -5.184951 5 H s + 57 -4.554583 2 H s 86 -2.617402 4 O py + 15 -2.370714 1 O px 212 2.374753 9 H s + 73 2.332311 3 H pz 162 2.003091 7 O py + + + center of mass + -------------- + x = 0.00311497 y = -0.00016223 z = -0.01791152 + + moments of inertia (a.u.) + ------------------ + 279.032702923001 0.000000000000 0.000000000000 + 0.000000000000 275.051313939757 -0.000000000000 + 0.000000000000 -0.000000000000 542.928404278519 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 7.88 1.94 1.00 0.22 0.38 -0.00 1.30 1.98 0.89 0.02 0.00 -0.05 -0.10 0.16 0.14 + 2 H 1 1.05 0.71 0.25 0.00 0.07 0.01 + 3 H 1 1.07 0.74 0.23 0.00 0.07 0.02 + 4 O 8 7.87 1.94 1.00 0.22 0.39 -0.01 1.30 1.99 0.89 0.02 0.00 -0.06 -0.10 0.16 0.14 + 5 H 1 1.09 0.74 0.25 0.00 0.07 0.03 + 6 H 1 1.04 0.71 0.25 0.00 0.07 0.01 + 7 O 8 7.86 1.94 1.00 0.22 0.38 -0.01 1.30 1.98 0.90 0.02 0.00 -0.06 -0.11 0.16 0.13 + 8 H 1 1.08 0.74 0.24 0.00 0.07 0.03 + 9 H 1 1.06 0.71 0.26 0.00 0.07 0.01 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 30.000000 + + 1 1 0 0 -0.076807 0.000000 0.000000 + 1 0 1 0 -0.007536 0.000000 0.000000 + 1 0 0 1 0.435918 0.000000 -0.000000 + + 2 2 0 0 -13.345864 0.000000 152.133852 + 2 1 1 0 0.207876 0.000000 0.220405 + 2 1 0 1 -4.921451 0.000000 -5.087105 + 2 0 2 0 -13.212564 0.000000 154.497896 + 2 0 1 1 0.214656 0.000000 0.225556 + 2 0 0 2 -13.705803 0.000000 5.287361 + + +------------------------------------------------------------ +EAF file 0: "./h2o.aoints.0" size=1087897600 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 3342 2 0 1265 1265 + data(b): 1.75e+09 1.05e+06 0.00e+00 6.63e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + Parallel integral file used 6219 records with 0 large values + + + Task times cpu: 39.1s wall: 43.1s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 18 19 + current total bytes 0 0 + maximum total bytes 270616 30899272 + maximum total K-bytes 271 30900 + maximum total M-bytes 1 31 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 39.2s wall: 43.4s From 060c5a4f473073c52fa33c95fdf38919805bcccd Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 28 Feb 2023 22:35:27 -0800 Subject: [PATCH 178/392] remove cache apps --- .github/workflows/github_actions.yml | 7 ------- 1 file changed, 7 deletions(-) diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index a306e7f4d8..873e4992f5 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -368,14 +368,7 @@ jobs: with: path: | ~/cache - ~/apps key: ${{ matrix.os }}-${{ matrix.mpi_impl}}-${{ matrix.fc}}-xcode${{ matrix.xcode_version}}-simint${{ matrix.use_simint}}-blas${{ matrix.blas}}-blas_size${{ matrix.blas_size}}-libxc${{matrix.use_libxc}}-tblite${{matrix.use_tblite}}-simd${{ env.simd }}-nwchemcache-v003 - - name: fetch apps cache - if: steps.setup-cache.outputs.cache-hit == 'true' - run: | - if [[ -f ~/apps/oneapi/setvars.sh ]]; then \ - echo "apps oneapi cache fetched" ; \ - export GOT_APPSCACHE="Y" ; fi - name: build environment run: | pwd From b94b06c154a9bea35e383d0ef784a2b9826be4e9 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 3 Mar 2023 09:39:54 -0800 Subject: [PATCH 179/392] new arg added --- src/nwdft/so_dft/dft_scf_so.F | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwdft/so_dft/dft_scf_so.F b/src/nwdft/so_dft/dft_scf_so.F index 6b81a1a0a6..0faeb153e9 100644 --- a/src/nwdft/so_dft/dft_scf_so.F +++ b/src/nwdft/so_dft/dft_scf_so.F @@ -1945,7 +1945,7 @@ c call dft_scfcvg(rms, derr, Etold, Etnew, & e_conv, d_conv, g_conv, ipol, & iter, iterations, idone, rtdb, - & converged, diising) + & converged, diising, 0) c #ifdef LOOSE_START if (delta.lt.1.d-3)then From b8b651552f1ae0cc1ed513c38e8387871d3cd287 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 3 Mar 2023 10:17:51 -0800 Subject: [PATCH 180/392] restore mpich directories --- travis/cache_store.sh | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/travis/cache_store.sh b/travis/cache_store.sh index 37afcdef15..3eeb71ab8a 100755 --- a/travis/cache_store.sh +++ b/travis/cache_store.sh @@ -1,5 +1,6 @@ #!/bin/bash - mkdir -p ~/apps || true + mkdir -p ~/cache/libext/lib ~/cache/libext/bin ~/cache/libext/include ~/cache/libext/mpich || true + mkdir -p ~/cache/libext/mpich/mpich || true mkdir -p ~/cache/libext/lib ~/cache/libext/bin ~/cache/libext/include || true mkdir -p ~/cache/simint/simint_install || true mkdir -p ~/cache/tarballs || true From 38f5bf74faf2cea44015d00db1c67cd694b3a102 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 3 Mar 2023 15:33:06 -0800 Subject: [PATCH 181/392] check mpich cache --- travis/cache_fetch.sh | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/travis/cache_fetch.sh b/travis/cache_fetch.sh index 840bb05656..f0a9b1932f 100755 --- a/travis/cache_fetch.sh +++ b/travis/cache_fetch.sh @@ -1,4 +1,5 @@ #!/bin/bash +set -v ls -Rla ~/cache [ -d ~/cache/libext ] && rsync -av ~/cache/libext/* src/libext/. [ -d ~/cache/simint/simint_install/lib ] && \ @@ -7,3 +8,7 @@ [ -f ~/cache/tarballs/dftd3.tgz ] && rsync -av ~/cache/tarballs/dftd3.tgz src/nwpw/nwpwlib/nwpwxc/dftd3.tgz || true [ -f ~/cache/libxc/install/lib/libxc.a ] && rsync -av ~/cache/libxc/install src/libext/libxc/. || true echo "cache fetched" + echo " mpich debug " + ls -lart /home/runner/work/nwchem/nwchem/src/libext/mpich/mpich/../../include || true + ls -lart /home/runner/work/nwchem/nwchem/src/libext/include || true + ls -lart /home/runner/work/nwchem/nwchem/src/libext/mpich || true From 345c3a9d5bba0a2f908fe97708d0f45df5dcf7ef Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 14 Dec 2022 18:07:41 -0800 Subject: [PATCH 182/392] added bas_details qa test --- travis/run_qas.sh | 1 + 1 file changed, 1 insertion(+) diff --git a/travis/run_qas.sh b/travis/run_qas.sh index f415fb4412..900257535f 100755 --- a/travis/run_qas.sh +++ b/travis/run_qas.sh @@ -113,6 +113,7 @@ fi # check if dft is among modules if [[ ! $(grep -i dft $TRAVIS_BUILD_DIR/src/stubs.F| awk '/dft_input/') ]]; then cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_he2+ + cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs bas_details cd $TRAVIS_BUILD_DIR/QA && NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries.bse/ ./runtests.mpi.unix procs $nprocs adft_he2+ if [[ ! $(grep -i prop $TRAVIS_BUILD_DIR/src/stubs.F| awk '/prop_input/') ]]; then cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs prop_mep_gcube From a0e77f1622e7056d31378a230dc1e2198b2a307d Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 16 Dec 2022 19:21:28 -0800 Subject: [PATCH 183/392] qa tests for external libxc --- 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 900257535f..82e1d2359b 100755 --- a/travis/run_qas.sh +++ b/travis/run_qas.sh @@ -162,7 +162,7 @@ fi 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 + if [[ ! -z "$USE_LIBXC" ]] || [[ ! -z "$LIBXC_INCLUDE" ]]; then cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs libxc_he2+ fi fi From 2e778c76e0cb1396b1d2fdb57bfa02e421f39b3a Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 18 Jan 2023 18:40:57 -0800 Subject: [PATCH 184/392] dftd3_c6cn --- travis/run_qas.sh | 1 + 1 file changed, 1 insertion(+) diff --git a/travis/run_qas.sh b/travis/run_qas.sh index 82e1d2359b..97a723184a 100755 --- a/travis/run_qas.sh +++ b/travis/run_qas.sh @@ -162,6 +162,7 @@ fi 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 + cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dftd3_c6cn if [[ ! -z "$USE_LIBXC" ]] || [[ ! -z "$LIBXC_INCLUDE" ]]; then cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs libxc_he2+ fi From f571067fa23ab5ae4ce0c8f1b75288b98b9ea593 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 3 Mar 2023 21:37:13 -0800 Subject: [PATCH 185/392] add sodft test --- travis/run_qas.sh | 1 + 1 file changed, 1 insertion(+) diff --git a/travis/run_qas.sh b/travis/run_qas.sh index 97a723184a..45bccac426 100755 --- a/travis/run_qas.sh +++ b/travis/run_qas.sh @@ -163,6 +163,7 @@ fi 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 cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dftd3_c6cn + cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs xe-zora-mp-so if [[ ! -z "$USE_LIBXC" ]] || [[ ! -z "$LIBXC_INCLUDE" ]]; then cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs libxc_he2+ fi From f662fad9de6a6bf5e07c653fc89e788185643b35 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sun, 12 Mar 2023 10:43:22 -0700 Subject: [PATCH 186/392] update --- QA/tests/back_to_atguess/back_to_atguess.nw | 8 +- QA/tests/back_to_atguess/back_to_atguess.out | 1017 +++++++++--------- 2 files changed, 492 insertions(+), 533 deletions(-) diff --git a/QA/tests/back_to_atguess/back_to_atguess.nw b/QA/tests/back_to_atguess/back_to_atguess.nw index 03fc0e6225..b4ba9e9947 100644 --- a/QA/tests/back_to_atguess/back_to_atguess.nw +++ b/QA/tests/back_to_atguess/back_to_atguess.nw @@ -26,16 +26,16 @@ end scf; print low; end -#task scf optimize dft -vectors input hcore -maxiter 1 + direct + vectors input hcore + maxiter 1 end task dft ignore set back_to_atguess 2 dft -maxiter 99 + maxiter 99 end task dft diff --git a/QA/tests/back_to_atguess/back_to_atguess.out b/QA/tests/back_to_atguess/back_to_atguess.out index e24202da34..9c9e73e2e6 100644 --- a/QA/tests/back_to_atguess/back_to_atguess.out +++ b/QA/tests/back_to_atguess/back_to_atguess.out @@ -1,5 +1,5 @@ -No protocol specified - argument 1 = /home/edo/park/nwchem-scfhacks/QA/tests/back_to_atguess/back_to_atguess.nw + argument 1 = /Users/edo/nwchem/nwchem/QA/tests/back_to_atguess/back_to_atguess.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -37,21 +37,21 @@ No protocol specified Job information --------------- - hostname = lagrange - program = /home/edo/park/nwchem-scfhacks/bin/LINUX64/nwchem - date = Tue Feb 28 22:13:31 2023 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem + date = Sun Mar 12 10:42:10 2023 - compiled = Tue_Feb_28_19:08:02_2023 - source = /home/edo/park/nwchem-scfhacks + compiled = Sun_Mar_12_10:40:10_2023 + source = /Users/edo/nwchem/nwchem nwchem branch = 7.2.0 - nwchem revision = v7.2.0-beta1-333-gdc47eb411b + nwchem revision = v7.2.0-beta1-281-gfc68f23aaa ga revision = 5.8.0 use scalapack = T - input = /home/edo/park/nwchem-scfhacks/QA/tests/back_to_atguess/back_to_atguess.nw + input = /Users/edo/nwchem/nwchem/QA/tests/back_to_atguess/back_to_atguess.nw prefix = h2o. data base = ./h2o.db status = startup - nproc = 2 + nproc = 1 time left = -1s @@ -59,10 +59,10 @@ No protocol specified Memory information ------------------ - heap = 26214394 doubles = 200.0 Mbytes - stack = 26214399 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 @@ -206,10 +206,6 @@ No protocol specified - warning:::::::::::::: from_nwchemrc - NWCHEM_BASIS_LIBRARY set to: - but file does not exist ! - using compiled in library Basis "ao basis" -> "" (cartesian) ----- H (Hydrogen) @@ -309,6 +305,7 @@ No protocol specified Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 1 + This is a Direct SCF calculation. AO basis - number of functions: 50 number of shells: 24 Convergence on energy requested: 1.00D-06 @@ -382,48 +379,36 @@ No protocol specified 16 a2 17 b2 18 b2 19 a1 20 b1 WARNING: movecs_in_org=hcore not equal to movecs_in=./h2o.movecs - Time after variat. SCF: 0.4 - Time prior to 1st pass: 0.4 - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 7 Max. records in file = 112791 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.456D+04 #integrals = 2.235D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 Grid_pts file = ./h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 601506 + Max. records in memory = 16 Max. recs in file = ********* Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.64 25641618 + Heap Space remaining (MW): 0.00 20 Stack Space remaining (MW): 26.21 26213964 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -129.0729671869 -1.93D+02 1.16D+00 1.84D+02 0.6 + d= 0,ls=0.0,diis 1 -129.0729671889 -1.93D+02 1.16D+00 1.84D+02 0.2 Calculation failed to converge ------------------------------ - Total DFT energy = -129.072967186902 - One electron energy = -369.983932634353 - Coulomb energy = 201.389430149579 - Exchange-Corr. energy = -24.591481812333 + Total DFT energy = -129.072967188922 + One electron energy = -369.983932634354 + Coulomb energy = 201.389430147576 + Exchange-Corr. energy = -24.591481812349 Nuclear repulsion energy = 64.113017110205 - Numeric. integr. density = 19.999988241688 + Numeric. integr. density = 19.999988241702 - Total iterative time = 0.2s + Total iterative time = 0.1s @@ -442,14 +427,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.329816D+01 Symmetry=a1 - MO Center= 1.3D-17, 3.0D-11, 1.5D-01, r^2= 2.7D-01 + MO Center= 1.7D-17, -3.5D-11, 1.5D-01, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.716215 1 O s 26 0.716215 4 O s 2 0.043512 1 O s 27 0.043512 4 O s Vector 2 Occ=2.000000D+00 E=-1.329761D+01 Symmetry=b2 - MO Center= 2.7D-17, -3.0D-11, 1.5D-01, r^2= 2.7D-01 + MO Center= -5.7D-18, 3.5D-11, 1.5D-01, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.713752 1 O s 26 -0.713752 4 O s @@ -458,7 +443,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 -0.028728 1 O dyy 38 0.028728 4 O dyy Vector 3 Occ=2.000000D+00 E=-3.012252D-01 Symmetry=a1 - MO Center= 1.7D-17, 2.3D-17, -7.9D-01, r^2= 1.6D+00 + MO Center= 7.9D-19, -8.4D-18, -7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.240635 2 H s 21 -0.240635 3 H s @@ -468,7 +453,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.199862 5 H s 47 -0.199862 6 H s Vector 4 Occ=2.000000D+00 E=-1.601251D-01 Symmetry=b1 - MO Center= -6.1D-16, -2.3D-15, -7.3D-01, r^2= 2.2D+00 + MO Center= 1.3D-17, 5.1D-17, -7.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.388328 2 H s 22 -0.388328 3 H s @@ -478,7 +463,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.111591 1 O px 32 0.111591 4 O px Vector 5 Occ=2.000000D+00 E=-2.201660D-03 Symmetry=b2 - MO Center= 2.7D-17, 3.8D-16, -7.8D-01, r^2= 2.9D+00 + MO Center= -9.2D-19, 4.5D-16, -7.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.849793 2 H s 22 0.849793 3 H s @@ -488,7 +473,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 -0.171649 1 O py 33 -0.171649 4 O py Vector 6 Occ=2.000000D+00 E= 1.434336D-01 Symmetry=a2 - MO Center= -2.7D-16, -4.9D-17, -7.1D-01, r^2= 3.9D+00 + MO Center= -4.8D-16, -4.0D-16, -7.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.694077 2 H s 22 -1.694077 3 H s @@ -498,7 +483,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.201347 5 H s 46 0.201347 6 H s Vector 7 Occ=2.000000D+00 E= 3.289230D-01 Symmetry=a1 - MO Center= 5.6D-15, -5.3D-15, -8.4D-01, r^2= 3.1D+00 + MO Center= -2.9D-14, -5.0D-16, -8.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.799955 1 O s 28 0.799955 4 O s @@ -508,7 +493,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.373539 5 H s 46 0.373539 6 H s Vector 8 Occ=2.000000D+00 E= 3.851558D-01 Symmetry=b1 - MO Center= -4.7D-15, 5.3D-15, -7.5D-01, r^2= 3.7D+00 + MO Center= 2.9D-14, -3.1D-16, -7.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.870314 2 H s 22 -0.870314 3 H s @@ -518,7 +503,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.315072 1 O px 32 0.315072 4 O px Vector 9 Occ=2.000000D+00 E= 5.034197D-01 Symmetry=b2 - MO Center= -1.2D-14, 4.9D-15, -7.2D-01, r^2= 3.2D+00 + MO Center= 3.7D-15, -1.8D-16, -7.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.219414 2 H s 22 1.219414 3 H s @@ -528,7 +513,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.410738 1 O pz 34 -0.410738 4 O pz Vector 10 Occ=2.000000D+00 E= 6.289321D-01 Symmetry=a2 - MO Center= 1.3D-14, -1.8D-15, -6.7D-01, r^2= 3.2D+00 + MO Center= -4.3D-15, 4.7D-16, -6.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.837231 2 H s 22 -1.837231 3 H s @@ -538,7 +523,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.529704 5 H s 46 -0.529704 6 H s Vector 11 Occ=0.000000D+00 E= 6.658653D-01 Symmetry=a1 - MO Center= -1.1D-15, -1.9D-14, 1.1D-01, r^2= 1.9D+00 + MO Center= -1.2D-17, 1.7D-16, 1.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.638552 1 O s 28 0.638552 4 O s @@ -548,7 +533,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.112039 2 H pz 25 0.112039 3 H pz Vector 12 Occ=0.000000D+00 E= 7.213683D-01 Symmetry=b2 - MO Center= 2.7D-16, 2.5D-14, 2.0D-01, r^2= 2.6D+00 + MO Center= 1.6D-15, -1.8D-15, 2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.154038 1 O s 28 -2.154038 4 O s @@ -558,7 +543,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.295367 5 H s 47 -0.295367 6 H s Vector 13 Occ=0.000000D+00 E= 8.839940D-01 Symmetry=a1 - MO Center= 5.4D-16, -7.2D-16, -3.6D-01, r^2= 1.4D+00 + MO Center= 1.3D-17, -8.0D-16, -3.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.333002 1 O pz 34 0.333002 4 O pz @@ -568,7 +553,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.241422 5 H s 46 0.241422 6 H s Vector 14 Occ=0.000000D+00 E= 1.003322D+00 Symmetry=b1 - MO Center= 3.3D-16, -1.8D-16, 4.8D-02, r^2= 1.6D+00 + MO Center= -1.4D-16, -4.3D-16, 4.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.590268 1 O px 32 0.590268 4 O px @@ -578,7 +563,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 -0.156428 5 H pz 50 0.156428 6 H pz Vector 15 Occ=0.000000D+00 E= 1.141704D+00 Symmetry=a1 - MO Center= -4.2D-16, -5.0D-15, 6.1D-02, r^2= 1.7D+00 + MO Center= -6.1D-17, -3.8D-16, 6.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.516045 1 O pz 34 0.516045 4 O pz @@ -588,7 +573,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 0.317581 5 H px 48 -0.317581 6 H px Vector 16 Occ=0.000000D+00 E= 1.246839D+00 Symmetry=b2 - MO Center= 7.9D-16, 6.5D-16, 3.0D-02, r^2= 2.0D+00 + MO Center= -1.3D-14, -2.0D-15, 3.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.196375 1 O pz 34 -1.196375 4 O pz @@ -598,7 +583,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.481390 5 H s 46 -0.481390 6 H s Vector 17 Occ=0.000000D+00 E= 1.262892D+00 Symmetry=a2 - MO Center= -1.1D-15, 2.1D-17, 1.7D-01, r^2= 2.0D+00 + MO Center= 1.1D-14, -1.2D-16, 1.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.446031 1 O px 32 -1.446031 4 O px @@ -608,7 +593,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.363252 5 H s 47 0.363252 6 H s Vector 18 Occ=0.000000D+00 E= 1.407122D+00 Symmetry=a1 - MO Center= -8.7D-17, -2.5D-15, -2.2D-01, r^2= 1.7D+00 + MO Center= -1.2D-15, -2.3D-15, -2.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.451791 1 O py 33 -0.451791 4 O py @@ -618,7 +603,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.287602 1 O pz 34 0.287602 4 O pz Vector 19 Occ=0.000000D+00 E= 1.549495D+00 Symmetry=b1 - MO Center= 2.5D-16, 2.0D-16, -5.9D-01, r^2= 1.4D+00 + MO Center= -3.4D-15, 2.9D-15, -5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.372707 2 H py 24 -0.372707 3 H py @@ -628,7 +613,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.160179 2 H pz 25 0.160179 3 H pz Vector 20 Occ=0.000000D+00 E= 1.583125D+00 Symmetry=b2 - MO Center= -3.7D-15, 7.3D-15, -1.7D-01, r^2= 2.0D+00 + MO Center= 5.0D-17, 1.4D-15, -1.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.998579 1 O s 28 -2.998579 4 O s @@ -638,7 +623,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.515426 5 H s 47 -0.515426 6 H s Vector 21 Occ=0.000000D+00 E= 1.714240D+00 Symmetry=a1 - MO Center= -1.3D-14, 3.5D-14, -2.6D-01, r^2= 1.8D+00 + MO Center= 4.2D-15, 3.0D-16, -2.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.579253 1 O py 33 -0.579253 4 O py @@ -648,7 +633,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.247879 5 H s 46 -0.247879 6 H s Vector 22 Occ=0.000000D+00 E= 1.720962D+00 Symmetry=b2 - MO Center= 1.6D-15, -3.1D-14, -2.4D-01, r^2= 1.9D+00 + MO Center= -1.1D-16, 4.2D-15, -2.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.526954 1 O s 28 -2.526954 4 O s @@ -658,7 +643,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.426719 3 H s 25 0.428062 3 H pz Vector 23 Occ=0.000000D+00 E= 1.723051D+00 Symmetry=b1 - MO Center= 1.4D-14, 7.9D-16, -2.5D-01, r^2= 1.7D+00 + MO Center= -3.5D-16, 3.4D-16, -2.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.638855 1 O px 32 0.638855 4 O px @@ -668,7 +653,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.406152 5 H pz 50 -0.406152 6 H pz Vector 24 Occ=0.000000D+00 E= 1.872792D+00 Symmetry=b1 - MO Center= -6.3D-15, 3.7D-15, -4.7D-01, r^2= 1.7D+00 + MO Center= 8.9D-16, -4.2D-16, -4.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.612636 1 O px 32 0.612636 4 O px @@ -678,7 +663,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 0.421388 5 H s 47 -0.421388 6 H s Vector 25 Occ=0.000000D+00 E= 2.118613D+00 Symmetry=a2 - MO Center= -7.5D-15, -9.4D-16, -4.1D-01, r^2= 1.8D+00 + MO Center= -1.7D-14, -2.4D-15, -4.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.166046 1 O px 32 -1.166046 4 O px @@ -688,7 +673,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.403341 5 H s 47 0.403341 6 H s Vector 26 Occ=0.000000D+00 E= 2.177114D+00 Symmetry=a2 - MO Center= -5.3D-17, -3.4D-15, -5.1D-01, r^2= 1.6D+00 + MO Center= -3.9D-14, -4.4D-16, -5.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.733875 1 O px 32 -0.733875 4 O px @@ -698,7 +683,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.581817 5 H s 47 0.581817 6 H s Vector 27 Occ=0.000000D+00 E= 2.258863D+00 Symmetry=b2 - MO Center= 4.3D-15, -2.3D-15, -7.8D-02, r^2= 1.7D+00 + MO Center= 5.4D-14, -8.6D-16, -7.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.822537 1 O s 28 -3.822537 4 O s @@ -708,7 +693,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.843418 5 H s 46 0.843418 6 H s Vector 28 Occ=0.000000D+00 E= 2.322741D+00 Symmetry=a1 - MO Center= 3.1D-15, -6.3D-15, 1.7D-01, r^2= 1.3D+00 + MO Center= -1.3D-17, -6.8D-16, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.959111 1 O s 28 0.959111 4 O s @@ -718,7 +703,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 -0.401110 2 H px 23 0.401110 3 H px Vector 29 Occ=0.000000D+00 E= 2.621695D+00 Symmetry=a2 - MO Center= 3.4D-14, -3.4D-16, -5.6D-01, r^2= 1.5D+00 + MO Center= 6.8D-16, -3.4D-16, -5.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.967109 2 H py 24 -0.967109 3 H py @@ -728,7 +713,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.447026 2 H s 22 0.447026 3 H s Vector 30 Occ=0.000000D+00 E= 2.658544D+00 Symmetry=b2 - MO Center= -3.2D-14, -1.3D-15, -4.8D-01, r^2= 1.7D+00 + MO Center= -2.2D-15, 6.0D-15, -4.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.011024 2 H py 24 1.011024 3 H py @@ -738,17 +723,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.531162 1 O s 28 -0.531162 4 O s Vector 31 Occ=0.000000D+00 E= 2.872014D+00 Symmetry=a1 - MO Center= 1.6D-15, 5.8D-15, 3.7D-02, r^2= 1.2D+00 + MO Center= -2.1D-15, 5.7D-14, 3.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.613389 1 O s 28 1.613389 4 O s + 3 1.613388 1 O s 28 1.613388 4 O s 2 -0.730399 1 O s 27 -0.730399 4 O s 9 -0.585994 1 O pz 34 -0.585994 4 O pz 5 -0.579203 1 O py 30 0.579203 4 O py 16 -0.461247 2 H s 21 -0.461247 3 H s Vector 32 Occ=0.000000D+00 E= 3.329895D+00 Symmetry=a1 - MO Center= 5.9D-16, -4.5D-15, -1.4D-02, r^2= 8.4D-01 + MO Center= -3.0D-17, -5.2D-17, -1.4D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.482269 1 O s 28 1.482269 4 O s @@ -758,7 +743,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.593328 5 H s 46 -0.593328 6 H s Vector 33 Occ=0.000000D+00 E= 3.443687D+00 Symmetry=b2 - MO Center= -4.8D-15, -2.2D-14, -5.4D-03, r^2= 1.3D+00 + MO Center= -4.3D-15, -7.9D-14, -5.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 4.435278 1 O s 28 -4.435278 4 O s @@ -768,7 +753,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 -0.556065 1 O s 13 -0.555337 1 O dyy Vector 34 Occ=0.000000D+00 E= 3.533134D+00 Symmetry=b1 - MO Center= -4.4D-16, -1.1D-14, 1.1D-01, r^2= 7.5D-01 + MO Center= 1.5D-15, -1.8D-16, 1.1D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.847140 1 O px 29 0.847140 4 O px @@ -778,7 +763,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.124993 2 H pz 25 -0.124993 3 H pz Vector 35 Occ=0.000000D+00 E= 3.680269D+00 Symmetry=a1 - MO Center= 9.4D-16, 1.8D-13, 1.1D-01, r^2= 9.7D-01 + MO Center= 1.0D-16, 2.8D-13, 1.1D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.665868 1 O s 28 1.665868 4 O s @@ -788,7 +773,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 -0.626790 1 O s 27 -0.626790 4 O s Vector 36 Occ=0.000000D+00 E= 3.754215D+00 Symmetry=a2 - MO Center= -3.4D-14, 1.2D-14, 5.4D-02, r^2= 9.2D-01 + MO Center= -1.1D-14, 9.6D-16, 5.4D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.824789 1 O px 29 -0.824789 4 O px @@ -798,7 +783,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 -0.285946 5 H px 48 -0.285946 6 H px Vector 37 Occ=0.000000D+00 E= 3.831462D+00 Symmetry=b2 - MO Center= 4.4D-14, -1.4D-13, 2.8D-01, r^2= 1.2D+00 + MO Center= 1.7D-14, -2.6D-13, 2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 6.677555 1 O s 28 -6.677555 4 O s @@ -808,7 +793,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.569060 2 H s 21 -0.569060 3 H s Vector 38 Occ=0.000000D+00 E= 4.114131D+00 Symmetry=b2 - MO Center= -7.8D-17, -8.9D-15, -8.5D-02, r^2= 8.8D-01 + MO Center= -3.0D-15, -5.0D-15, -8.5D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.573136 2 H s 21 0.573136 3 H s @@ -818,7 +803,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.461465 1 O dyy 38 -0.461465 4 O dyy Vector 39 Occ=0.000000D+00 E= 4.386514D+00 Symmetry=a1 - MO Center= 2.3D-15, 2.3D-15, 1.6D-01, r^2= 7.2D-01 + MO Center= -9.6D-16, 8.1D-16, 1.6D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.600507 1 O dxx 35 0.600507 4 O dxx @@ -828,7 +813,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -0.201073 1 O s 28 -0.201073 4 O s Vector 40 Occ=0.000000D+00 E= 4.397423D+00 Symmetry=b1 - MO Center= -1.3D-15, 1.6D-15, 1.4D-01, r^2= 6.7D-01 + MO Center= 1.2D-15, 2.1D-15, 1.4D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.091747 1 O dxy 36 -1.091747 4 O dxy @@ -838,7 +823,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.104384 1 O dxz 37 -0.104384 4 O dxz Vector 41 Occ=0.000000D+00 E= 4.506344D+00 Symmetry=a1 - MO Center= -4.3D-16, -4.2D-18, 1.0D-01, r^2= 7.3D-01 + MO Center= 2.3D-16, 5.3D-15, 1.0D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.996384 1 O dyz 39 -0.996384 4 O dyz @@ -848,7 +833,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.326891 2 H s 21 -0.326891 3 H s Vector 42 Occ=0.000000D+00 E= 4.863319D+00 Symmetry=b2 - MO Center= 1.2D-15, -3.0D-15, 1.5D-01, r^2= 8.0D-01 + MO Center= -1.0D-16, 1.1D-15, 1.5D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.845108 1 O s 28 -0.845108 4 O s @@ -858,7 +843,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 -0.267548 1 O py 33 -0.267548 4 O py Vector 43 Occ=0.000000D+00 E= 5.145967D+00 Symmetry=b1 - MO Center= 3.3D-16, -6.6D-17, 1.1D-01, r^2= 8.6D-01 + MO Center= -9.4D-16, -9.0D-15, 1.1D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.532803 1 O dxz 37 1.532803 4 O dxz @@ -868,7 +853,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.309748 2 H pz 25 0.309748 3 H pz Vector 44 Occ=0.000000D+00 E= 5.424977D+00 Symmetry=a2 - MO Center= -4.5D-16, -1.6D-15, 1.4D-01, r^2= 8.5D-01 + MO Center= 1.0D-16, 3.7D-15, 1.4D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.544963 1 O dxz 37 -1.544963 4 O dxz @@ -878,7 +863,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.453526 5 H s 46 -0.453526 6 H s Vector 45 Occ=0.000000D+00 E= 5.545645D+00 Symmetry=a1 - MO Center= -8.1D-16, -4.2D-15, 1.6D-01, r^2= 7.3D-01 + MO Center= 3.4D-17, -2.8D-15, 1.6D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -0.612880 1 O dyy 38 -0.612880 4 O dyy @@ -888,7 +873,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.202641 1 O py 30 0.202641 4 O py Vector 46 Occ=0.000000D+00 E= 5.725086D+00 Symmetry=b2 - MO Center= 3.8D-15, 2.0D-15, 1.7D-01, r^2= 7.5D-01 + MO Center= 1.8D-15, -8.0D-16, 1.7D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.701101 1 O dyz 39 1.701101 4 O dyz @@ -898,7 +883,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.358741 1 O pz 31 0.358741 4 O pz Vector 47 Occ=0.000000D+00 E= 5.754913D+00 Symmetry=a2 - MO Center= -8.3D-15, -5.3D-16, 1.2D-01, r^2= 7.8D-01 + MO Center= 1.1D-15, 2.1D-15, 1.2D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.627691 1 O dxy 36 1.627691 4 O dxy @@ -908,7 +893,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.384328 2 H s 21 0.384328 3 H s Vector 48 Occ=0.000000D+00 E= 6.821675D+00 Symmetry=b2 - MO Center= 4.4D-16, 2.6D-15, 1.5D-01, r^2= 5.8D-01 + MO Center= -1.4D-17, 3.0D-15, 1.5D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.277049 1 O dyy 38 -1.277049 4 O dyy @@ -918,7 +903,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.399530 1 O pz 34 -0.399530 4 O pz Vector 49 Occ=0.000000D+00 E= 8.147184D+00 Symmetry=a1 - MO Center= 9.7D-17, 3.2D-17, 1.4D-01, r^2= 7.0D-01 + MO Center= 6.4D-16, 3.6D-13, 1.4D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.321007 1 O s 27 1.321007 4 O s @@ -928,7 +913,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 -0.951493 1 O dzz 40 -0.951493 4 O dzz Vector 50 Occ=0.000000D+00 E= 8.466780D+00 Symmetry=b2 - MO Center= 4.5D-16, -1.0D-15, 1.6D-01, r^2= 8.1D-01 + MO Center= 5.1D-17, -3.6D-13, 1.6D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 4.034513 1 O s 28 -4.034513 4 O s @@ -956,22 +941,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 -0.000000 -10.000000 -10.000000 20.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 21.522729 10.761364 10.761364 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 21.522728 10.761364 10.761364 0.000000 2 2 0 0 -73.898691 -40.860375 -40.860375 7.822059 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -47.902293 -32.878807 -32.878807 17.855322 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -52.123141 -29.190394 -29.190394 6.257647 - - Parallel integral file used 6 records with 0 large values - !! warning: dft energy failed - Task times cpu: 0.5s wall: 0.5s + Task times cpu: 0.2s wall: 0.2s NWChem Input Module @@ -1018,6 +1000,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 99 + This is a Direct SCF calculation. AO basis - number of functions: 50 number of shells: 24 Convergence on energy requested: 1.00D-06 @@ -1085,53 +1068,40 @@ Water geometry optimization in cc-pvdz basis set 11 a1 12 b2 13 a1 14 b1 15 a1 16 b2 17 a2 18 a1 19 b1 20 b2 - Time after variat. SCF: 0.8 - Time prior to 1st pass: 0.8 - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 7 Max. records in file = 112791 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.456D+04 #integrals = 2.235D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + 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 = 9 Max. recs in file = 601506 + Max. records in memory = 16 Max. recs in file = ********* Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.64 25641618 + Heap Space remaining (MW): 0.00 20 Stack Space remaining (MW): 26.21 26213964 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -119.6163456651 -1.84D+02 1.15D+00 9.58D+01 1.0 - d= 0,ls=0.0,diis 2 -135.1164245474 -1.55D+01 1.89D-01 1.22D+02 1.2 - d= 0,ls=0.0,diis 3 -145.7609227017 -1.06D+01 1.99D-01 3.84D+01 1.3 + d= 0,ls=0.0,diis 1 -119.6163456654 -1.84D+02 1.15D+00 9.58D+01 0.4 + d= 0,ls=0.0,diis 2 -135.1164245489 -1.55D+01 1.89D-01 1.22D+02 0.5 + d= 0,ls=0.0,diis 3 -145.7609226889 -1.06D+01 1.99D-01 3.84D+01 0.6 restart from atomic guess Superposition of Atomic Density Guess ------------------------------------- + integer size is 8 + logical size is 8 Sum of atomic energies: -151.52445821 - Parallel integral file used 6 records with 0 large values - - Non-variational initial energy ------------------------------ - Total energy = -269.885467 + Total energy = -154.391378 1-e energy = -333.998484 - 2-e energy = 0.000000 - HOMO = -12.801444 - LUMO = -9.691671 + 2-e energy = 115.494090 + HOMO = -0.118057 + LUMO = -0.041706 Symmetry analysis of molecular orbitals - initial @@ -1143,60 +1113,46 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Orbital symmetries: - 1 b2 2 a1 3 a1 4 b2 5 a1 - 6 b1 7 a2 8 b2 9 b2 10 a1 - 11 a1 12 b1 13 b1 14 a1 15 a1 - 16 a2 17 b2 18 b2 19 a1 20 b1 + 1 a1 2 b2 3 a1 4 b2 5 b1 + 6 a1 7 a1 8 a2 9 b2 10 a1 + 11 b1 12 b2 13 a2 14 b1 15 a1 + 16 b2 17 a2 18 a1 19 b2 20 a1 WARNING: movecs_in_org=atomic not equal to movecs_in=./h2o.movecs - Time after variat. SCF: 1.4 - Time prior to 1st pass: 1.4 - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 7 Max. records in file = 112791 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.456D+04 #integrals = 2.235D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - + Time after variat. SCF: 0.6 + Time prior to 1st pass: 0.6 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.64 25641618 + Heap Space remaining (MW): 0.00 20 Stack Space remaining (MW): 26.21 26213964 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -129.0729672576 1.67D+01 2.17D-01 1.84D+02 1.6 - d= 0,ls=0.5,diis 2 -150.1737120662 -2.11D+01 1.56D-02 7.71D+00 1.7 - d= 0,ls=0.5,diis 3 -150.5811088488 -4.07D-01 1.45D-02 3.45D+00 1.8 - d= 0,ls=0.5,diis 4 -150.8423950573 -2.61D-01 1.13D-02 7.94D-01 1.9 - d= 0,ls=0.5,diis 5 -150.9154921656 -7.31D-02 6.06D-03 7.45D-02 2.1 - d= 0,ls=0.5,diis 6 -150.9253169644 -9.82D-03 2.51D-03 4.66D-03 2.2 - d= 0,ls=0.5,diis 7 -150.9263660303 -1.05D-03 1.18D-03 1.07D-03 2.3 - d= 0,ls=0.5,diis 8 -150.9265946245 -2.29D-04 6.22D-04 4.60D-04 2.5 - d= 0,ls=0.5,diis 9 -150.9266701870 -7.56D-05 3.43D-04 1.74D-04 2.6 - d= 0,ls=0.5,diis 10 -150.9266974772 -2.73D-05 1.91D-04 4.23D-05 2.7 - d= 0,ls=0.5,diis 11 -150.9267052342 -7.76D-06 1.03D-04 1.11D-05 2.8 - d= 0,ls=0.5,diis 12 -150.9267074317 -2.20D-06 5.82D-05 3.77D-06 3.0 - d= 0,ls=0.5,diis 13 -150.9267081554 -7.24D-07 3.31D-05 1.24D-06 3.1 - d= 0,ls=0.5,diis 14 -150.9267083944 -2.39D-07 1.89D-05 3.97D-07 3.2 - d= 0,ls=0.5,diis 15 -150.9267084728 -7.83D-08 1.09D-05 1.28D-07 3.3 - d= 0,ls=0.5,diis 16 -150.9267084986 -2.58D-08 6.30D-06 4.17D-08 3.5 + d= 0,ls=0.0,diis 1 -150.9293662735 -5.17D+00 1.85D-02 1.02D+00 0.7 + d= 0,ls=0.5,diis 2 -150.8862569730 4.31D-02 4.62D-03 9.81D-01 0.8 + d= 0,ls=0.5,diis 3 -150.9312317487 -4.50D-02 4.64D-03 4.55D-01 0.9 + d= 0,ls=0.5,diis 4 -150.9620263380 -3.08D-02 3.70D-03 1.19D-01 1.0 + d= 0,ls=0.5,diis 5 -150.9723564057 -1.03D-02 1.97D-03 1.18D-02 1.1 + d= 0,ls=0.5,diis 6 -150.9737225301 -1.37D-03 8.74D-04 9.27D-04 1.2 + d= 0,ls=0.5,diis 7 -150.9738790832 -1.57D-04 4.24D-04 1.89D-04 1.3 + d= 0,ls=0.5,diis 8 -150.9739119119 -3.28D-05 2.25D-04 6.73D-05 1.4 + d= 0,ls=0.5,diis 9 -150.9739220902 -1.02D-05 1.25D-04 2.17D-05 1.5 + d= 0,ls=0.5,diis 10 -150.9739254222 -3.33D-06 6.85D-05 5.77D-06 1.6 + d= 0,ls=0.5,diis 11 -150.9739263782 -9.56D-07 3.82D-05 1.69D-06 1.7 + d= 0,ls=0.5,diis 12 -150.9739266726 -2.94D-07 2.16D-05 5.23D-07 1.8 + d= 0,ls=0.5,diis 13 -150.9739267665 -9.39D-08 1.24D-05 1.66D-07 1.9 + d= 0,ls=0.5,diis 14 -150.9739267972 -3.08D-08 7.13D-06 5.24D-08 2.0 - Total DFT energy = -150.926708507204 - One electron energy = -332.882055731772 - Coulomb energy = 135.738460644675 - Exchange-Corr. energy = -17.896130530312 + Total DFT energy = -150.973926807387 + One electron energy = -332.839004726102 + Coulomb energy = 135.628877342074 + Exchange-Corr. energy = -17.876816533565 Nuclear repulsion energy = 64.113017110205 - Numeric. integr. density = 20.000002877525 + Numeric. integr. density = 20.000003262086 - Total iterative time = 2.1s + Total iterative time = 1.5s @@ -1205,506 +1161,506 @@ File balance: exchanges= 0 moved= 0 time= 0.0 irrep alpha beta -------- -------- -------- - a1 4.0 4.0 + a1 5.0 5.0 a2 1.0 1.0 - b1 2.0 2.0 + b1 1.0 1.0 b2 3.0 3.0 DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.874399D+01 Symmetry=a1 - MO Center= 4.8D-22, 8.2D-17, 1.5D-01, r^2= 2.7D-01 + Vector 1 Occ=2.000000D+00 E=-1.873839D+01 Symmetry=a1 + MO Center= 4.8D-20, -1.8D-12, 1.5D-01, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.711127 1 O s 26 0.711127 4 O s + 1 0.711196 1 O s 26 0.711196 4 O s - Vector 2 Occ=2.000000D+00 E=-1.874299D+01 Symmetry=b2 - MO Center= -7.8D-22, 7.3D-17, 1.5D-01, r^2= 2.7D-01 + Vector 2 Occ=2.000000D+00 E=-1.873738D+01 Symmetry=b2 + MO Center= 7.9D-18, 1.8D-12, 1.5D-01, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.710402 1 O s 26 -0.710402 4 O s + 1 0.710455 1 O s 26 -0.710455 4 O s - Vector 3 Occ=2.000000D+00 E=-1.496811D+00 Symmetry=a1 - MO Center= -1.1D-16, -4.9D-16, 4.3D-02, r^2= 3.7D-01 + Vector 3 Occ=2.000000D+00 E=-1.516370D+00 Symmetry=a1 + MO Center= 4.7D-17, -2.3D-16, 5.9D-02, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.313638 1 O s 27 0.313638 4 O s - 5 -0.228506 1 O py 30 0.228506 4 O py - 3 0.145455 1 O s 28 0.145455 4 O s - 16 0.066957 2 H s 21 0.066957 3 H s - 41 0.066957 5 H s 46 0.066957 6 H s + 2 0.312726 1 O s 27 0.312726 4 O s + 5 -0.235091 1 O py 30 0.235091 4 O py + 3 0.144156 1 O s 28 0.144156 4 O s + 16 0.064711 2 H s 21 0.064711 3 H s + 41 0.064711 5 H s 46 0.064711 6 H s - Vector 4 Occ=2.000000D+00 E=-7.815290D-01 Symmetry=b2 - MO Center= -4.3D-18, 3.5D-16, -4.9D-02, r^2= 9.8D-01 + Vector 4 Occ=2.000000D+00 E=-7.735255D-01 Symmetry=b1 + MO Center= -1.2D-14, -5.2D-16, -4.6D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.337226 1 O s 28 -0.337226 4 O s - 2 0.314385 1 O s 27 -0.314385 4 O s - 5 0.163304 1 O py 30 0.163304 4 O py - 16 0.128515 2 H s 21 0.128515 3 H s - 41 -0.128515 5 H s 46 -0.128515 6 H s + 4 0.380563 1 O px 29 0.380563 4 O px + 16 -0.165416 2 H s 21 0.165416 3 H s + 41 -0.165416 5 H s 46 0.165416 6 H s + 7 0.140573 1 O px 32 0.140573 4 O px + 11 -0.067156 1 O dxy 36 0.067156 4 O dxy - Vector 5 Occ=2.000000D+00 E=-7.587789D-01 Symmetry=a1 - MO Center= -6.2D-15, 2.8D-17, -7.0D-02, r^2= 8.1D-01 + Vector 5 Occ=2.000000D+00 E=-7.704879D-01 Symmetry=b2 + MO Center= -9.8D-18, 3.6D-16, -3.4D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.340139 1 O pz 31 0.340139 4 O pz - 5 -0.222509 1 O py 30 0.222509 4 O py - 16 -0.167025 2 H s 21 -0.167025 3 H s - 41 -0.167025 5 H s 46 -0.167025 6 H s - 9 0.109597 1 O pz 34 0.109597 4 O pz + 3 0.348314 1 O s 28 -0.348314 4 O s + 2 0.315592 1 O s 27 -0.315592 4 O s + 5 0.158257 1 O py 30 0.158257 4 O py + 16 0.131431 2 H s 21 0.131431 3 H s + 41 -0.131431 5 H s 46 -0.131431 6 H s - Vector 6 Occ=2.000000D+00 E=-7.519867D-01 Symmetry=b1 - MO Center= 5.2D-15, -1.4D-15, -5.3D-02, r^2= 8.4D-01 + Vector 6 Occ=2.000000D+00 E=-7.646368D-01 Symmetry=a1 + MO Center= 1.3D-14, 2.8D-18, -7.9D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.379675 1 O px 29 0.379675 4 O px - 16 -0.168661 2 H s 21 0.168661 3 H s - 41 -0.168661 5 H s 46 0.168661 6 H s - 7 0.137886 1 O px 32 0.137886 4 O px - 11 -0.061872 1 O dxy 36 0.061872 4 O dxy + 6 0.344643 1 O pz 31 0.344643 4 O pz + 5 -0.199877 1 O py 30 0.199877 4 O py + 16 -0.174862 2 H s 21 -0.174862 3 H s + 41 -0.174862 5 H s 46 -0.174862 6 H s + 9 0.108812 1 O pz 34 0.108812 4 O pz - Vector 7 Occ=2.000000D+00 E=-5.450993D-01 Symmetry=a1 - MO Center= 1.2D-15, 3.9D-15, 2.7D-01, r^2= 9.6D-01 + Vector 7 Occ=2.000000D+00 E=-5.462961D-01 Symmetry=a1 + MO Center= -8.2D-16, 6.4D-16, 2.7D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.393016 1 O py 30 -0.393016 4 O py - 3 0.269562 1 O s 28 0.269562 4 O s - 6 0.205420 1 O pz 31 0.205420 4 O pz - 8 0.163176 1 O py 33 -0.163176 4 O py - 9 0.115388 1 O pz 34 0.115388 4 O pz + 5 0.398690 1 O py 30 -0.398690 4 O py + 3 0.262239 1 O s 28 0.262239 4 O s + 6 0.198498 1 O pz 31 0.198498 4 O pz + 8 0.160507 1 O py 33 -0.160507 4 O py + 9 0.115603 1 O pz 34 0.115603 4 O pz - Vector 8 Occ=2.000000D+00 E=-2.962038D-01 Symmetry=a2 - MO Center= 8.6D-18, 1.4D-15, -4.6D-02, r^2= 1.1D+00 + Vector 8 Occ=2.000000D+00 E=-3.091475D-01 Symmetry=a2 + MO Center= -3.7D-16, 8.5D-16, -4.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.444972 1 O px 29 -0.444972 4 O px - 7 0.297623 1 O px 32 -0.297623 4 O px - 16 -0.212836 2 H s 21 0.212836 3 H s - 41 0.212836 5 H s 46 -0.212836 6 H s - 17 -0.190549 2 H s 22 0.190549 3 H s + 4 0.448389 1 O px 29 -0.448389 4 O px + 7 0.301415 1 O px 32 -0.301415 4 O px + 16 -0.212397 2 H s 21 0.212397 3 H s + 41 0.212397 5 H s 46 -0.212397 6 H s + 17 -0.178005 2 H s 22 0.178005 3 H s - Vector 9 Occ=2.000000D+00 E=-2.508686D-01 Symmetry=b2 - MO Center= -5.7D-18, -4.1D-15, 1.8D-01, r^2= 1.0D+00 + Vector 9 Occ=2.000000D+00 E=-2.562105D-01 Symmetry=b2 + MO Center= 1.3D-15, -3.6D-15, 1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.450239 1 O pz 31 -0.450239 4 O pz - 9 0.356614 1 O pz 34 -0.356614 4 O pz - 16 -0.155649 2 H s 21 -0.155649 3 H s - 41 0.155649 5 H s 46 0.155649 6 H s - 3 0.138648 1 O s 28 -0.138648 4 O s + 6 0.452243 1 O pz 31 -0.452243 4 O pz + 9 0.352991 1 O pz 34 -0.352991 4 O pz + 3 0.166755 1 O s 28 -0.166755 4 O s + 16 -0.164064 2 H s 21 -0.164064 3 H s + 41 0.164064 5 H s 46 0.164064 6 H s - Vector 10 Occ=2.000000D+00 E=-1.210174D-01 Symmetry=b1 - MO Center= -4.3D-16, 2.4D-15, -5.6D-01, r^2= 2.1D+00 + Vector 10 Occ=2.000000D+00 E=-1.523234D-01 Symmetry=a1 + MO Center= -3.6D-16, 2.3D-15, -6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.403485 2 H s 22 -0.403485 3 H s - 42 0.403485 5 H s 47 -0.403485 6 H s - 4 0.291913 1 O px 7 0.292868 1 O px - 29 0.291913 4 O px 32 0.292868 4 O px - 16 0.285469 2 H s 21 -0.285469 3 H s + 3 0.490646 1 O s 28 0.490646 4 O s + 17 -0.279194 2 H s 22 -0.279194 3 H s + 42 -0.279194 5 H s 47 -0.279194 6 H s + 6 -0.230193 1 O pz 31 -0.230193 4 O pz + 16 -0.193304 2 H s 21 -0.193304 3 H s - Vector 11 Occ=0.000000D+00 E=-1.506388D-01 Symmetry=a1 - MO Center= -5.4D-16, -5.3D-15, -6.4D-01, r^2= 2.0D+00 + Vector 11 Occ=0.000000D+00 E=-1.357666D-01 Symmetry=b1 + MO Center= 6.7D-17, -2.0D-18, -5.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.483323 1 O s 28 0.483323 4 O s - 17 -0.279690 2 H s 22 -0.279690 3 H s - 42 -0.279690 5 H s 47 -0.279690 6 H s - 6 -0.234004 1 O pz 31 -0.234004 4 O pz - 16 -0.196550 2 H s 21 -0.196550 3 H s + 17 0.389472 2 H s 22 -0.389472 3 H s + 42 0.389472 5 H s 47 -0.389472 6 H s + 16 0.293803 2 H s 21 -0.293803 3 H s + 41 0.293803 5 H s 46 -0.293803 6 H s + 4 0.291588 1 O px 29 0.291588 4 O px - Vector 12 Occ=0.000000D+00 E= 8.524156D-02 Symmetry=b2 - MO Center= -3.6D-14, 3.3D-15, -7.3D-01, r^2= 3.8D+00 + Vector 12 Occ=0.000000D+00 E= 8.593228D-02 Symmetry=b2 + MO Center= -9.4D-16, 1.4D-15, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.112470 2 H s 22 1.112470 3 H s - 42 -1.112470 5 H s 47 -1.112470 6 H s - 3 -0.529112 1 O s 28 0.529112 4 O s - 9 0.258981 1 O pz 34 -0.258981 4 O pz - 6 0.187683 1 O pz 31 -0.187683 4 O pz + 17 1.120691 2 H s 22 1.120691 3 H s + 42 -1.120691 5 H s 47 -1.120691 6 H s + 3 -0.520234 1 O s 28 0.520234 4 O s + 9 0.270151 1 O pz 34 -0.270151 4 O pz + 6 0.188257 1 O pz 31 -0.188257 4 O pz - Vector 13 Occ=0.000000D+00 E= 1.734680D-01 Symmetry=a2 - MO Center= 4.1D-14, -6.4D-15, -6.3D-01, r^2= 4.1D+00 + Vector 13 Occ=0.000000D+00 E= 1.685050D-01 Symmetry=a2 + MO Center= -4.2D-15, -3.3D-15, -6.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.890101 2 H s 22 -1.890101 3 H s - 42 -1.890101 5 H s 47 1.890101 6 H s - 7 0.461805 1 O px 32 -0.461805 4 O px - 4 0.289644 1 O px 29 -0.289644 4 O px - 16 0.112921 2 H s 21 -0.112921 3 H s + 17 1.867154 2 H s 22 -1.867154 3 H s + 42 -1.867154 5 H s 47 1.867154 6 H s + 7 0.455429 1 O px 32 -0.455429 4 O px + 4 0.291636 1 O px 29 -0.291636 4 O px + 16 0.123352 2 H s 21 -0.123352 3 H s - Vector 14 Occ=0.000000D+00 E= 2.657307D-01 Symmetry=b1 - MO Center= -1.1D-14, 8.2D-15, -5.1D-01, r^2= 3.5D+00 + Vector 14 Occ=0.000000D+00 E= 2.567686D-01 Symmetry=b1 + MO Center= -1.0D-15, 3.3D-15, -5.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.747755 2 H s 22 -0.747755 3 H s - 42 0.747755 5 H s 47 -0.747755 6 H s - 16 -0.516793 2 H s 21 0.516793 3 H s - 41 -0.516793 5 H s 46 0.516793 6 H s - 12 -0.110125 1 O dxz 37 -0.110125 4 O dxz + 17 0.749478 2 H s 22 -0.749478 3 H s + 42 0.749478 5 H s 47 -0.749478 6 H s + 16 -0.514023 2 H s 21 0.514023 3 H s + 41 -0.514023 5 H s 46 0.514023 6 H s + 12 -0.109982 1 O dxz 37 -0.109982 4 O dxz - Vector 15 Occ=0.000000D+00 E= 3.227238D-01 Symmetry=a1 - MO Center= 1.0D-14, 3.1D-15, -6.6D-01, r^2= 2.9D+00 + Vector 15 Occ=0.000000D+00 E= 3.137621D-01 Symmetry=a1 + MO Center= -1.1D-15, 5.6D-15, -6.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.480617 1 O s 28 0.480617 4 O s - 17 -0.463994 2 H s 22 -0.463994 3 H s - 42 -0.463994 5 H s 47 -0.463994 6 H s - 16 0.416681 2 H s 21 0.416681 3 H s - 41 0.416681 5 H s 46 0.416681 6 H s + 3 0.482533 1 O s 28 0.482533 4 O s + 17 -0.465166 2 H s 22 -0.465166 3 H s + 42 -0.465166 5 H s 47 -0.465166 6 H s + 16 0.415126 2 H s 21 0.415126 3 H s + 41 0.415126 5 H s 46 0.415126 6 H s - Vector 16 Occ=0.000000D+00 E= 3.869827D-01 Symmetry=b2 - MO Center= -3.4D-15, -5.5D-16, 7.2D-02, r^2= 1.7D+00 + Vector 16 Occ=0.000000D+00 E= 3.803942D-01 Symmetry=b2 + MO Center= 5.3D-16, -3.2D-15, 7.3D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.380443 1 O s 28 -2.380443 4 O s - 8 -1.691424 1 O py 33 -1.691424 4 O py - 5 -0.361420 1 O py 30 -0.361420 4 O py - 16 0.247415 2 H s 21 0.247415 3 H s - 41 -0.247415 5 H s 46 -0.247415 6 H s + 3 2.355377 1 O s 28 -2.355377 4 O s + 8 -1.679316 1 O py 33 -1.679316 4 O py + 5 -0.370231 1 O py 30 -0.370231 4 O py + 16 0.244743 2 H s 21 0.244743 3 H s + 41 -0.244743 5 H s 46 -0.244743 6 H s - Vector 17 Occ=0.000000D+00 E= 5.660302D-01 Symmetry=a2 - MO Center= 1.5D-14, -3.2D-15, -4.6D-01, r^2= 2.6D+00 + Vector 17 Occ=0.000000D+00 E= 5.559054D-01 Symmetry=a2 + MO Center= 1.3D-15, -4.4D-16, -4.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.344630 2 H s 22 -1.344630 3 H s - 42 -1.344630 5 H s 47 1.344630 6 H s - 16 -0.679103 2 H s 21 0.679103 3 H s - 41 0.679103 5 H s 46 -0.679103 6 H s - 4 -0.214941 1 O px 29 0.214941 4 O px + 17 1.370259 2 H s 22 -1.370259 3 H s + 42 -1.370259 5 H s 47 1.370259 6 H s + 16 -0.680009 2 H s 21 0.680009 3 H s + 41 0.680009 5 H s 46 -0.680009 6 H s + 4 -0.209685 1 O px 29 0.209685 4 O px - Vector 18 Occ=0.000000D+00 E= 6.068524D-01 Symmetry=a1 - MO Center= 6.9D-16, -4.4D-17, -1.6D-02, r^2= 1.5D+00 + Vector 18 Occ=0.000000D+00 E= 5.959961D-01 Symmetry=a1 + MO Center= 9.0D-16, -5.2D-17, 5.1D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.519868 1 O pz 34 0.519868 4 O pz - 6 -0.416777 1 O pz 31 -0.416777 4 O pz - 20 0.229582 2 H pz 25 0.229582 3 H pz - 45 0.229582 5 H pz 50 0.229582 6 H pz - 3 -0.199478 1 O s 28 -0.199478 4 O s + 9 0.522777 1 O pz 34 0.522777 4 O pz + 6 -0.419098 1 O pz 31 -0.419098 4 O pz + 20 0.228108 2 H pz 25 0.228108 3 H pz + 45 0.228108 5 H pz 50 0.228108 6 H pz + 3 -0.179910 1 O s 28 -0.179910 4 O s - Vector 19 Occ=0.000000D+00 E= 6.865850D-01 Symmetry=a1 - MO Center= 6.7D-17, -6.0D-16, 5.0D-04, r^2= 1.7D+00 + Vector 19 Occ=0.000000D+00 E= 6.779444D-01 Symmetry=a1 + MO Center= 6.8D-17, 3.8D-15, -1.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.474723 1 O pz 34 0.474723 4 O pz - 8 -0.409909 1 O py 33 0.409909 4 O py - 18 0.309912 2 H px 23 -0.309912 3 H px - 43 0.309912 5 H px 48 -0.309912 6 H px - 3 -0.264017 1 O s 28 -0.264017 4 O s + 9 0.472007 1 O pz 34 0.472007 4 O pz + 8 -0.388427 1 O py 33 0.388427 4 O py + 18 0.313315 2 H px 23 -0.313315 3 H px + 43 0.313315 5 H px 48 -0.313315 6 H px + 3 -0.236104 1 O s 28 -0.236104 4 O s - Vector 20 Occ=0.000000D+00 E= 6.947239D-01 Symmetry=b2 - MO Center= -1.0D-15, 2.7D-16, -4.5D-01, r^2= 2.4D+00 + Vector 20 Occ=0.000000D+00 E= 6.936090D-01 Symmetry=b2 + MO Center= 3.8D-16, -3.5D-15, -4.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.976492 2 H s 22 0.976492 3 H s - 42 -0.976492 5 H s 47 -0.976492 6 H s - 8 -0.838523 1 O py 33 -0.838523 4 O py - 9 0.617383 1 O pz 34 -0.617383 4 O pz - 3 0.473639 1 O s 28 -0.473639 4 O s + 17 0.972481 2 H s 22 0.972481 3 H s + 42 -0.972481 5 H s 47 -0.972481 6 H s + 8 -0.849453 1 O py 33 -0.849453 4 O py + 9 0.578795 1 O pz 34 -0.578795 4 O pz + 3 0.509554 1 O s 28 -0.509554 4 O s - Vector 21 Occ=0.000000D+00 E= 7.716893D-01 Symmetry=b1 - MO Center= -1.2D-15, 1.3D-15, 1.2D-01, r^2= 2.1D+00 + Vector 21 Occ=0.000000D+00 E= 7.553479D-01 Symmetry=b1 + MO Center= 1.3D-17, 1.1D-16, 1.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.948545 1 O px 32 0.948545 4 O px - 4 -0.545986 1 O px 29 -0.545986 4 O px - 17 0.483110 2 H s 22 -0.483110 3 H s - 42 0.483110 5 H s 47 -0.483110 6 H s - 18 0.146657 2 H px 23 0.146657 3 H px + 7 0.949418 1 O px 32 0.949418 4 O px + 4 -0.547632 1 O px 29 -0.547632 4 O px + 17 0.489045 2 H s 22 -0.489045 3 H s + 42 0.489045 5 H s 47 -0.489045 6 H s + 18 0.145632 2 H px 23 0.145632 3 H px - Vector 22 Occ=0.000000D+00 E= 7.954199D-01 Symmetry=b2 - MO Center= -6.8D-15, -5.9D-14, 2.6D-01, r^2= 2.3D+00 + Vector 22 Occ=0.000000D+00 E= 7.955263D-01 Symmetry=b2 + MO Center= -2.5D-17, -9.5D-16, 2.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.076419 1 O s 28 -2.076419 4 O s - 8 -1.639227 1 O py 33 -1.639227 4 O py - 9 -0.945504 1 O pz 34 0.945504 4 O pz - 17 0.566288 2 H s 22 0.566288 3 H s - 42 -0.566288 5 H s 47 -0.566288 6 H s + 3 2.027314 1 O s 28 -2.027314 4 O s + 8 -1.588200 1 O py 33 -1.588200 4 O py + 9 -0.980268 1 O pz 34 0.980268 4 O pz + 17 0.542137 2 H s 22 0.542137 3 H s + 42 -0.542137 5 H s 47 -0.542137 6 H s - Vector 23 Occ=0.000000D+00 E= 8.587460D-01 Symmetry=a1 - MO Center= 1.1D-15, 5.7D-14, 1.9D-01, r^2= 2.3D+00 + Vector 23 Occ=0.000000D+00 E= 8.586706D-01 Symmetry=a1 + MO Center= 5.6D-16, -2.6D-15, 1.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.831671 1 O py 33 -0.831671 4 O py - 3 0.686128 1 O s 28 0.686128 4 O s - 5 -0.446333 1 O py 30 0.446333 4 O py - 2 -0.377035 1 O s 27 -0.377035 4 O s - 9 0.343294 1 O pz 34 0.343294 4 O pz + 8 0.844808 1 O py 33 -0.844808 4 O py + 3 0.679494 1 O s 28 0.679494 4 O s + 5 -0.453946 1 O py 30 0.453946 4 O py + 2 -0.363697 1 O s 27 -0.363697 4 O s + 16 0.338982 2 H s 21 0.338982 3 H s - Vector 24 Occ=0.000000D+00 E= 9.755993D-01 Symmetry=a2 - MO Center= -3.1D-15, -9.5D-16, 2.1D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 9.651577D-01 Symmetry=a2 + MO Center= 2.6D-16, 3.2D-16, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.801498 1 O px 32 -1.801498 4 O px - 17 1.096862 2 H s 22 -1.096862 3 H s - 42 -1.096862 5 H s 47 1.096862 6 H s - 4 -0.560601 1 O px 29 0.560601 4 O px - 16 0.270631 2 H s 21 -0.270631 3 H s + 7 1.802240 1 O px 32 -1.802240 4 O px + 17 1.103694 2 H s 22 -1.103694 3 H s + 42 -1.103694 5 H s 47 1.103694 6 H s + 4 -0.560787 1 O px 29 0.560787 4 O px + 16 0.270193 2 H s 21 -0.270193 3 H s - Vector 25 Occ=0.000000D+00 E= 1.091951D+00 Symmetry=b2 - MO Center= -9.8D-16, 1.6D-15, 4.3D-02, r^2= 1.7D+00 + Vector 25 Occ=0.000000D+00 E= 1.085305D+00 Symmetry=b2 + MO Center= 3.1D-16, -4.7D-16, 4.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.399409 1 O s 28 -1.399409 4 O s - 8 -1.383445 1 O py 33 -1.383445 4 O py - 9 1.077301 1 O pz 34 -1.077301 4 O pz - 5 0.549551 1 O py 30 0.549551 4 O py - 6 -0.364802 1 O pz 31 0.364802 4 O pz + 3 1.537761 1 O s 28 -1.537761 4 O s + 8 -1.471021 1 O py 33 -1.471021 4 O py + 9 1.065054 1 O pz 34 -1.065054 4 O pz + 5 0.555047 1 O py 30 0.555047 4 O py + 6 -0.362897 1 O pz 31 0.362897 4 O pz - Vector 26 Occ=0.000000D+00 E= 1.170819D+00 Symmetry=b1 - MO Center= 1.9D-16, 1.0D-16, -4.9D-01, r^2= 1.4D+00 + Vector 26 Occ=0.000000D+00 E= 1.162191D+00 Symmetry=b1 + MO Center= 2.5D-17, -1.3D-16, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.378640 2 H py 24 -0.378640 3 H py - 44 -0.378640 5 H py 49 0.378640 6 H py - 11 -0.277562 1 O dxy 36 0.277562 4 O dxy - 16 0.206782 2 H s 21 -0.206782 3 H s - 41 0.206782 5 H s 46 -0.206782 6 H s + 19 0.377455 2 H py 24 -0.377455 3 H py + 44 -0.377455 5 H py 49 0.377455 6 H py + 11 -0.278136 1 O dxy 36 0.278136 4 O dxy + 16 0.207323 2 H s 21 -0.207323 3 H s + 41 0.207323 5 H s 46 -0.207323 6 H s - Vector 27 Occ=0.000000D+00 E= 1.207067D+00 Symmetry=a1 - MO Center= 2.2D-16, -6.6D-16, -2.9D-01, r^2= 1.5D+00 + Vector 27 Occ=0.000000D+00 E= 1.200794D+00 Symmetry=a1 + MO Center= 2.5D-17, -3.0D-16, -3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.404126 2 H py 24 0.404126 3 H py - 44 -0.404126 5 H py 49 -0.404126 6 H py - 8 -0.383846 1 O py 33 0.383846 4 O py - 2 -0.349515 1 O s 27 -0.349515 4 O s - 3 0.344875 1 O s 28 0.344875 4 O s + 19 0.405437 2 H py 24 0.405437 3 H py + 44 -0.405437 5 H py 49 -0.405437 6 H py + 8 -0.384992 1 O py 33 0.384992 4 O py + 2 -0.351266 1 O s 3 0.350773 1 O s + 27 -0.351266 4 O s 28 0.350773 4 O s - Vector 28 Occ=0.000000D+00 E= 1.256536D+00 Symmetry=b2 - MO Center= 8.6D-16, -7.7D-18, -3.2D-01, r^2= 1.6D+00 + Vector 28 Occ=0.000000D+00 E= 1.250241D+00 Symmetry=b2 + MO Center= 1.4D-15, -7.0D-16, -3.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.691192 1 O pz 34 -0.691192 4 O pz - 3 0.487998 1 O s 28 -0.487998 4 O s - 8 -0.384814 1 O py 18 0.386711 2 H px - 23 -0.386711 3 H px 33 -0.384814 4 O py - 43 -0.386711 5 H px 48 0.386711 6 H px + 9 0.682194 1 O pz 34 -0.682194 4 O pz + 3 0.477278 1 O s 28 -0.477278 4 O s + 18 0.386516 2 H px 23 -0.386516 3 H px + 43 -0.386516 5 H px 48 0.386516 6 H px + 8 -0.378432 1 O py 33 -0.378432 4 O py - Vector 29 Occ=0.000000D+00 E= 1.299141D+00 Symmetry=b1 - MO Center= -3.5D-16, 1.9D-16, -4.8D-01, r^2= 1.4D+00 + Vector 29 Occ=0.000000D+00 E= 1.287637D+00 Symmetry=b1 + MO Center= -1.0D-16, -7.0D-17, -4.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.499805 2 H pz 25 -0.499805 3 H pz - 45 0.499805 5 H pz 50 -0.499805 6 H pz - 7 0.413866 1 O px 32 0.413866 4 O px - 16 0.206851 2 H s 21 -0.206851 3 H s - 41 0.206851 5 H s 46 -0.206851 6 H s + 20 0.499686 2 H pz 25 -0.499686 3 H pz + 45 0.499686 5 H pz 50 -0.499686 6 H pz + 7 0.412992 1 O px 32 0.412992 4 O px + 16 0.204792 2 H s 21 -0.204792 3 H s + 41 0.204792 5 H s 46 -0.204792 6 H s - Vector 30 Occ=0.000000D+00 E= 1.533577D+00 Symmetry=a1 - MO Center= 4.7D-15, 3.9D-16, -4.5D-01, r^2= 1.3D+00 + Vector 30 Occ=0.000000D+00 E= 1.529360D+00 Symmetry=a1 + MO Center= -1.3D-15, -1.3D-15, -4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.563198 1 O s 27 0.563198 4 O s - 6 -0.461711 1 O pz 31 -0.461711 4 O pz - 3 -0.417369 1 O s 28 -0.417369 4 O s - 9 0.386217 1 O pz 34 0.386217 4 O pz - 20 -0.320185 2 H pz 25 -0.320185 3 H pz + 2 0.568364 1 O s 27 0.568364 4 O s + 6 -0.465122 1 O pz 31 -0.465122 4 O pz + 3 -0.431486 1 O s 28 -0.431486 4 O s + 9 0.388247 1 O pz 34 0.388247 4 O pz + 20 -0.316318 2 H pz 25 -0.316318 3 H pz - Vector 31 Occ=0.000000D+00 E= 1.648950D+00 Symmetry=b1 - MO Center= -6.1D-15, 1.3D-15, -4.7D-01, r^2= 1.6D+00 + Vector 31 Occ=0.000000D+00 E= 1.637818D+00 Symmetry=b1 + MO Center= 1.2D-15, 1.8D-16, -4.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.526967 2 H px 23 0.526967 3 H px - 43 0.526967 5 H px 48 0.526967 6 H px - 4 0.412623 1 O px 29 0.412623 4 O px - 17 0.290631 2 H s 22 -0.290631 3 H s - 42 0.290631 5 H s 47 -0.290631 6 H s + 18 0.528141 2 H px 23 0.528141 3 H px + 43 0.528141 5 H px 48 0.528141 6 H px + 4 0.408257 1 O px 29 0.408257 4 O px + 17 0.291469 2 H s 22 -0.291469 3 H s + 42 0.291469 5 H s 47 -0.291469 6 H s - Vector 32 Occ=0.000000D+00 E= 1.841103D+00 Symmetry=a2 - MO Center= -3.2D-15, -6.0D-17, -5.5D-01, r^2= 1.5D+00 + Vector 32 Occ=0.000000D+00 E= 1.831813D+00 Symmetry=a2 + MO Center= -1.1D-15, -1.9D-17, -5.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.630393 1 O px 32 -0.630393 4 O px - 20 0.622046 2 H pz 25 -0.622046 3 H pz - 45 -0.622046 5 H pz 50 0.622046 6 H pz - 18 -0.278114 2 H px 23 -0.278114 3 H px - 43 0.278114 5 H px 48 0.278114 6 H px + 7 0.632165 1 O px 32 -0.632165 4 O px + 20 0.624406 2 H pz 25 -0.624406 3 H pz + 45 -0.624406 5 H pz 50 0.624406 6 H pz + 18 -0.272095 2 H px 23 -0.272095 3 H px + 43 0.272095 5 H px 48 0.272095 6 H px - Vector 33 Occ=0.000000D+00 E= 2.003614D+00 Symmetry=a2 - MO Center= 3.0D-14, -1.7D-15, -5.3D-01, r^2= 1.5D+00 + Vector 33 Occ=0.000000D+00 E= 1.996639D+00 Symmetry=a2 + MO Center= -9.7D-16, -1.3D-16, -5.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.568776 2 H px 23 0.568776 3 H px - 43 -0.568776 5 H px 48 -0.568776 6 H px - 17 0.343685 2 H s 19 0.342660 2 H py - 22 -0.343685 3 H s 24 -0.342660 3 H py - 42 -0.343685 5 H s 44 0.342660 5 H py + 18 0.571533 2 H px 23 0.571533 3 H px + 43 -0.571533 5 H px 48 -0.571533 6 H px + 17 0.343322 2 H s 22 -0.343322 3 H s + 42 -0.343322 5 H s 47 0.343322 6 H s + 19 0.339836 2 H py 24 -0.339836 3 H py - Vector 34 Occ=0.000000D+00 E= 2.062803D+00 Symmetry=b2 - MO Center= -3.2D-14, -2.9D-16, -3.5D-01, r^2= 1.7D+00 + Vector 34 Occ=0.000000D+00 E= 2.060109D+00 Symmetry=b2 + MO Center= -1.1D-15, 6.5D-15, -3.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.606532 1 O s 28 -3.606532 4 O s - 8 -1.771396 1 O py 33 -1.771396 4 O py - 2 -0.963234 1 O s 27 0.963234 4 O s - 1 -0.473258 1 O s 26 0.473258 4 O s - 16 -0.383506 2 H s 21 -0.383506 3 H s + 3 3.609955 1 O s 28 -3.609955 4 O s + 8 -1.766445 1 O py 33 -1.766445 4 O py + 2 -0.963313 1 O s 27 0.963313 4 O s + 1 -0.473689 1 O s 26 0.473689 4 O s + 16 -0.385271 2 H s 21 -0.385271 3 H s - Vector 35 Occ=0.000000D+00 E= 2.225064D+00 Symmetry=a1 - MO Center= 1.5D-15, 6.0D-15, -2.8D-02, r^2= 1.3D+00 + Vector 35 Occ=0.000000D+00 E= 2.214553D+00 Symmetry=a1 + MO Center= 4.9D-16, -9.3D-15, -3.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.792847 1 O s 28 1.792847 4 O s - 16 -0.794050 2 H s 21 -0.794050 3 H s - 41 -0.794050 5 H s 46 -0.794050 6 H s - 2 -0.740365 1 O s 27 -0.740365 4 O s - 9 -0.707975 1 O pz 34 -0.707975 4 O pz + 3 1.837656 1 O s 28 1.837656 4 O s + 16 -0.809830 2 H s 21 -0.809830 3 H s + 41 -0.809830 5 H s 46 -0.809830 6 H s + 2 -0.757530 1 O s 27 -0.757530 4 O s + 9 -0.726141 1 O pz 34 -0.726141 4 O pz - Vector 36 Occ=0.000000D+00 E= 2.298457D+00 Symmetry=b1 - MO Center= -6.6D-16, -1.6D-16, 1.2D-02, r^2= 9.4D-01 + Vector 36 Occ=0.000000D+00 E= 2.282333D+00 Symmetry=b1 + MO Center= -3.1D-16, 9.5D-15, 1.1D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.047698 1 O dxy 36 -1.047698 4 O dxy - 19 0.247374 2 H py 24 -0.247374 3 H py - 44 -0.247374 5 H py 49 0.247374 6 H py - 4 0.184315 1 O px 29 0.184315 4 O px - 16 0.140149 2 H s 21 -0.140149 3 H s + 11 1.046850 1 O dxy 36 -1.046850 4 O dxy + 19 0.247937 2 H py 24 -0.247937 3 H py + 44 -0.247937 5 H py 49 0.247937 6 H py + 4 0.188495 1 O px 29 0.188495 4 O px + 16 0.139994 2 H s 21 -0.139994 3 H s - Vector 37 Occ=0.000000D+00 E= 2.339600D+00 Symmetry=b2 - MO Center= 3.1D-15, -3.1D-15, -4.2D-01, r^2= 1.5D+00 + Vector 37 Occ=0.000000D+00 E= 2.332447D+00 Symmetry=b2 + MO Center= -3.1D-14, 1.3D-14, -4.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.547907 1 O s 28 -3.547907 4 O s - 8 -1.277043 1 O py 33 -1.277043 4 O py - 16 -0.933404 2 H s 21 -0.933404 3 H s - 41 0.933404 5 H s 46 0.933404 6 H s - 19 0.646368 2 H py 24 0.646368 3 H py + 3 3.554286 1 O s 28 -3.554286 4 O s + 8 -1.278803 1 O py 33 -1.278803 4 O py + 16 -0.933861 2 H s 21 -0.933861 3 H s + 41 0.933861 5 H s 46 0.933861 6 H s + 19 0.645469 2 H py 24 0.645469 3 H py - Vector 38 Occ=0.000000D+00 E= 2.361414D+00 Symmetry=a2 - MO Center= -5.8D-16, -3.1D-16, -5.1D-01, r^2= 1.5D+00 + Vector 38 Occ=0.000000D+00 E= 2.353717D+00 Symmetry=a2 + MO Center= 2.8D-14, -9.7D-15, -5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.925901 2 H py 24 -0.925901 3 H py - 44 0.925901 5 H py 49 -0.925901 6 H py - 16 -0.599790 2 H s 21 0.599790 3 H s - 41 0.599790 5 H s 46 -0.599790 6 H s - 17 -0.391754 2 H s 22 0.391754 3 H s + 19 0.927083 2 H py 24 -0.927083 3 H py + 44 0.927083 5 H py 49 -0.927083 6 H py + 16 -0.598382 2 H s 21 0.598382 3 H s + 41 0.598382 5 H s 46 -0.598382 6 H s + 17 -0.392449 2 H s 22 0.392449 3 H s - Vector 39 Occ=0.000000D+00 E= 2.402804D+00 Symmetry=a1 - MO Center= 2.3D-16, -1.3D-16, -4.2D-02, r^2= 1.1D+00 + Vector 39 Occ=0.000000D+00 E= 2.393590D+00 Symmetry=a1 + MO Center= -4.7D-17, -9.0D-15, -4.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.045922 1 O s 28 1.045922 4 O s - 14 0.744109 1 O dyz 39 -0.744109 4 O dyz - 2 -0.414921 1 O s 27 -0.414921 4 O s - 15 -0.393501 1 O dzz 40 -0.393501 4 O dzz - 9 -0.374074 1 O pz 34 -0.374074 4 O pz + 3 0.957179 1 O s 28 0.957179 4 O s + 14 0.767335 1 O dyz 39 -0.767335 4 O dyz + 2 -0.378700 1 O s 15 -0.379470 1 O dzz + 27 -0.378700 4 O s 40 -0.379470 4 O dzz + 10 0.347781 1 O dxx 35 0.347781 4 O dxx - Vector 40 Occ=0.000000D+00 E= 2.663249D+00 Symmetry=b2 - MO Center= 3.7D-15, 4.3D-14, -8.8D-02, r^2= 1.8D+00 + Vector 40 Occ=0.000000D+00 E= 2.656191D+00 Symmetry=b2 + MO Center= 3.5D-15, 1.6D-14, -9.1D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 6.939873 1 O s 28 -6.939873 4 O s - 8 -2.255433 1 O py 33 -2.255433 4 O py - 9 -1.410673 1 O pz 34 1.410673 4 O pz - 2 -1.254927 1 O s 27 1.254927 4 O s - 1 -0.704349 1 O s 26 0.704349 4 O s + 3 6.912101 1 O s 28 -6.912101 4 O s + 8 -2.236960 1 O py 33 -2.236960 4 O py + 9 -1.414666 1 O pz 34 1.414666 4 O pz + 2 -1.254727 1 O s 27 1.254727 4 O s + 1 -0.703779 1 O s 26 0.703779 4 O s - Vector 41 Occ=0.000000D+00 E= 2.694146D+00 Symmetry=a1 - MO Center= 4.1D-16, -3.9D-14, -1.5D-02, r^2= 1.3D+00 + Vector 41 Occ=0.000000D+00 E= 2.684882D+00 Symmetry=a1 + MO Center= 2.2D-16, -1.4D-15, -1.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.947734 1 O s 28 1.947734 4 O s - 9 -1.037230 1 O pz 34 -1.037230 4 O pz - 2 -0.908237 1 O s 16 -0.908584 2 H s - 21 -0.908584 3 H s 27 -0.908237 4 O s - 41 -0.908584 5 H s 46 -0.908584 6 H s + 3 1.952277 1 O s 28 1.952277 4 O s + 9 -1.038304 1 O pz 34 -1.038304 4 O pz + 2 -0.910145 1 O s 16 -0.908052 2 H s + 21 -0.908052 3 H s 27 -0.910145 4 O s + 41 -0.908052 5 H s 46 -0.908052 6 H s - Vector 42 Occ=0.000000D+00 E= 3.092966D+00 Symmetry=b2 - MO Center= 1.3D-15, 4.4D-17, 3.3D-02, r^2= 1.1D+00 + Vector 42 Occ=0.000000D+00 E= 3.082821D+00 Symmetry=b2 + MO Center= 2.4D-16, -1.1D-15, 3.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.464328 1 O s 28 -2.464328 4 O s - 8 -0.814165 1 O py 33 -0.814165 4 O py - 9 -0.753885 1 O pz 34 0.753885 4 O pz - 10 -0.702704 1 O dxx 35 0.702704 4 O dxx - 15 0.600423 1 O dzz 40 -0.600423 4 O dzz + 3 2.522314 1 O s 28 -2.522314 4 O s + 8 -0.835252 1 O py 33 -0.835252 4 O py + 9 -0.763329 1 O pz 34 0.763329 4 O pz + 10 -0.708080 1 O dxx 35 0.708080 4 O dxx + 15 0.593236 1 O dzz 40 -0.593236 4 O dzz - Vector 43 Occ=0.000000D+00 E= 3.299922D+00 Symmetry=a1 - MO Center= 1.1D-17, -6.2D-16, 1.5D-01, r^2= 9.0D-01 + Vector 43 Occ=0.000000D+00 E= 3.295040D+00 Symmetry=a1 + MO Center= 1.0D-14, -2.3D-15, 1.5D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.651013 1 O dyy 38 0.651013 4 O dyy - 10 -0.532858 1 O dxx 15 -0.534366 1 O dzz - 35 -0.532858 4 O dxx 40 -0.534366 4 O dzz - 8 -0.505635 1 O py 33 0.505635 4 O py - 2 -0.368694 1 O s 27 -0.368694 4 O s + 13 0.649536 1 O dyy 38 0.649536 4 O dyy + 15 -0.541724 1 O dzz 40 -0.541724 4 O dzz + 10 -0.527936 1 O dxx 35 -0.527936 4 O dxx + 8 -0.505640 1 O py 33 0.505640 4 O py + 2 -0.364042 1 O s 27 -0.364042 4 O s - Vector 44 Occ=0.000000D+00 E= 3.311708D+00 Symmetry=b1 - MO Center= -8.7D-17, 1.3D-15, 3.7D-02, r^2= 1.1D+00 + Vector 44 Occ=0.000000D+00 E= 3.296370D+00 Symmetry=b1 + MO Center= -1.1D-14, 5.2D-17, 3.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.530500 1 O dxz 37 1.530500 4 O dxz - 7 -0.634104 1 O px 32 -0.634104 4 O px - 16 -0.517218 2 H s 21 0.517218 3 H s - 41 -0.517218 5 H s 46 0.517218 6 H s - 20 -0.406664 2 H pz 25 0.406664 3 H pz + 12 1.530455 1 O dxz 37 1.530455 4 O dxz + 7 -0.633614 1 O px 32 -0.633614 4 O px + 16 -0.517136 2 H s 21 0.517136 3 H s + 41 -0.517136 5 H s 46 0.517136 6 H s + 20 -0.407053 2 H pz 25 0.407053 3 H pz - Vector 45 Occ=0.000000D+00 E= 3.609479D+00 Symmetry=a2 - MO Center= -2.6D-15, -1.9D-16, 3.9D-02, r^2= 1.0D+00 + Vector 45 Occ=0.000000D+00 E= 3.597805D+00 Symmetry=a2 + MO Center= 5.7D-16, -2.8D-17, 3.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.391019 1 O dxz 37 -1.391019 4 O dxz - 11 -0.878378 1 O dxy 36 -0.878378 4 O dxy - 7 -0.513114 1 O px 32 0.513114 4 O px - 16 -0.438146 2 H s 21 0.438146 3 H s - 41 0.438146 5 H s 46 -0.438146 6 H s + 12 1.402475 1 O dxz 37 -1.402475 4 O dxz + 11 -0.856845 1 O dxy 36 -0.856845 4 O dxy + 7 -0.525757 1 O px 32 0.525757 4 O px + 16 -0.446838 2 H s 21 0.446838 3 H s + 41 0.446838 5 H s 46 -0.446838 6 H s - Vector 46 Occ=0.000000D+00 E= 3.654084D+00 Symmetry=b2 - MO Center= 1.6D-15, 2.3D-16, 1.4D-01, r^2= 9.7D-01 + Vector 46 Occ=0.000000D+00 E= 3.658435D+00 Symmetry=b2 + MO Center= 2.1D-17, -9.2D-16, 1.4D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.734842 1 O dyz 39 1.734842 4 O dyz - 3 0.694082 1 O s 28 -0.694082 4 O s - 8 -0.403106 1 O py 33 -0.403106 4 O py - 9 -0.395056 1 O pz 34 0.395056 4 O pz - 19 0.284951 2 H py 24 0.284951 3 H py + 14 1.735439 1 O dyz 39 1.735439 4 O dyz + 3 0.683065 1 O s 28 -0.683065 4 O s + 8 -0.398421 1 O py 33 -0.398421 4 O py + 9 -0.392919 1 O pz 34 0.392919 4 O pz + 19 0.283468 2 H py 24 0.283468 3 H py - Vector 47 Occ=0.000000D+00 E= 3.713793D+00 Symmetry=a2 - MO Center= -9.6D-16, -1.0D-15, 1.1D-01, r^2= 1.1D+00 + Vector 47 Occ=0.000000D+00 E= 3.701861D+00 Symmetry=a2 + MO Center= 1.6D-16, -3.9D-16, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.524886 1 O dxy 36 1.524886 4 O dxy - 7 -0.914518 1 O px 32 0.914518 4 O px - 12 0.854284 1 O dxz 37 -0.854284 4 O dxz - 16 -0.583457 2 H s 21 0.583457 3 H s - 41 0.583457 5 H s 46 -0.583457 6 H s + 11 1.537185 1 O dxy 36 1.537185 4 O dxy + 7 -0.907752 1 O px 32 0.907752 4 O px + 12 0.834814 1 O dxz 37 -0.834814 4 O dxz + 16 -0.576521 2 H s 21 0.576521 3 H s + 41 0.576521 5 H s 46 -0.576521 6 H s - Vector 48 Occ=0.000000D+00 E= 3.969843D+00 Symmetry=b2 - MO Center= 3.8D-16, 7.8D-16, 1.0D-01, r^2= 1.1D+00 + Vector 48 Occ=0.000000D+00 E= 3.969121D+00 Symmetry=b2 + MO Center= -7.9D-17, 1.6D-15, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.276751 1 O dyy 38 -1.276751 4 O dyy - 9 0.788039 1 O pz 34 -0.788039 4 O pz - 5 -0.726256 1 O py 30 -0.726256 4 O py - 8 -0.676988 1 O py 33 -0.676988 4 O py - 15 -0.574814 1 O dzz 40 0.574814 4 O dzz + 13 1.267603 1 O dyy 38 -1.267603 4 O dyy + 9 0.781712 1 O pz 34 -0.781712 4 O pz + 5 -0.720624 1 O py 30 -0.720624 4 O py + 8 -0.696372 1 O py 33 -0.696372 4 O py + 15 -0.586608 1 O dzz 40 0.586608 4 O dzz - Vector 49 Occ=0.000000D+00 E= 5.295867D+00 Symmetry=a1 - MO Center= -6.1D-17, 2.6D-16, 1.2D-01, r^2= 8.6D-01 + Vector 49 Occ=0.000000D+00 E= 5.287526D+00 Symmetry=a1 + MO Center= 4.7D-17, -9.6D-16, 1.2D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.527197 1 O s 28 1.527197 4 O s - 10 -1.087595 1 O dxx 35 -1.087595 4 O dxx - 2 1.065833 1 O s 27 1.065833 4 O s - 13 -1.056523 1 O dyy 38 -1.056523 4 O dyy - 15 -1.032095 1 O dzz 40 -1.032095 4 O dzz + 3 1.529151 1 O s 28 1.529151 4 O s + 10 -1.086020 1 O dxx 35 -1.086020 4 O dxx + 2 1.066128 1 O s 27 1.066128 4 O s + 13 -1.057503 1 O dyy 38 -1.057503 4 O dyy + 15 -1.032305 1 O dzz 40 -1.032305 4 O dzz - Vector 50 Occ=0.000000D+00 E= 5.864179D+00 Symmetry=b2 - MO Center= -4.4D-16, -3.1D-15, 1.4D-01, r^2= 1.0D+00 + Vector 50 Occ=0.000000D+00 E= 5.862857D+00 Symmetry=b2 + MO Center= 1.6D-16, -2.3D-16, 1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.041699 1 O s 28 -5.041699 4 O s - 13 -1.502897 1 O dyy 38 1.502897 4 O dyy - 8 -1.413217 1 O py 33 -1.413217 4 O py - 10 -1.225550 1 O dxx 35 1.225550 4 O dxx - 15 -1.154732 1 O dzz 40 1.154732 4 O dzz + 3 5.034658 1 O s 28 -5.034658 4 O s + 13 -1.510688 1 O dyy 38 1.510688 4 O dyy + 8 -1.407307 1 O py 33 -1.407307 4 O py + 10 -1.220794 1 O dxx 35 1.220794 4 O dxx + 15 -1.152476 1 O dzz 40 1.152476 4 O dzz center of mass @@ -1724,22 +1680,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -10.000000 -10.000000 20.000000 - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.041235 -0.020617 -0.020617 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 0.145626 0.072813 0.072813 0.000000 - 2 2 0 0 -12.423419 -10.122739 -10.122739 7.822059 + 2 2 0 0 -10.962836 -9.392447 -9.392447 7.822059 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -10.866464 -14.360893 -14.360893 17.855322 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.685584 -8.471616 -8.471616 6.257647 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -11.247502 -14.551412 -14.551412 17.855322 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -11.945293 -9.101470 -9.101470 6.257647 - Parallel integral file used 6 records with 0 large values - - - Task times cpu: 2.9s wall: 2.9s + Task times cpu: 1.9s wall: 1.9s NWChem Input Module @@ -1752,18 +1705,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 72, address 0x7fd6a6706a28: + type of elements: double precision + number of elements: 33554432 + address of client space: 0x7fd6a6706a80 + index for client space: 17569405237845 + total number of bytes: 268435552 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 22 55 - current total bytes 0 0 - maximum total bytes 4582064 22512216 - maximum total K-bytes 4583 22513 - maximum total M-bytes 5 23 + current number of blocks 1 0 + maximum number of blocks 22 58 + current total bytes 268435552 0 + maximum total bytes 270035672 22512232 + maximum total K-bytes 270036 22513 + maximum total M-bytes 271 23 CITATION @@ -1819,4 +1778,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 3.4s wall: 3.6s + Total times cpu: 2.1s wall: 2.1s From cc27dbbc76419cbc9d633f625cb555a89cde2336 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sun, 12 Mar 2023 19:28:21 -0700 Subject: [PATCH 187/392] strip-debug only on linux --- src/libext/libxc/build_libxc.sh | 6 ++++-- src/libext/openblas/build_openblas.sh | 4 +++- src/libext/scalapack/build_scalapa.sh | 4 +++- src/libext/tblite/build_tblite_cmake.sh | 4 +++- 4 files changed, 13 insertions(+), 5 deletions(-) diff --git a/src/libext/libxc/build_libxc.sh b/src/libext/libxc/build_libxc.sh index 2a91936b1b..3381df9c17 100755 --- a/src/libext/libxc/build_libxc.sh +++ b/src/libext/libxc/build_libxc.sh @@ -125,8 +125,10 @@ $CMAKE -DCMAKE_INSTALL_PREFIX=${NWCHEM_TOP}/src/libext/libxc/install -DCMAKE_C_ make -j4 | tee make.log make install -strip --strip-debug ../../install/lib/libxc.a -strip --strip-debug ../../install/lib/libxcf03.a +if [[ $(uname -s) == "Linux" ]]; then + strip --strip-debug ../../install/lib/libxc.a + strip --strip-debug ../../install/lib/libxcf03.a +fi ln -sf ../../install/lib/libxc.a ../../install/lib/libnwc_xc.a ln -sf ../../install/lib/libxcf03.a ../../install/lib/libnwc_xcf03.a diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index 20d8a0eb4e..86b22f1e89 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -235,7 +235,9 @@ if [[ "$?" != "0" ]]; then fi mkdir -p ../../lib -strip --strip-debug libopenblas*-*.a +if [[ $(uname -s) == "Linux" ]]; then + strip --strip-debug libopenblas*-*.a +fi cp libopenblas.a ../../lib/libnwc_openblas.a #make PREFIX=. install if [[ ! -z "${NWCHEM_USE_OPENMP}" ]]; then diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh index 12c9d5aea3..6249acf437 100755 --- a/src/libext/scalapack/build_scalapa.sh +++ b/src/libext/scalapack/build_scalapa.sh @@ -301,7 +301,9 @@ if [[ "$?" != "0" ]]; then exit 1 fi mkdir -p ../../../lib -strip --strip-debug lib/libscalapack.a +if [[ $(uname -s) == "Linux" ]]; then + strip --strip-debug lib/libscalapack.a +fi cp lib/libscalapack.a ../../../lib/libnwc_scalapack.a if [[ "$KNL_SWAP" == "1" ]]; then module swap craype-haswell craype-mic-knl diff --git a/src/libext/tblite/build_tblite_cmake.sh b/src/libext/tblite/build_tblite_cmake.sh index 41a720ab36..d2d8ba714f 100755 --- a/src/libext/tblite/build_tblite_cmake.sh +++ b/src/libext/tblite/build_tblite_cmake.sh @@ -219,5 +219,7 @@ fi $CMAKE --install _build cd .. -strip --strip-debug ../lib/libtblite.a +if [[ $(uname -s) == "Linux" ]]; then + strip --strip-debug ../lib/libtblite.a +fi ln -sf ../lib/libtblite.a ../lib/libnwc_tblite.a From 3d9a6b41adf93f5649cad34efc0665e1518fb5a2 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 15 Mar 2023 19:46:30 -0700 Subject: [PATCH 188/392] missing blas file --- src/property/GNUmakefile | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/property/GNUmakefile b/src/property/GNUmakefile index 9a0611c846..09b46fc4cc 100644 --- a/src/property/GNUmakefile +++ b/src/property/GNUmakefile @@ -90,7 +90,8 @@ USES_BLAS = hnd_elfcon.F wnbofile.F hnd_spinspin.F hnd_mtpole.F hnd_mulken.F \ hnd_elpmap.F hnd_elfmap.F hnd_mtpcon.F giaofock.F hnd_spinspin.F \ aoresponse_driver.F raman.F hnd_efgmap_z4.F hnd_gshift_zora.F \ wshldfile.F int_giao_1ega.F whypfile.F wefgfile.F aoresponse_driver_new.F \ - hnd_elfcon_symm.F wgshiftfile.F hnd_hyperfine_zora.F hnd_eldmap_grid.F + hnd_elfcon_symm.F wgshiftfile.F hnd_hyperfine_zora.F hnd_eldmap_grid.F \ + ibo_localization.F HEADERS = prop.fh atomdata.fh From ae065781a664babd4325c7444f06e8de36418042 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 16 Mar 2023 12:58:22 -0700 Subject: [PATCH 189/392] new url for aocc tarball --- 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 53b4e6849f..75e89ae54c 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -192,7 +192,8 @@ if [[ "$os" == "Linux" ]]; then 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 +# curl -sS -LJO https://developer.amd.com/wordpress/media/files/${aocc_dir}.tar + curl -sS -LJO https://download.amd.com/developer/eula/aocc-compiler/${aocc_dir}.tar tar xf ${aocc_dir}.tar ./${aocc_dir}/install.sh source setenv_AOCC.sh From 94c7f121cf4d36c2a62cd2d27681628c4de39e7e Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 16 Mar 2023 13:06:36 -0700 Subject: [PATCH 190/392] use _FC when set --- src/config/strip_compiler.sh | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/src/config/strip_compiler.sh b/src/config/strip_compiler.sh index d43b1dd3f3..0c4d68e437 100755 --- a/src/config/strip_compiler.sh +++ b/src/config/strip_compiler.sh @@ -1,4 +1,8 @@ #/usr/bin/env bash # ifeq ($(shell basename -- $(FC)| cut -d \- -f 1),nvfortran) -echo $(basename -- $1 | cut -d \- -f 1 | sed 's/[0-9]*//g') +if [[ -z $_FC ]]; then + echo $(basename -- $1 | cut -d \- -f 1 | sed 's/[0-9]*//g') +else + echo $_FC +fi From cdd0dd28cba442447e0b7536698a26c4d0f235ba Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 16 Mar 2023 13:20:05 -0700 Subject: [PATCH 191/392] update --- src/config/strip_compiler.sh | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/src/config/strip_compiler.sh b/src/config/strip_compiler.sh index 0c4d68e437..6378bb601e 100755 --- a/src/config/strip_compiler.sh +++ b/src/config/strip_compiler.sh @@ -1,8 +1,11 @@ #/usr/bin/env bash # ifeq ($(shell basename -- $(FC)| cut -d \- -f 1),nvfortran) -if [[ -z $_FC ]]; then - echo $(basename -- $1 | cut -d \- -f 1 | sed 's/[0-9]*//g') -else +#gcc or gfortran? +if [[ "$1" == *fortran* ]] && [[ ! -z $_FC ]]; then echo $_FC +elif [[ "$1" == *cc* ]] && [[ ! -z $_CC ]]; then + echo $_CC +else + echo $(basename -- $1 | cut -d \- -f 1 | sed 's/[0-9]*//g') fi From 5eac49f4cf76fa53f1a5852dd47c654216cf0ea5 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 16 Mar 2023 13:55:53 -0700 Subject: [PATCH 192/392] use bash shell --- src/config/makefile.h | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index 112ea0db2c..afeaf08ca8 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -419,7 +419,7 @@ BUILDING_PYTHON = $(filter $(NWSUBDIRS),python) # Establish some required defaults which may need overriding # for some machines -SHELL = /bin/sh +SHELL = /bin/bash ARFLAGS = r FDEBUG = -g CDEBUG = -g @@ -1502,7 +1502,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN)) # Linux or Cygwin under Windows running on an x86 using g77 # NICE = nice -n 2 - SHELL := $(NICE) /bin/sh + SHELL := $(NICE) /bin/bash ifeq ($(BLASOPT),) CORE_SUBDIRS_EXTRA += blas From 97a7bf90bdd5837f46167e2f46a24f0da0788e33 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 17 Mar 2023 00:01:54 -0700 Subject: [PATCH 193/392] CXX_FOR_BUILD for cross compilation --- .../simint/libsimint_source/build_simint.sh | 35 ++++++++++++------- 1 file changed, 22 insertions(+), 13 deletions(-) diff --git a/src/NWints/simint/libsimint_source/build_simint.sh b/src/NWints/simint/libsimint_source/build_simint.sh index d518112ba6..b85cf2febb 100755 --- a/src/NWints/simint/libsimint_source/build_simint.sh +++ b/src/NWints/simint/libsimint_source/build_simint.sh @@ -145,18 +145,6 @@ mkdir -p build; cd build if [[ -z "${SIMINT_BUILD_TYPE}" ]]; then SIMINT_BUILD_TYPE=Release fi -$CMAKE -DCMAKE_BUILD_TYPE="${SIMINT_BUILD_TYPE}" ../ -make -j2 -cd .. -#./create.py -g build/generator/ostei -l 6 -p 4 -d 1 simint.l6_p4_d1 -#create.py -g build/generator/ostei -l 4 -p 4 -d 0 -ve 4 -he 4 -vg 5 -hg 5 -#https://www.cc.gatech.edu/~echow/pubs/huang-chow-sc18.pdf -#workaround for PYTHONHOME crazyness -if [[ ! -z "${PYTHONHOME}" ]]; then - export PYTHONHOMESET=${PYTHONHOME} - unset PYTHONHOME - echo 'PYTHONOME unset' -fi if [[ -z "${CXX}" ]]; then #look for c++ if [ -z "$(command -v c++)" ]; then @@ -168,6 +156,21 @@ if [[ -z "${CXX}" ]]; then CXX=c++ fi fi +if [[ -z "${CXX_FOR_BUILD}" ]]; then + CXX_FOR_BUILD=${CXX} +fi +echo CXX_FOR_BUILD $CXX_FOR_BUILD && $CMAKE CXX=$CXX_FOR_BUILD -DCMAKE_CXX_COMPILER=$CXX_FOR_BUILD -DCMAKE_BUILD_TYPE="${SIMINT_BUILD_TYPE}" ../ +make -j2 +cd .. +#./create.py -g build/generator/ostei -l 6 -p 4 -d 1 simint.l6_p4_d1 +#create.py -g build/generator/ostei -l 4 -p 4 -d 0 -ve 4 -he 4 -vg 5 -hg 5 +#https://www.cc.gatech.edu/~echow/pubs/huang-chow-sc18.pdf +#workaround for PYTHONHOME crazyness +if [[ ! -z "${PYTHONHOME}" ]]; then + export PYTHONHOMESET=${PYTHONHOME} + unset PYTHONHOME + echo 'PYTHONOME unset' +fi if [[ -z "${GENERATOR_PROCESSES}" ]]; then GENERATOR_PROCESSES=3 #parallel processing broken for g++-10 and later (at least on macos) @@ -197,13 +200,16 @@ if [[ -z "${FC}" ]]; then fi fi FC_EXTRA=$(${NWCHEM_TOP}/src/config/strip_compiler.sh ${FC}) +echo FC_EXTRA $FC_EXTRA if [[ ${FC_EXTRA} == gfortran || ${FC_EXTRA} == flang || ${FC_EXTRA} == armflang || (${FC} == ftn && ${PE_ENV} == GNU) || (${FC} == ftn && ${PE_ENV} == AOCC) ]] ; then Fortran_FLAGS="-fdefault-integer-8 -cpp" + if [[ ${FC_EXTRA} == gfortran || (${FC} == ftn && ${PE_ENV} == GNU)]]; then GNUMAJOR=$(${FC} -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-) echo GNUMAJOR is $GNUMAJOR if [ $GNUMAJOR -ge 8 ]; then Fortran_FLAGS+=" -std=legacy " fi +fi elif [ ${FC} == xlf ] || [ ${FC} == xlf_r ] || [ ${FC} == xlf90 ]|| [ ${FC} == xlf90_r ]; then Fortran_FLAGS=" -qintsize=8 -qextname -qpreprocess" elif [[ ${FC} == ifort || (${FC} == ftn && ${PE_ENV} == INTEL) ]]; then @@ -222,6 +228,7 @@ elif [ ${FC} == frt ] || [ ${FC} == frtpx ] ; then CC=/opt/FJSVxos/devkit/aarch64/bin/aarch64-linux-gnu-gcc CXX=/opt/FJSVxos/devkit/aarch64/bin/aarch64-linux-gnu-g++ fi +if [[ ! -z ${FFLAGS_FORGA} ]]; then Fortran_FLAGS+=" ${FFLAGS_FORGA}" ; fi echo Fortran_FLAGS equal "$Fortran_FLAGS" FC="${FC}" CC="${CC}" CXX="${CXX}" $CMAKE \ -DCMAKE_BUILD_TYPE="${SIMINT_BUILD_TYPE}" -DSIMINT_VECTOR=${VEC} \ @@ -238,7 +245,9 @@ cd ../.. echo ln -sf simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install simint_install ln -sf simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install simint_install cd simint_install/lib -strip --strip-debug libsimint.a +if [[ $(uname -s) == "Linux" ]]; then + strip --strip-debug libsimint.a +fi ln -sf libsimint.a libnwc_simint.a export SIMINT_HOME=${SRC_HOME}/simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install echo 'SIMINT library built with maximum angular momentum='${SIMINT_MAXAM} From 50f5a323e8fd45781d90af9c37b423839f21b80e Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 17 Mar 2023 11:03:03 -0700 Subject: [PATCH 194/392] strip-debug only on linux --- src/NWints/simint/libsimint_source/build_simint.sh | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/NWints/simint/libsimint_source/build_simint.sh b/src/NWints/simint/libsimint_source/build_simint.sh index b85cf2febb..b6b11e02c7 100755 --- a/src/NWints/simint/libsimint_source/build_simint.sh +++ b/src/NWints/simint/libsimint_source/build_simint.sh @@ -245,9 +245,7 @@ cd ../.. echo ln -sf simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install simint_install ln -sf simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install simint_install cd simint_install/lib -if [[ $(uname -s) == "Linux" ]]; then - strip --strip-debug libsimint.a -fi +strip --strip-debug libsimint.a ln -sf libsimint.a libnwc_simint.a export SIMINT_HOME=${SRC_HOME}/simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install echo 'SIMINT library built with maximum angular momentum='${SIMINT_MAXAM} From c7971bdc488c8a37fe4c2c090f2c497a0f2748f9 Mon Sep 17 00:00:00 2001 From: Niri Govind Date: Thu, 23 Mar 2023 11:34:18 -0700 Subject: [PATCH 195/392] comment out debug prints --- src/nwdft/lr_tddft_grad/tddft_grad_compute_r.F | 4 ++-- 1 file changed, 2 insertions(+), 2 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 1d73a23a62..880b606789 100644 --- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_r.F +++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_r.F @@ -129,7 +129,7 @@ c c pname="tddft_grad_compute_r: " iwhich = 0 ! call to tddft_nga_cont() - write(6,*) ' 0 tda ',tda +c write(6,*) ' 0 tda ',tda c c 1. Do the T contributions c @@ -185,7 +185,7 @@ c fock_xc:triplet here for restricted triplet calculations to work. c call tddft_nga_cont(rtdb,ihdl_geom,ihdl_bfao,g_tuv,g_apbt,g_ambt, +nao,ipol,tol2e,tda,oskel,kfac,lhashf,.false.,nroot,iwhich,lhascd) - write(6,*) ' 2 tda ',tda +c write(6,*) ' 2 tda ',tda c Daniel (2-26-13): Reset fock_xc:triplet here for restricted triplet c calculations to work. if (otriplet) then From d12c2ff0ca5903b769b4e0e49d2b531bb77954f8 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 23 Mar 2023 17:57:45 -0700 Subject: [PATCH 196/392] fix failures for macos gfortran-9 --- travis/build_env.sh | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/travis/build_env.sh b/travis/build_env.sh index 75e89ae54c..e19cdbbab3 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -29,6 +29,13 @@ echo DISTR is "$DISTR" # HOMEBREW_NO_AUTO_UPDATE=1 brew cask uninstall oclint || true # HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" openblas python3 ||true HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" python3 gsed grep automake autoconf ||true + if [[ "$FC" != "gfortran" ]]; then + #install non default gfortran, ie gfortran-9 + #get version + mygccver=$(echo "$FC"|cut -d - -f 2) + echo mygccver is "$mygccver" + HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc@"$mygccver" || true + fi #hack to fix Github actions mpif90 gccver=`brew list --versions gcc| head -1 |cut -c 5-` echo brew gccver is $gccver From 4bca5d045bf7300d04f1cf47ad285f45681a3678 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 24 Mar 2023 19:07:54 -0700 Subject: [PATCH 197/392] bail out when zora is not followed by on/off --- src/NWints/rel/zora_input.F | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/NWints/rel/zora_input.F b/src/NWints/rel/zora_input.F index 2ce2128cad..bb75ae3447 100644 --- a/src/NWints/rel/zora_input.F +++ b/src/NWints/rel/zora_input.F @@ -29,15 +29,16 @@ c Preliminaries do_zora = .false. c c Read input data beyond zora; store in rtdb. - 10 if (inp_a(test)) then + if (inp_a(test)) then if (inp_compare(.false.,'on',test)) then - do_zora = .true. + do_zora = .true. else if (inp_compare(.false.,'off',test)) then do_zora = .false. else call errquit('zora_input: unknown directive',0, UNKNOWN_ERR) endif - goto 10 + else + call errquit('specify ZORA ON or OFF',0, UNKNOWN_ERR) endif c c Put zora parameters in rtdb From 3d6564e389e10eb44ec9707d93ad95bceedc8ec9 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 25 Mar 2023 00:06:16 -0700 Subject: [PATCH 198/392] zora updates --- QA/tests/carbon-frac-so/carbon-frac-so.nw | 2 +- QA/tests/carbon-frac-so/carbon-frac-so.out | 364 +++++---- QA/tests/carbon_fon/carbon_fon.nw | 2 +- QA/tests/carbon_fon/carbon_fon.out | 901 +++++++++++---------- 4 files changed, 679 insertions(+), 590 deletions(-) diff --git a/QA/tests/carbon-frac-so/carbon-frac-so.nw b/QA/tests/carbon-frac-so/carbon-frac-so.nw index 62d2202ad2..740ce20128 100644 --- a/QA/tests/carbon-frac-so/carbon-frac-so.nw +++ b/QA/tests/carbon-frac-so/carbon-frac-so.nw @@ -24,7 +24,7 @@ dft end relativistic - zora + zora on end task sodft energy diff --git a/QA/tests/carbon-frac-so/carbon-frac-so.out b/QA/tests/carbon-frac-so/carbon-frac-so.out index d0ce1bc09c..ea2c87524c 100644 --- a/QA/tests/carbon-frac-so/carbon-frac-so.out +++ b/QA/tests/carbon-frac-so/carbon-frac-so.out @@ -1,4 +1,4 @@ - argument 1 = carbon-frac-so.nw + argument 1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/carbon-frac-so/carbon-frac-so.nw @@ -29,7 +29,7 @@ dft end relativistic - zora + zora on end task sodft energy @@ -43,15 +43,15 @@ task sodft energy - Northwest Computational Chemistry Package (NWChem) 6.3 - ------------------------------------------------------ + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2013 + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -76,20 +76,21 @@ task sodft energy Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Wed Apr 23 12:14:10 2014 + hostname = WD86392 + program = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem + date = Sat Mar 25 00:04:05 2023 - compiled = Tue_Apr_22_14:35:59_2014 - source = /home/niri/nwchem/nwchem-tddft-grad-merge - nwchem branch = Development - nwchem revision = 25498 - ga revision = 10472 - input = carbon-frac-so.nw + compiled = Sat_Mar_25_00:03:14_2023 + source = /Users/edo/nwchem/nwchem-edoapra-master + nwchem branch = 7.2.0 + nwchem revision = bca010ea + ga revision = 5.8.1 + use scalapack = T + input = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/carbon-frac-so/carbon-frac-so.nw prefix = carbon-frac-so. data base = ./carbon-frac-so.db status = startup - nproc = 4 + nproc = 1 time left = -1s @@ -97,10 +98,10 @@ task sodft energy Memory information ------------------ - heap = 4194298 doubles = 32.0 Mbytes - stack = 4194303 doubles = 32.0 Mbytes + heap = 4194300 doubles = 32.0 Mbytes + stack = 4194305 doubles = 32.0 Mbytes global = 8388608 doubles = 64.0 Mbytes (distinct from heap & stack) - total = 16777209 doubles = 128.0 Mbytes + total = 16777213 doubles = 128.0 Mbytes verify = yes hardfail = no @@ -156,9 +157,6 @@ task sodft energy geometry C 0.00000000 0.00000000 0.00000000 - library name resolved from: environment - library file name is: - Summary of "ao basis" -> "" (cartesian) @@ -210,8 +208,6 @@ task sodft energy C 6-31G 5 9 3s2p - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting Summary of "ao basis" -> "ao basis" (cartesian) @@ -234,13 +230,13 @@ task sodft energy Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 9 number of shells: 5 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -267,23 +263,23 @@ task sodft energy Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-10 + Schwarz screening/accCoul: 1.00D-10 Performing spin-orbit DFT (SO-DFT) calculations ----------------------------------------------- @@ -307,7 +303,7 @@ task sodft energy Grid_pts file = ./carbon-frac-so.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 1976 + Max. records in memory = 9 Max. recs in file = 1697378 Wrote atomic ZORA corrections to ./carbon-frac-so.zora_so @@ -327,189 +323,223 @@ task sodft energy HOMO = -0.057689 LUMO = -0.057689 - frac. electrons 5.80000000000000 vs 6 + frac. electrons 5.7999999999999989 vs 6 tr(P*S): 0.5800000E+01 - Time prior to 1st pass: 0.6 + Time prior to 1st pass: 0.2 tr(P*S): 0.5800000E+01 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 4.16 4156442 - Stack Space remaining (MW): 4.19 4193204 + Heap Space remaining (MW): 4.08 4082724 + Stack Space remaining (MW): 4.19 4193244 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -37.6250568339 -3.76D+01 1.79D-02 2.48D-02 0.6 + d= 0,ls=0.0,diis 1 -37.6250568656 -3.76D+01 1.79D-02 2.48D-02 0.2 1.79D-02 2.48D-02 tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 2 -37.6421700430 -1.71D-02 4.24D-03 5.27D-03 0.7 + d= 0,ls=0.5,diis 2 -37.6421700747 -1.71D-02 4.24D-03 5.27D-03 0.2 4.24D-03 5.27D-03 tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 3 -37.6451921975 -3.02D-03 1.45D-03 6.24D-04 0.8 + d= 0,ls=0.5,diis 3 -37.6451922292 -3.02D-03 1.45D-03 6.24D-04 0.2 1.45D-03 6.24D-04 tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 4 -37.6456146342 -4.22D-04 4.74D-04 7.63D-05 0.8 + d= 0,ls=0.5,diis 4 -37.6456146659 -4.22D-04 4.74D-04 7.63D-05 0.2 4.74D-04 7.63D-05 tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 5 -37.6456749242 -6.03D-05 1.72D-04 1.05D-05 0.9 + d= 0,ls=0.5,diis 5 -37.6456749242 -6.03D-05 1.72D-04 1.05D-05 0.2 1.72D-04 1.05D-05 tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 6 -37.6456843334 -9.41D-06 6.51D-05 1.54D-06 0.9 + d= 0,ls=0.5,diis 6 -37.6456843334 -9.41D-06 6.51D-05 1.54D-06 0.3 6.51D-05 1.54D-06 Singularity in Pulay matrix. Error and Fock matrices removed. tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 7 -37.6456858388 -1.51D-06 2.55D-05 2.33D-07 1.0 + d= 0,ls=0.5,diis 7 -37.6456858388 -1.51D-06 2.55D-05 2.33D-07 0.3 2.55D-05 2.33D-07 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 8 -37.6456860838 -2.45D-07 1.02D-05 3.64D-08 1.0 + d= 0,ls=0.5,diis 8 -37.6456860838 -2.45D-07 1.02D-05 3.64D-08 0.3 1.02D-05 3.64D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 9 -37.6456861241 -4.03D-08 4.10D-06 5.82D-09 1.1 + d= 0,ls=0.5,diis 9 -37.6456861241 -4.03D-08 4.10D-06 5.82D-09 0.3 4.10D-06 5.82D-09 + zoraso: enough mem for repl - Total DFT energy = -37.645686130828 - One electron energy = -49.839700217438 - Coulomb energy = 17.152774907349 - Exchange-Corr. energy = -4.958760820740 - Nuclear repulsion energy = 0.000000000000 + Total SO-DFT energy = -37.645686130829 + One electron energy = -49.839700217438 + Coulomb energy = 17.152774907348 + Exchange-Corr. energy = -4.958760820739 + Nuclear repulsion energy = 0.000000000000 - Scaling correction = 0.009027622823 + Scaling correction = 0.009027622823 - Numeric. integr. density = 5.799999590183 + Numeric. integr. density = 5.799999590183 - Total iterative time = 0.5s + Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=1.000000D+00 E=-1.049214D+01 - MO Center= -2.9D-16, -3.0D-16, -2.9D-16, r^2= 2.5D-02 + Vector 1 Occ=1.000000D+00 E=-1.049214D+01 + MO Center= -1.6D-18, -2.0D-18, -1.8D-18, r^2= 2.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 1 -0.943241 0.318301 1 C s + 1 -0.995500 0.000000 1 C s 2 -0.027118 -0.000000 1 C s + + Vector 2 Occ=1.000000D+00 E=-1.049214D+01 + MO Center= -5.2D-38, 5.6D-37, 2.0D-37, r^2= 2.5D-33 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 10 0.995500 0.000405 1 C s 11 0.027118 0.000011 1 C s Vector 3 Occ=1.000000D+00 E=-6.466583D-01 - MO Center= -2.3D-20, -5.4D-21, -1.7D-20, r^2= 3.9D-08 + MO Center= 3.1D-16, -4.4D-17, 4.6D-17, r^2= 8.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -0.566236 0.000000 1 C s 11 -0.508125 0.000000 1 C s - 10 0.232249 0.000000 1 C s + 6 0.566236 0.000000 1 C s 2 0.508125 -0.000000 1 C s + 1 -0.232249 -0.000000 1 C s Vector 4 Occ=1.000000D+00 E=-6.466583D-01 - MO Center= -1.1D-14, -1.1D-14, -1.1D-14, r^2= 8.0D-02 + MO Center= 6.6D-36, -1.9D-35, -3.6D-35, r^2= 6.0D-31 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 6 -0.178855 -0.537247 1 C s 2 -0.160500 -0.482111 1 C s - 1 0.073360 0.220359 1 C s + 15 0.566184 -0.007688 1 C s 11 0.508078 -0.006899 1 C s + 10 -0.232228 0.003153 1 C s Vector 5 Occ=3.000000D-01 E=-2.398775D-01 - MO Center= 3.7D-14, 5.0D-27, 4.3D-17, r^2= 3.3D-01 + MO Center= -1.2D-16, 5.7D-18, -1.3D-17, r^2= 3.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 0.000000 -0.368970 1 C py 3 0.368970 0.000000 1 C px - 14 -0.368970 0.000000 1 C pz 8 0.000000 -0.281079 1 C py - 7 0.281079 0.000000 1 C px 18 -0.281079 0.000000 1 C pz + 3 -0.366227 0.018098 1 C px 4 0.018098 0.366227 1 C py + 14 0.366227 -0.018098 1 C pz 7 -0.278990 0.013787 1 C px + 8 0.013787 0.278990 1 C py 18 0.278990 -0.013787 1 C pz + 12 -0.040960 0.003956 1 C px 13 -0.003956 -0.040960 1 C py + 5 -0.040960 0.003956 1 C pz 16 -0.031203 0.003014 1 C px Vector 6 Occ=3.000000D-01 E=-2.398775D-01 - MO Center= -4.1D-17, 7.6D-27, 1.4D-15, r^2= 1.4D-02 + MO Center= 1.0D-18, -8.8D-19, -8.6D-18, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 13 0.361213 -0.075256 1 C py 12 -0.075256 -0.361213 1 C px - 5 -0.075256 -0.361213 1 C pz 17 0.275170 -0.057330 1 C py - 16 -0.057330 -0.275170 1 C px 9 -0.057330 -0.275170 1 C pz + 12 0.265113 -0.253308 1 C px 13 0.253308 0.265113 1 C py + 5 0.265113 -0.253308 1 C pz 16 0.201962 -0.192968 1 C px + 17 0.192968 0.201962 1 C py 9 0.201962 -0.192968 1 C pz + 14 0.031053 -0.027001 1 C pz 3 -0.031053 0.027001 1 C px + 4 0.027001 0.031053 1 C py 18 0.023656 -0.020570 1 C pz Vector 7 Occ=3.000000D-01 E=-2.396177D-01 - MO Center= 9.4D-15, 4.1D-15, 2.0D-14, r^2= 1.3D-01 + MO Center= -8.4D-17, 1.9D-17, 4.9D-17, r^2= 4.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 13 -0.031668 0.496895 1 C py 17 -0.024169 0.379226 1 C py - 12 -0.290347 -0.084619 1 C px 16 -0.221591 -0.064580 1 C px - 5 -0.206547 0.052951 1 C pz 9 -0.157635 0.040412 1 C pz + 4 0.079557 -0.443348 1 C py 3 -0.351603 -0.013689 1 C px + 8 0.060717 -0.338360 1 C py 7 -0.268341 -0.010447 1 C px + 5 0.206790 -0.002893 1 C pz 9 0.157821 -0.002208 1 C pz + 12 -0.146819 0.016069 1 C px 14 0.091745 0.065868 1 C pz + 16 -0.112051 0.012264 1 C px 18 0.070019 0.050270 1 C pz Vector 8 Occ=3.000000D-01 E=-2.396177D-01 - MO Center= 1.4D-14, 2.9D-16, -3.0D-16, r^2= 1.3D-01 + MO Center= -1.2D-16, -1.3D-17, -7.9D-17, r^2= 4.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 14 -0.520254 0.000000 1 C pz 18 -0.397054 0.000000 1 C pz - 4 -0.004713 0.288255 1 C py 3 -0.231999 0.004713 1 C px - 8 -0.003597 0.219994 1 C py 7 -0.177060 0.003597 1 C px + 14 0.379838 0.042548 1 C pz 3 0.371334 0.002880 1 C px + 18 0.289889 0.032472 1 C pz 7 0.283399 0.002198 1 C px + 12 -0.242869 0.058210 1 C px 5 0.236950 0.001966 1 C pz + 16 -0.185356 0.044425 1 C px 9 0.180839 0.001500 1 C pz + 13 0.060176 0.005919 1 C py 17 0.045926 0.004517 1 C py Vector 9 Occ=3.000000D-01 E=-2.396177D-01 - MO Center= 5.5D-14, -6.4D-15, 3.5D-14, r^2= 4.7D-01 + MO Center= -6.6D-18, -6.8D-18, -4.3D-18, r^2= 4.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 3 0.365939 0.042505 1 C px 4 -0.042505 0.333843 1 C py - 12 -0.288270 -0.045061 1 C px 7 0.279282 0.032440 1 C px - 8 -0.032440 0.254787 1 C py 5 0.235748 -0.059084 1 C pz - 16 -0.220006 -0.034390 1 C px 9 0.179922 -0.045092 1 C pz + 13 -0.297207 -0.363166 1 C py 17 -0.226826 -0.277166 1 C py + 12 0.307984 -0.158171 1 C px 16 0.235051 -0.120715 1 C px + 14 0.135697 0.096573 1 C pz 5 0.055182 -0.139035 1 C pz + 18 0.103563 0.073704 1 C pz 9 0.042114 -0.106111 1 C pz + 4 0.087815 -0.050465 1 C py 3 0.085232 0.008759 1 C px Vector 10 Occ=3.000000D-01 E=-2.396177D-01 - MO Center= -1.7D-14, 5.8D-15, 2.7D-14, r^2= 5.8D-01 + MO Center= -9.1D-19, 4.4D-18, 3.1D-18, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 5 -0.407466 -0.035559 1 C pz 9 -0.310975 -0.027138 1 C pz - 12 0.306022 0.039337 1 C px 3 0.250837 0.087930 1 C px - 4 -0.087930 0.237605 1 C py 16 0.233554 0.030022 1 C px - 7 0.191437 0.067108 1 C px 8 -0.067108 0.181338 1 C py + 5 -0.123483 0.367871 1 C pz 9 -0.094241 0.280757 1 C pz + 14 0.200252 -0.212577 1 C pz 12 0.196647 -0.170711 1 C px + 4 -0.173542 -0.164210 1 C py 18 0.152831 -0.162237 1 C pz + 13 0.197160 -0.073164 1 C py 16 0.150080 -0.130285 1 C px + 8 -0.132446 -0.125324 1 C py 17 0.150471 -0.055839 1 C py Vector 11 Occ=0.000000D+00 E= 9.795197D-01 - MO Center= 5.0D-14, -6.1D-26, -3.5D-13, r^2= 5.9D-01 + MO Center= -2.4D-18, -8.5D-19, -1.3D-16, r^2= 5.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 9 -0.613551 0.174754 1 C pz 17 -0.174754 -0.613551 1 C py - 16 -0.613551 0.174754 1 C px 5 0.569702 -0.162265 1 C pz - 13 0.162265 0.569702 1 C py 12 0.569702 -0.162265 1 C px + 17 -0.293696 -0.572851 1 C py 16 -0.572851 0.293696 1 C px + 9 -0.572851 0.293696 1 C pz 13 0.272706 0.531911 1 C py + 12 0.531911 -0.272706 1 C px 5 0.531911 -0.272706 1 C pz Vector 12 Occ=0.000000D+00 E= 9.795197D-01 - MO Center= -5.1D-13, 1.0D-25, -6.6D-14, r^2= 6.3D-01 + MO Center= -4.5D-15, 3.5D-15, 9.8D-18, r^2= 6.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 8 0.000000 -0.637953 1 C py 18 -0.637953 0.000000 1 C pz - 7 0.637953 0.000000 1 C px 4 0.000000 0.592360 1 C py - 14 0.592360 0.000000 1 C pz 3 -0.592360 0.000000 1 C px + 8 -0.392716 -0.510087 1 C py 7 0.510087 -0.392716 1 C px + 18 -0.510087 0.392716 1 C pz 4 0.364650 0.473633 1 C py + 3 -0.473633 0.364650 1 C px 14 0.473633 -0.364650 1 C pz Vector 13 Occ=0.000000D+00 E= 9.799505D-01 - MO Center= -9.0D-14, -3.7D-14, -1.6D-13, r^2= 1.7D-01 + MO Center= -2.9D-16, 1.3D-16, 2.7D-16, r^2= 6.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.836243 -0.082601 1 C px 12 -0.776863 0.076735 1 C px - 17 0.169668 -0.550342 1 C py 13 -0.157620 0.511263 1 C py - 9 -0.285901 0.252269 1 C pz 5 0.265600 -0.234356 1 C pz - 8 -0.066015 -0.160434 1 C py 7 -0.159654 0.066015 1 C px - 4 0.061328 0.149042 1 C py 3 0.148317 -0.061328 1 C px + 16 -0.806616 -0.002580 1 C px 12 0.749339 0.002397 1 C px + 17 -0.187837 0.673653 1 C py 13 0.174499 -0.625818 1 C py + 9 0.132963 -0.185257 1 C pz 5 -0.123521 0.172102 1 C pz + 7 -0.144024 -0.095714 1 C px 3 0.133797 0.088918 1 C px + 8 0.062678 -0.127206 1 C py 4 -0.058228 0.118173 1 C py Vector 14 Occ=0.000000D+00 E= 9.799505D-01 - MO Center= 7.2D-14, 3.0D-15, -1.3D-13, r^2= 5.6D-01 + MO Center= -5.3D-15, 2.7D-15, 3.3D-16, r^2= 6.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 9 -0.533907 -0.475501 1 C pz 5 0.495995 0.441736 1 C pz - 17 -0.492904 0.197551 1 C py 13 0.457904 -0.183523 1 C py - 8 0.012155 0.469429 1 C py 4 -0.011292 -0.436096 1 C py - 16 0.336356 -0.017403 1 C px 12 -0.312471 0.016167 1 C px - 7 0.288082 -0.012155 1 C px 3 -0.267625 0.011292 1 C px + 7 0.589610 0.522865 1 C px 3 -0.547743 -0.485737 1 C px + 8 -0.300024 0.642604 1 C py 4 0.278719 -0.596974 1 C py + 18 -0.052994 0.222841 1 C pz 14 0.049231 -0.207018 1 C pz + 17 -0.112192 0.157916 1 C py 13 0.104226 -0.146702 1 C py + 16 -0.121761 0.001841 1 C px 9 -0.036155 -0.114033 1 C pz Vector 15 Occ=0.000000D+00 E= 9.799505D-01 - MO Center= -2.6D-13, -5.1D-14, -2.1D-13, r^2= 3.0D-01 + MO Center= -2.1D-15, 2.7D-15, -2.4D-15, r^2= 5.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 8 0.067171 0.756032 1 C py 4 -0.062401 -0.702347 1 C py - 17 0.368809 -0.256182 1 C py 13 -0.342620 0.237991 1 C py - 9 0.271730 0.309020 1 C pz 18 -0.408972 0.000000 1 C pz - 5 -0.252435 -0.287077 1 C pz 14 0.379931 0.000000 1 C pz - 7 0.347061 -0.067171 1 C px 3 -0.322416 0.062401 1 C px + 9 0.354408 0.502198 1 C pz 18 0.366991 -0.478922 1 C pz + 5 -0.329242 -0.466537 1 C pz 14 -0.340932 0.444915 1 C pz + 8 -0.399653 -0.061253 1 C py 17 0.377564 -0.084650 1 C py + 4 0.371274 0.056903 1 C py 13 -0.350754 0.078639 1 C py + 7 0.305739 -0.079269 1 C px 16 -0.269757 -0.124634 1 C px Vector 16 Occ=0.000000D+00 E= 9.799505D-01 - MO Center= -7.0D-13, -3.4D-14, -1.7D-14, r^2= 9.0D-01 + MO Center= -1.2D-15, 1.6D-15, 1.4D-15, r^2= 3.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 18 -0.792841 0.000000 1 C pz 7 -0.767716 0.037494 1 C px - 14 0.736543 0.000000 1 C pz 3 0.713201 -0.034832 1 C px + 18 0.447826 -0.458589 1 C pz 9 -0.277525 -0.554621 1 C pz + 14 -0.416027 0.426026 1 C pz 5 0.257819 0.515238 1 C pz + 17 -0.385396 0.062263 1 C py 8 -0.314053 -0.208746 1 C py + 13 0.358030 -0.057842 1 C py 4 0.291752 0.193923 1 C py + 7 0.239080 -0.144537 1 C px 16 0.215262 0.169225 1 C px + + Vector 17 Occ=0.000000D+00 E= 1.031823D+00 + MO Center= 1.3D-14, -1.1D-14, 4.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 2 -1.650489 -0.000000 1 C s 6 1.618332 0.000000 1 C s + 1 0.074673 0.000000 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.031823D+00 + MO Center= 1.6D-33, -4.5D-33, -6.9D-32, r^2= 1.2D-28 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 11 1.181258 -1.152711 1 C s 15 -1.158244 1.130253 1 C s + 10 -0.053444 0.052152 1 C s alpha - beta orbital overlaps @@ -526,29 +556,12 @@ task sodft energy = 0.7300 (Exact = 0.0000) - Task times cpu: 1.1s wall: 1.9s - - - NWChem Input Module - ------------------- - - + Task times cpu: 0.3s wall: 0.3s Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 1269 1269 3750 2450 787 0 0 256 -number of processes/call 1.30e+00 1.37e+00 1.07e+00 0.00e+00 0.00e+00 -bytes total: 1.36e+06 1.02e+06 5.26e+05 0.00e+00 0.00e+00 2.05e+03 -bytes remote: 4.44e+05 3.42e+05 8.06e+03 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 57680 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -557,43 +570,70 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 19 58 + maximum number of blocks 20 59 current total bytes 0 0 - maximum total bytes 302888 22510360 - maximum total K-bytes 303 22511 + maximum total bytes 892768 22517096 + maximum total K-bytes 893 22518 maximum total M-bytes 1 23 + NWChem Input Module + ------------------- + + + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan , A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, - D. M. A. S mith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, - A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I . Fann, - H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski , T. Clark, D. Clerc, - H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + A. T. Wong, Z. Zhang. - Total times cpu: 1.2s wall: 2.1s + Total times cpu: 0.3s wall: 0.3s diff --git a/QA/tests/carbon_fon/carbon_fon.nw b/QA/tests/carbon_fon/carbon_fon.nw index 18431ccbc4..917364727e 100644 --- a/QA/tests/carbon_fon/carbon_fon.nw +++ b/QA/tests/carbon_fon/carbon_fon.nw @@ -44,7 +44,7 @@ fon partial 6 electrons 1.8 filled 4 end relativistic - zora + zora on end task sodft energy diff --git a/QA/tests/carbon_fon/carbon_fon.out b/QA/tests/carbon_fon/carbon_fon.out index 249100b406..0bcd505800 100644 --- a/QA/tests/carbon_fon/carbon_fon.out +++ b/QA/tests/carbon_fon/carbon_fon.out @@ -1,6 +1,5 @@ - argument 1 = /home/scicons/cascade/apps/nwchem-6.8/QA/tests/carbon_fon/carbon_fon.nw - NWChem w/ OpenMP: maximum threads = 1 - + argument 1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/carbon_fon/carbon_fon.nw + ============================== echo of input deck ============================== @@ -50,7 +49,7 @@ fon partial 6 electrons 1.8 filled 4 end relativistic - zora + zora on end task sodft energy @@ -60,26 +59,26 @@ task sodft energy - - - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ - - + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2017 + + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -95,71 +94,71 @@ task sodft energy Job information --------------- - hostname = g1198 - program = /home/scicons/cascade/apps/nwchem-6.8/bin/LINUX64/nwchem - date = Tue Oct 3 18:48:30 2017 + hostname = WD86392 + program = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem + date = Sat Mar 25 00:04:04 2023 - compiled = Tue_Oct_03_10:04:36_2017 - source = /home/scicons/cascade/apps/nwchem-6.8 - nwchem branch = 6.8 - nwchem revision = 29529 - ga revision = N/A - input = /home/scicons/cascade/apps/nwchem-6.8/QA/tests/carbon_fon/carbon_fon.nw + compiled = Sat_Mar_25_00:03:14_2023 + source = /Users/edo/nwchem/nwchem-edoapra-master + nwchem branch = 7.2.0 + nwchem revision = bca010ea + ga revision = 5.8.1 + use scalapack = T + input = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/carbon_fon/carbon_fon.nw prefix = carbon_fon. - data base = /scratch/carbon_fon.db + data base = ./carbon_fon.db status = startup - nproc = 64 - time left = 168688s + nproc = 1 + time left = -1s Memory information ------------------ - heap = 13107194 doubles = 100.0 Mbytes - stack = 13107199 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428793 doubles = 400.0 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - - 0 permanent = /scratch - 0 scratch = /scratch - - - 0 ppn 16 - - + + 0 permanent = . + 0 scratch = . + + + + NWChem Input Module ------------------- - - + + carbon ------ Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 0.00000000 - + Atomic Mass ----------- - + C 12.000000 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -168,14 +167,14 @@ task sodft energy X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 1 geometry C 0.00000000 0.00000000 0.00000000 - + Summary of "ao basis" -> "" (cartesian) @@ -185,14 +184,14 @@ task sodft energy * 6-31G on all atoms - + NWChem DFT Module ----------------- - - + + carbon - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- C (Carbon) @@ -205,19 +204,19 @@ task sodft energy 1 S 2.92101550E+01 0.232184 1 S 9.28666300E+00 0.467941 1 S 3.16392700E+00 0.362312 - + 2 S 7.86827240E+00 -0.119332 2 S 1.88128850E+00 -0.160854 2 S 5.44249300E-01 1.143456 - + 3 P 7.86827240E+00 0.068999 3 P 1.88128850E+00 0.316424 3 P 5.44249300E-01 0.744308 - + 4 S 1.68714400E-01 1.000000 - + 5 P 1.68714400E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -241,7 +240,7 @@ task sodft energy convergence criterion. tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -253,14 +252,14 @@ task sodft energy Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 9 number of shells: 5 Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PBE0 Method XC Functional @@ -268,7 +267,7 @@ task sodft energy PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -280,7 +279,7 @@ task sodft energy Grid pruning is: on Number of quadrature shells: 100 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -293,9 +292,9 @@ task sodft energy Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters + - Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -304,12 +303,12 @@ task sodft energy XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-09 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -37.66025415 - + Non-variational initial energy ------------------------------ @@ -318,157 +317,155 @@ task sodft energy 2-e energy = 13.156950 HOMO = -0.057689 LUMO = -0.057689 - - Time after variat. SCF: 0.4 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./carbon_fon.movecs + Time after variat. SCF: 0.0 FON applied tr(P*S): 58.000000E-01 - Time prior to 1st pass: 0.4 + Time prior to 1st pass: 0.0 FON applied tr(P*S): 0.5800000E+01 - Grid_pts file = /scratch/carbon_fon.gridpts.00 + Grid_pts file = ./carbon_fon.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 2 Max. recs in file = 15832045 + Max. records in memory = 54 Max. recs in file = 1697378 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.79 6790074 - Stack Space remaining (MW): 13.11 13107020 + Heap Space remaining (MW): 25.55 25549716 + Stack Space remaining (MW): 26.21 26214228 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -37.6025154470 -3.76D+01 3.57D-02 5.00D-02 0.4 + d= 0,ls=0.0,diis 1 -37.6025154302 -3.76D+01 3.57D-02 5.00D-02 0.1 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 2 -37.6195750985 -1.71D-02 9.81D-03 1.05D-02 0.4 + d= 0,ls=0.5,diis 2 -37.6195751256 -1.71D-02 9.81D-03 1.05D-02 0.1 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 3 -37.6228827566 -3.31D-03 2.16D-03 5.88D-04 0.5 + d= 0,ls=0.5,diis 3 -37.6228827617 -3.31D-03 2.16D-03 5.88D-04 0.1 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 4 -37.6230325236 -1.50D-04 1.01D-03 1.06D-04 0.5 + d= 0,ls=0.5,diis 4 -37.6230325239 -1.50D-04 1.01D-03 1.06D-04 0.1 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 5 -37.6230647162 -3.22D-05 3.05D-04 1.01D-05 0.5 + d= 0,ls=0.5,diis 5 -37.6230647162 -3.22D-05 3.05D-04 1.01D-05 0.1 FON applied tr(P*S): 0.5800000E+01 Resetting Diis - d= 0,ls=0.5,diis 6 -37.6230687060 -3.99D-06 1.05D-04 1.30D-06 0.5 + d= 0,ls=0.5,diis 6 -37.6230687060 -3.99D-06 1.05D-04 1.30D-06 0.2 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 7 -37.6230693098 -6.04D-07 4.94D-05 1.74D-07 0.5 + d= 0,ls=0.5,diis 7 -37.6230693098 -6.04D-07 4.94D-05 1.74D-07 0.2 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 8 -37.6230694064 -9.66D-08 1.57D-05 1.33D-08 0.5 + d= 0,ls=0.5,diis 8 -37.6230694064 -9.66D-08 1.57D-05 1.33D-08 0.2 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 9 -37.6230694193 -1.28D-08 5.28D-06 2.47D-09 0.6 + d= 0,ls=0.5,diis 9 -37.6230694193 -1.28D-08 5.28D-06 2.47D-09 0.2 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 10 -37.6230694214 -2.16D-09 2.17D-06 3.53D-10 0.6 + d= 0,ls=0.5,diis 10 -37.6230694214 -2.16D-09 2.17D-06 3.53D-10 0.3 FON applied tr(P*S): 0.5800000E+01 Total DFT energy = -37.623069421744 - One electron energy = -49.815211977544 - Coulomb energy = 17.150423353337 - Exchange-Corr. energy = -4.958280797536 + One electron energy = -49.815211977342 + Coulomb energy = 17.150423353103 + Exchange-Corr. energy = -4.958280797505 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 5.800000001164 - Total iterative time = 0.2s + Total iterative time = 0.3s + - DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.048676D+01 - MO Center= 2.6D-18, 1.8D-18, 1.6D-18, r^2= 2.8D-02 + MO Center= 3.0D-17, -1.6D-17, 1.2D-18, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995426 1 C s 2 0.027493 1 C s - + Vector 2 Occ=2.000000D+00 E=-6.461713D-01 - MO Center= -7.9D-17, -8.2D-19, 1.7D-17, r^2= 8.0D-01 + MO Center= 8.4D-15, 3.1D-16, 2.6D-16, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.566775 1 C s 2 0.507571 1 C s 1 -0.232493 1 C s - + Vector 3 Occ=6.000000D-01 E=-2.397767D-01 - MO Center= 2.6D-17, 3.1D-16, 1.1D-16, r^2= 1.0D+00 + MO Center= -9.2D-15, -4.3D-16, -3.9D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.600286 1 C py 8 0.458052 1 C py - 5 0.212114 1 C pz 9 0.161855 1 C pz - 3 0.050342 1 C px 7 0.038414 1 C px - + 3 0.637401 1 C px 7 0.486373 1 C px + 4 0.029576 1 C py 5 0.026739 1 C pz + Vector 4 Occ=6.000000D-01 E=-2.397767D-01 - MO Center= 9.7D-17, -1.5D-17, 1.9D-17, r^2= 1.0D+00 + MO Center= -2.9D-18, 2.5D-17, 4.1D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.620063 1 C px 7 0.473166 1 C px - 5 0.120205 1 C pz 4 -0.094475 1 C py - 9 0.091728 1 C pz 8 -0.072094 1 C py - + 5 0.543739 1 C pz 9 0.414923 1 C pz + 4 0.332774 1 C py 8 0.253938 1 C py + 3 -0.038251 1 C px 7 -0.029189 1 C px + Vector 5 Occ=6.000000D-01 E=-2.397767D-01 - MO Center= 2.5D-17, 3.4D-17, -1.0D-16, r^2= 1.0D+00 + MO Center= -2.6D-18, 1.2D-16, -7.6D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.590266 1 C pz 9 0.450428 1 C pz - 4 -0.196467 1 C py 8 -0.149922 1 C py - 3 -0.144363 1 C px 7 -0.110163 1 C px - + 4 0.544279 1 C py 8 0.415336 1 C py + 5 -0.333897 1 C pz 9 -0.254794 1 C pz + Vector 6 Occ=0.000000D+00 E= 4.798802D-01 - MO Center= -1.6D-16, -4.6D-17, 1.7D-16, r^2= 1.9D+00 + MO Center= 8.7D-17, -1.3D-15, -5.9D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.794649 1 C pz 7 -0.751164 1 C px - 5 -0.738196 1 C pz 3 0.697800 1 C px - 8 -0.217798 1 C py 4 0.202326 1 C py - + 8 -1.017854 1 C py 4 0.945545 1 C py + 9 -0.450279 1 C pz 5 0.418290 1 C pz + 7 0.066118 1 C px 3 -0.061421 1 C px + Vector 7 Occ=0.000000D+00 E= 4.798802D-01 - MO Center= -3.8D-15, 1.4D-15, -3.2D-15, r^2= 1.9D+00 + MO Center= -1.6D-16, -3.3D-15, 7.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.819255 1 C px 3 0.761054 1 C px - 9 -0.688877 1 C pz 5 0.639938 1 C pz - 8 0.312123 1 C py 4 -0.289949 1 C py - + 9 -1.018931 1 C pz 5 0.946544 1 C pz + 8 0.452169 1 C py 4 -0.420046 1 C py + Vector 8 Occ=0.000000D+00 E= 4.798802D-01 - MO Center= 4.2D-17, 5.1D-16, 1.8D-16, r^2= 1.9D+00 + MO Center= 1.2D-13, 5.5D-15, 5.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.048000 1 C py 4 0.973536 1 C py - 9 -0.370316 1 C pz 5 0.344004 1 C pz - 7 -0.087888 1 C px 3 0.081644 1 C px - + 7 -1.112797 1 C px 3 1.033729 1 C px + 8 -0.051634 1 C py 4 0.047966 1 C py + 9 -0.046682 1 C pz 5 0.043365 1 C pz + Vector 9 Occ=0.000000D+00 E= 5.320112D-01 - MO Center= 3.8D-15, -2.0D-15, 2.8D-15, r^2= 1.8D+00 + MO Center= -1.2D-13, -9.4D-16, -1.2D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.650653 1 C s 6 -1.618143 1 C s 1 -0.074894 1 C s - - Task times cpu: 0.2s wall: 0.3s - - + + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + carbon - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -479,7 +476,7 @@ task sodft energy Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -491,14 +488,14 @@ task sodft energy Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 9 number of shells: 5 Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PBE0 Method XC Functional @@ -506,7 +503,7 @@ task sodft energy PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -518,7 +515,7 @@ task sodft energy Grid pruning is: on Number of quadrature shells: 100 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -531,9 +528,9 @@ task sodft energy Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters + - Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -542,45 +539,45 @@ task sodft energy XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-09 - movecs_read: failing reading from /scratch/carbon_fon.movecs + movecs_read: failing reading from ./carbon_fon.movecs Duplicating RHF/ROHF vectors for UHF Loading old vectors from job with title : carbon - Time after variat. SCF: 0.6 + Time after variat. SCF: 0.3 FON applied tr(P*S): 29.000000E-01 - Time prior to 1st pass: 0.6 + Time prior to 1st pass: 0.3 FON applied tr(P*S): 0.5800000E+01 - Grid_pts file = /scratch/carbon_fon.gridpts.00 + Grid_pts file = ./carbon_fon.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 2 Max. recs in file = 15832045 + Max. records in memory = 54 Max. recs in file = 1697357 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.79 6790026 - Stack Space remaining (MW): 13.11 13106996 + Heap Space remaining (MW): 25.55 25549692 + Stack Space remaining (MW): 26.21 26214204 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.5,diis 1 -37.6230694217 -3.76D+01 4.50D-07 1.56D-11 0.6 + d= 0,ls=0.5,diis 1 -37.6230694217 -3.76D+01 4.50D-07 1.56D-11 0.4 4.50D-07 1.56D-11 FON applied tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 2 -37.6230694218 -5.62D-11 2.28D-07 2.92D-12 0.7 + d= 0,ls=0.5,diis 2 -37.6230694218 -5.62D-11 2.28D-07 2.92D-12 0.4 2.28D-07 2.92D-12 FON applied tr(P*S): 0.5800000E+01 Total DFT energy = -37.623069421809 - One electron energy = -49.815200462302 - Coulomb energy = 17.150410025440 - Exchange-Corr. energy = -4.958278984946 + One electron energy = -49.815200462261 + Coulomb energy = 17.150410025392 + Exchange-Corr. energy = -4.958278984940 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 5.800000001164 @@ -588,150 +585,146 @@ carbon Total iterative time = 0.1s - + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.048676D+01 - MO Center= -4.9D-21, 1.7D-19, -1.1D-18, r^2= 2.8D-02 + MO Center= 5.0D-18, -7.2D-19, -6.2D-19, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995426 1 C s 2 0.027493 1 C s - + Vector 2 Occ=1.000000D+00 E=-6.461716D-01 - MO Center= -4.1D-17, -2.5D-16, -8.2D-17, r^2= 8.0D-01 + MO Center= 1.4D-15, 3.4D-17, 7.1D-17, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.566774 1 C s 2 0.507571 1 C s 1 -0.232493 1 C s - + Vector 3 Occ=3.000000D-01 E=-2.397771D-01 - MO Center= 1.1D-17, 1.4D-16, 4.8D-17, r^2= 1.0D+00 + MO Center= -1.9D-15, -8.8D-17, -7.9D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.600276 1 C py 8 0.458062 1 C py - 5 0.212111 1 C pz 9 0.161859 1 C pz - 3 0.050341 1 C px 7 0.038414 1 C px - + 3 0.637391 1 C px 7 0.486384 1 C px + 4 0.029575 1 C py 5 0.026739 1 C pz + Vector 4 Occ=3.000000D-01 E=-2.397770D-01 - MO Center= 3.4D-17, 1.3D-17, -4.4D-17, r^2= 1.0D+00 + MO Center= 1.6D-18, -9.7D-18, -2.8D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.492525 1 C pz 3 -0.380896 1 C px - 9 0.375842 1 C pz 7 -0.290659 1 C px - 4 -0.142093 1 C py 8 -0.108430 1 C py - + 5 0.603569 1 C pz 9 0.460579 1 C pz + 4 0.205774 1 C py 8 0.157024 1 C py + 3 -0.034868 1 C px 7 -0.026607 1 C px + Vector 5 Occ=3.000000D-01 E=-2.397770D-01 - MO Center= -7.6D-18, 2.5D-18, -5.2D-18, r^2= 1.0D+00 + MO Center= -1.9D-18, 6.0D-17, -2.1D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.510135 1 C px 7 0.389280 1 C px - 5 0.346817 1 C pz 9 0.264653 1 C pz - 4 -0.165331 1 C py 8 -0.126163 1 C py - + 4 0.603851 1 C py 8 0.460794 1 C py + 5 -0.206987 1 C pz 9 -0.157950 1 C pz + Vector 6 Occ=0.000000D+00 E= 4.798799D-01 - MO Center= -1.1D-16, -1.3D-15, -4.7D-16, r^2= 1.9D+00 + MO Center= 2.2D-14, 1.0D-15, 9.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.047996 1 C py 4 0.973542 1 C py - 9 -0.370314 1 C pz 5 0.344006 1 C pz - 7 -0.087888 1 C px 3 0.081644 1 C px - + 7 -1.112792 1 C px 3 1.033736 1 C px + 8 -0.051634 1 C py 4 0.047966 1 C py + 9 -0.046682 1 C pz 5 0.043366 1 C pz + Vector 7 Occ=0.000000D+00 E= 4.798799D-01 - MO Center= 9.0D-16, -2.0D-16, 3.4D-16, r^2= 1.9D+00 + MO Center= -7.2D-17, 1.7D-15, -2.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.021893 1 C px 3 0.949296 1 C px - 9 -0.386605 1 C pz 5 0.359140 1 C pz - 8 0.222308 1 C py 4 -0.206515 1 C py - + 8 -1.106418 1 C py 4 1.027817 1 C py + 9 0.129932 1 C pz 5 -0.120702 1 C pz + 7 0.045888 1 C px 3 -0.042628 1 C px + Vector 8 Occ=0.000000D+00 E= 4.798799D-01 - MO Center= -4.3D-17, -3.1D-17, 9.7D-17, r^2= 1.9D+00 + MO Center= -2.2D-17, 5.4D-17, 4.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.978036 1 C pz 5 0.908555 1 C pz - 7 0.437219 1 C px 3 -0.406158 1 C px - 8 0.308927 1 C py 4 -0.286981 1 C py - + 9 -1.106385 1 C pz 5 1.027786 1 C pz + 8 -0.127758 1 C py 4 0.118682 1 C py + 7 0.052341 1 C px 3 -0.048623 1 C px + Vector 9 Occ=0.000000D+00 E= 5.320109D-01 - MO Center= -7.6D-16, 1.5D-15, 5.2D-17, r^2= 1.8D+00 + MO Center= -2.2D-14, -2.8D-15, -1.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.650653 1 C s 6 -1.618144 1 C s 1 -0.074894 1 C s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.048676D+01 - MO Center= -5.4D-21, 1.7D-19, -1.1D-18, r^2= 2.8D-02 + MO Center= 5.0D-18, -7.2D-19, -6.2D-19, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995426 1 C s 2 0.027493 1 C s - + Vector 2 Occ=1.000000D+00 E=-6.461716D-01 - MO Center= -4.5D-17, -2.5D-16, -8.4D-17, r^2= 8.0D-01 + MO Center= 1.4D-15, 3.4D-17, 7.1D-17, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.566774 1 C s 2 0.507571 1 C s 1 -0.232493 1 C s - + Vector 3 Occ=3.000000D-01 E=-2.397771D-01 - MO Center= -8.1D-18, -9.7D-17, -3.4D-17, r^2= 1.0D+00 + MO Center= -1.9D-15, -8.8D-17, -7.9D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.600276 1 C py 8 0.458062 1 C py - 5 0.212111 1 C pz 9 0.161859 1 C pz - 3 0.050341 1 C px 7 0.038414 1 C px - + 3 0.637391 1 C px 7 0.486384 1 C px + 4 0.029575 1 C py 5 0.026739 1 C pz + Vector 4 Occ=3.000000D-01 E=-2.397770D-01 - MO Center= 3.5D-17, 1.1D-17, -4.1D-17, r^2= 1.0D+00 + MO Center= 1.6D-18, -9.7D-18, -2.8D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.473249 1 C pz 3 -0.407665 1 C px - 9 0.361132 1 C pz 7 -0.311086 1 C px - 4 -0.133037 1 C py 8 -0.101519 1 C py - + 5 0.603569 1 C pz 9 0.460579 1 C pz + 4 0.205774 1 C py 8 0.157024 1 C py + 3 -0.034868 1 C px 7 -0.026607 1 C px + Vector 5 Occ=3.000000D-01 E=-2.397770D-01 - MO Center= -1.1D-17, 3.9D-18, -8.5D-18, r^2= 1.0D+00 + MO Center= -1.9D-18, 6.0D-17, -2.1D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.489008 1 C px 5 0.372691 1 C pz - 7 0.373158 1 C px 9 0.284398 1 C pz - 4 -0.172702 1 C py 8 -0.131788 1 C py - + 4 0.603851 1 C py 8 0.460794 1 C py + 5 -0.206987 1 C pz 9 -0.157950 1 C pz + Vector 6 Occ=0.000000D+00 E= 4.798799D-01 - MO Center= -1.1D-16, -1.4D-15, -4.8D-16, r^2= 1.9D+00 + MO Center= 2.2D-14, 1.0D-15, 9.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.047996 1 C py 4 0.973542 1 C py - 9 -0.370314 1 C pz 5 0.344006 1 C pz - 7 -0.087888 1 C px 3 0.081644 1 C px - + 7 -1.112792 1 C px 3 1.033736 1 C px + 8 -0.051634 1 C py 4 0.047966 1 C py + 9 -0.046682 1 C pz 5 0.043366 1 C pz + Vector 7 Occ=0.000000D+00 E= 4.798799D-01 - MO Center= 5.5D-16, -7.9D-17, 9.3D-17, r^2= 1.9D+00 + MO Center= -7.2D-17, 1.7D-15, -2.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.088034 1 C px 3 1.010738 1 C px - 9 -0.186201 1 C pz 5 0.172973 1 C pz - 8 0.157041 1 C py 4 -0.145884 1 C py - + 8 -1.106418 1 C py 4 1.027817 1 C py + 9 0.129932 1 C pz 5 -0.120702 1 C pz + 7 0.045888 1 C px 3 -0.042628 1 C px + Vector 8 Occ=0.000000D+00 E= 4.798799D-01 - MO Center= -7.8D-17, -1.2D-16, 3.5D-16, r^2= 1.9D+00 + MO Center= -2.2D-17, 5.4D-17, 4.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.035059 1 C pz 5 0.961527 1 C pz - 8 0.346692 1 C py 4 -0.322062 1 C py - 7 0.227175 1 C px 3 -0.211036 1 C px - + 9 -1.106385 1 C pz 5 1.027786 1 C pz + 8 -0.127758 1 C py 4 0.118682 1 C py + 7 0.052341 1 C px 3 -0.048623 1 C px + Vector 9 Occ=0.000000D+00 E= 5.320109D-01 - MO Center= -3.6D-16, 1.4D-15, 3.6D-17, r^2= 1.8D+00 + MO Center= -2.2D-14, -2.8D-15, -1.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.650653 1 C s 6 -1.618144 1 C s 1 -0.074894 1 C s - + alpha - beta orbital overlaps ----------------------------- @@ -739,29 +732,29 @@ carbon alpha 1 2 3 4 5 6 7 8 9 beta 1 2 3 4 5 6 7 8 9 - overlap 1.000 1.000 1.000 0.999 0.999 1.000 0.980 0.980 1.000 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7300 (Exact = 0.0000) - + Task times cpu: 0.1s wall: 0.1s - - + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + carbon - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -773,10 +766,10 @@ carbon Spin-Orbit DFT -------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -788,14 +781,14 @@ carbon Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 This is a Direct SCF calculation. AO basis - number of functions: 9 number of shells: 5 Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PBE0 Method XC Functional @@ -803,7 +796,7 @@ carbon PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -815,7 +808,7 @@ carbon Grid pruning is: on Number of quadrature shells: 100 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -828,9 +821,9 @@ carbon Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters + - Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -841,184 +834,238 @@ carbon Performing spin-orbit DFT (SO-DFT) calculations ----------------------------------------------- - + + Performing ZORA calculations + ---------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -37.66025415 + tr(P*S): 0.6000000E+01 + + Read atomic ZORA corrections from ./carbon_fon.zora_so + + dft_zora_read_so: failed to open ./carbon_fon.zora_so + Generating atomic ZORA corrections + ---------------------------------- + + + Grid_pts file = ./carbon_fon.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 54 Max. recs in file = 1697357 + + + Wrote atomic ZORA corrections to ./carbon_fon.zora_so + Loading old vectors from job with title : carbon - frac. electrons 5.80000000000000 vs 6 + frac. electrons 5.7999999999999989 vs 6 tr(P*S): 0.5800000E+01 - Time prior to 1st pass: 0.5 - - Grid_pts file = /scratch/carbon_fon.gridpts.00 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 2 Max. recs in file = 15832045 - + Time prior to 1st pass: 0.7 tr(P*S): 0.5800000E+01 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.79 6790154 - Stack Space remaining (MW): 13.11 13106132 + Heap Space remaining (MW): 25.55 25549812 + Stack Space remaining (MW): 26.21 26213340 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.5,diis 1 -37.6230694218 -3.76D+01 7.88D-08 1.00D-12 0.5 - 7.88D-08 1.00D-12 + d= 0,ls=0.5,diis 1 -37.6456853094 -3.76D+01 1.03D-04 1.12D-05 0.7 + 1.03D-04 1.12D-05 tr(P*S): 0.5800000E+01 - d= 0,ls=0.5,diis 2 -37.6230694218 -1.85D-12 3.87D-08 1.86D-13 0.6 - 3.87D-08 1.86D-13 + d= 0,ls=0.5,diis 2 -37.6456861260 -8.17D-07 1.40D-05 4.31D-08 0.7 + 1.40D-05 4.31D-08 + tr(P*S): 0.5800000E+01 + d= 0,ls=0.5,diis 3 -37.6456861473 -2.12D-08 5.09D-06 3.94D-09 0.8 + 5.09D-06 3.94D-09 + tr(P*S): 0.5800000E+01 + d= 0,ls=0.5,diis 4 -37.6456861507 -3.42D-09 1.47D-06 4.22D-10 0.8 + 1.47D-06 4.22D-10 + zoraso: enough mem for repl - Total SO-DFT energy = -37.623069421811 - One electron energy = -49.815198272848 - Coulomb energy = 17.150407500313 - Exchange-Corr. energy = -4.958278649276 + Total SO-DFT energy = -37.645686151185 + One electron energy = -49.839589195612 + Coulomb energy = 17.152645086207 + Exchange-Corr. energy = -4.958742041780 Nuclear repulsion energy = 0.000000000000 + Scaling correction = 0.009027616075 + Numeric. integr. density = 5.800000001164 Total iterative time = 0.2s - + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.048676D+01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + + Vector 1 Occ=1.000000D+00 E=-1.049213D+01 + MO Center= 1.7D-19, -3.3D-18, -2.0D-18, r^2= 2.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 10 -0.995426 0.000000 1 C s 11 -0.027493 0.000000 1 C s - - Vector 2 Occ=1.000000D+00 E=-1.048676D+01 - MO Center= 5.0D-19, -1.8D-19, 8.4D-19, r^2= 2.8D-02 + 1 0.995500 0.000000 1 C s 2 0.027118 -0.000000 1 C s + + Vector 2 Occ=1.000000D+00 E=-1.049213D+01 + MO Center= 3.3D-37, -5.5D-36, 2.1D-36, r^2= 3.8D-31 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 1 -0.995426 0.000000 1 C s 2 -0.027493 0.000000 1 C s - - Vector 3 Occ=1.000000D+00 E=-6.461714D-01 - MO Center= -5.1D-17, 6.8D-17, -3.5D-17, r^2= 8.0D-01 + 10 -0.189238 0.977348 1 C s 11 -0.005155 0.026623 1 C s + + Vector 3 Occ=1.000000D+00 E=-6.466567D-01 + MO Center= 1.0D-35, -1.6D-35, -1.9D-35, r^2= 8.8D-32 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 6 0.566774 0.000000 1 C s 2 0.507572 0.000000 1 C s - 1 -0.232493 0.000000 1 C s - - Vector 4 Occ=1.000000D+00 E=-6.461714D-01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + 15 0.107347 -0.555974 1 C s 11 0.096328 -0.498905 1 C s + 10 -0.044029 0.228037 1 C s + + Vector 4 Occ=1.000000D+00 E=-6.466567D-01 + MO Center= 6.9D-17, 1.6D-16, 6.2D-17, r^2= 8.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 0.566774 0.000000 1 C s 11 0.507572 0.000000 1 C s - 10 -0.232493 0.000000 1 C s - - Vector 5 Occ=3.000000D-01 E=-2.397768D-01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + 6 0.566242 -0.000000 1 C s 2 0.508119 0.000000 1 C s + 1 -0.232249 0.000000 1 C s + + Vector 5 Occ=3.000000D-01 E=-2.398759D-01 + MO Center= -3.8D-19, -3.5D-19, 1.2D-18, r^2= 2.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 13 -0.600274 0.000000 1 C py 17 -0.458064 0.000000 1 C py - 14 -0.212110 0.000000 1 C pz 18 -0.161859 0.000000 1 C pz - 12 -0.050341 0.000000 1 C px 16 -0.038415 0.000000 1 C px - - Vector 6 Occ=3.000000D-01 E=-2.397768D-01 - MO Center= -2.9D-18, -3.4D-17, -1.2D-17, r^2= 1.0D+00 + 12 -0.298662 0.176217 1 C px 13 -0.176217 -0.298661 1 C py + 5 -0.298661 0.176217 1 C pz 16 -0.227551 0.134260 1 C px + 17 -0.134260 -0.227550 1 C py 9 -0.227550 0.134260 1 C pz + 3 0.092344 0.085727 1 C px 14 -0.092343 -0.085727 1 C pz + 4 0.085727 -0.092343 1 C py 7 0.070357 0.065316 1 C px + + Vector 6 Occ=3.000000D-01 E=-2.398759D-01 + MO Center= -1.5D-17, -3.5D-17, -1.4D-17, r^2= 3.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -0.600274 0.000000 1 C py 8 -0.458064 0.000000 1 C py - 5 -0.212110 0.000000 1 C pz 9 -0.161859 0.000000 1 C pz - 3 -0.050341 0.000000 1 C px 7 -0.038415 0.000000 1 C px - - Vector 7 Occ=3.000000D-01 E=-2.397768D-01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + 3 -0.132589 -0.320424 1 C px 4 -0.320423 0.132589 1 C py + 14 0.132589 0.320423 1 C pz 7 -0.101020 -0.244131 1 C px + 8 -0.244131 0.101019 1 C py 18 0.101019 0.244131 1 C pz + 12 -0.125336 0.012937 1 C px 5 -0.125336 0.012937 1 C pz + 13 -0.012937 -0.125336 1 C py 16 -0.095494 0.009857 1 C px + + Vector 7 Occ=3.000000D-01 E=-2.396163D-01 + MO Center= -8.0D-18, -3.3D-18, 2.6D-18, r^2= 3.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 14 -0.523762 0.000000 1 C pz 18 -0.399679 0.000000 1 C pz - 12 0.329766 0.000000 1 C px 16 0.251642 0.000000 1 C px - 13 0.157419 0.000000 1 C py 17 0.120125 0.000000 1 C py - - Vector 8 Occ=3.000000D-01 E=-2.397768D-01 - MO Center= -4.2D-17, 3.8D-18, -8.8D-19, r^2= 1.0D+00 + 3 -0.327095 0.233286 1 C px 12 -0.217708 -0.249498 1 C px + 7 -0.249656 0.178056 1 C px 16 -0.166166 -0.190430 1 C px + 14 -0.178818 0.097712 1 C pz 4 -0.135574 -0.148278 1 C py + 13 -0.125499 0.110833 1 C py 5 0.106875 0.124000 1 C pz + 18 -0.136483 0.074579 1 C pz 8 -0.103477 -0.113174 1 C py + + Vector 8 Occ=3.000000D-01 E=-2.396163D-01 + MO Center= -1.4D-17, -9.3D-18, -1.3D-17, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 3 -0.635844 0.000000 1 C px 7 -0.485208 0.000000 1 C px - 4 0.058085 0.000000 1 C py 8 0.044324 0.000000 1 C py - - Vector 9 Occ=3.000000D-01 E=-2.397768D-01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + 12 0.341640 0.211415 1 C px 3 -0.200940 0.263190 1 C px + 16 0.260757 0.161363 1 C px 7 -0.153368 0.200881 1 C px + 5 -0.184820 -0.085819 1 C pz 13 0.125596 -0.156820 1 C py + 4 -0.132473 -0.102396 1 C py 14 -0.098544 0.130718 1 C pz + 9 -0.141065 -0.065502 1 C pz 17 0.095861 -0.119693 1 C py + + Vector 9 Occ=3.000000D-01 E=-2.396163D-01 + MO Center= 8.6D-18, -6.8D-17, -1.3D-16, r^2= 4.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 12 0.544586 0.000000 1 C px 16 0.415569 0.000000 1 C px - 14 0.297550 0.000000 1 C pz 18 0.227058 0.000000 1 C pz - 13 -0.150811 0.000000 1 C py 17 -0.115083 0.000000 1 C py - - Vector 10 Occ=3.000000D-01 E=-2.397768D-01 - MO Center= -2.5D-18, -1.7D-17, 4.8D-17, r^2= 1.0D+00 + 13 0.018971 -0.397741 1 C py 5 0.396230 0.009235 1 C pz + 17 0.014480 -0.303577 1 C py 9 0.302424 0.007049 1 C pz + 14 -0.056978 0.207855 1 C pz 4 0.209664 0.030627 1 C py + 18 -0.043488 0.158646 1 C pz 8 0.160026 0.023376 1 C py + 3 -0.026350 -0.001809 1 C px + + Vector 10 Occ=3.000000D-01 E=-2.396163D-01 + MO Center= 1.1D-18, -4.6D-17, 2.4D-17, r^2= 5.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 5 -0.602230 0.000000 1 C pz 9 -0.459558 0.000000 1 C pz - 4 0.210121 0.000000 1 C py 8 0.160342 0.000000 1 C py - 3 0.031957 0.000000 1 C px - - Vector 11 Occ=0.000000D+00 E= 9.798801D-01 - MO Center= -2.3D-16, -2.8D-15, -9.8D-16, r^2= 1.9D+00 + 4 -0.397590 -0.021904 1 C py 14 0.031433 -0.395089 1 C pz + 8 -0.303462 -0.016718 1 C py 18 0.023992 -0.301553 1 C pz + 5 0.212601 -0.035369 1 C pz 13 -0.008972 -0.211699 1 C py + 9 0.162268 -0.026996 1 C pz 17 -0.006848 -0.161580 1 C py + 12 -0.000902 0.026397 1 C px + + Vector 11 Occ=0.000000D+00 E= 9.795211D-01 + MO Center= 2.8D-16, -3.1D-16, 2.7D-15, r^2= 6.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 8 -1.047995 0.000000 1 C py 4 0.973544 0.000000 1 C py - 9 -0.370314 0.000000 1 C pz 5 0.344006 0.000000 1 C pz - 7 -0.087888 0.000000 1 C px 3 0.081644 0.000000 1 C px - - Vector 12 Occ=0.000000D+00 E= 9.798801D-01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + 16 0.635542 0.022919 1 C px 9 0.635541 0.022919 1 C pz + 17 -0.022919 0.635541 1 C py 12 -0.590144 -0.021282 1 C px + 5 -0.590143 -0.021282 1 C pz 13 0.021282 -0.590143 1 C py + 7 0.067973 -0.073954 1 C px 8 -0.073954 -0.067973 1 C py + 18 -0.067973 0.073954 1 C pz 3 -0.063117 0.068671 1 C px + + Vector 12 Occ=0.000000D+00 E= 9.795211D-01 + MO Center= -2.1D-16, 9.4D-16, 1.3D-16, r^2= 6.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 1.047995 0.000000 1 C py 13 -0.973544 0.000000 1 C py - 18 0.370314 0.000000 1 C pz 14 -0.344006 0.000000 1 C pz - 16 0.087888 0.000000 1 C px 12 -0.081644 0.000000 1 C px - - Vector 13 Occ=0.000000D+00 E= 9.798801D-01 - MO Center= -5.9D-15, 5.5D-16, -1.7D-16, r^2= 1.9D+00 + 7 -0.141656 0.619978 1 C px 18 0.141656 -0.619977 1 C pz + 8 0.619977 0.141656 1 C py 3 0.131538 -0.575691 1 C px + 14 -0.131537 0.575691 1 C pz 4 -0.575691 -0.131537 1 C py + 16 0.088975 -0.046616 1 C px 17 0.046616 0.088974 1 C py + 9 0.088974 -0.046616 1 C pz 12 -0.082619 0.043286 1 C px + + Vector 13 Occ=0.000000D+00 E= 9.799518D-01 + MO Center= 5.8D-16, -4.0D-16, 1.1D-15, r^2= 3.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 7 -1.109585 0.000000 1 C px 3 1.030759 0.000000 1 C px - 8 0.104503 0.000000 1 C py 4 -0.097079 0.000000 1 C py - 9 -0.032403 0.000000 1 C pz 5 0.030101 0.000000 1 C pz - - Vector 14 Occ=0.000000D+00 E= 9.798801D-01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + 16 -0.816554 0.138631 1 C px 12 0.758587 -0.128790 1 C px + 9 0.409445 -0.087602 1 C pz 17 0.051029 0.407109 1 C py + 5 -0.380379 0.081383 1 C pz 13 -0.047407 -0.378209 1 C py + 7 0.208657 0.311109 1 C px 3 -0.193845 -0.289024 1 C px + 8 -0.142798 0.140637 1 C py 4 0.132661 -0.130653 1 C py + + Vector 14 Occ=0.000000D+00 E= 9.799518D-01 + MO Center= 9.1D-16, 7.3D-16, 2.6D-16, r^2= 5.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -1.110462 0.000000 1 C px 12 1.031573 0.000000 1 C px - 17 0.098820 0.000000 1 C py 13 -0.091800 0.000000 1 C py - - Vector 15 Occ=0.000000D+00 E= 9.798801D-01 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + 7 -0.445681 0.698102 1 C px 3 0.414042 -0.648545 1 C px + 18 -0.240139 0.343005 1 C pz 8 -0.355097 -0.205543 1 C py + 14 0.223091 -0.318656 1 C pz 4 0.329890 0.190951 1 C py + 16 0.205290 0.313341 1 C px 12 -0.190717 -0.291097 1 C px + 17 0.185145 -0.076754 1 C py 13 -0.172002 0.071305 1 C py + + Vector 15 Occ=0.000000D+00 E= 9.799518D-01 + MO Center= -4.1D-17, 9.0D-16, -2.8D-17, r^2= 8.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 18 1.051550 0.000000 1 C pz 14 -0.976847 0.000000 1 C pz - 17 -0.367548 0.000000 1 C py 13 0.341437 0.000000 1 C py - 16 -0.047967 0.000000 1 C px 12 0.044559 0.000000 1 C px - - Vector 16 Occ=0.000000D+00 E= 9.798801D-01 - MO Center= -2.5D-16, -1.4D-15, 4.1D-15, r^2= 1.9D+00 + 18 -0.313134 0.721392 1 C pz 8 0.732783 0.280091 1 C py + 14 0.290905 -0.670181 1 C pz 4 -0.680763 -0.260208 1 C py + 17 -0.068933 0.006503 1 C py 13 0.064040 -0.006041 1 C py + 9 -0.022835 -0.038370 1 C pz 5 0.021214 0.035646 1 C pz + 7 -0.033043 -0.011391 1 C px 16 0.016333 -0.030563 1 C px + + Vector 16 Occ=0.000000D+00 E= 9.799518D-01 + MO Center= -1.9D-16, 1.9D-16, 4.4D-15, r^2= 9.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 9 -1.051174 0.000000 1 C pz 5 0.976497 0.000000 1 C pz - 8 0.365973 0.000000 1 C py 4 -0.339973 0.000000 1 C py - 7 0.065165 0.000000 1 C px 3 -0.060536 0.000000 1 C px - - Vector 17 Occ=0.000000D+00 E= 1.032011D+00 - MO Center= 6.4D-15, 3.6D-15, -2.9D-15, r^2= 1.8D+00 + 9 -0.786331 -0.011959 1 C pz 17 -0.046760 0.783094 1 C py + 5 0.730510 0.011110 1 C pz 13 0.043441 -0.727503 1 C py + 8 -0.034330 0.060129 1 C py 4 0.031893 -0.055861 1 C py + 18 -0.025550 -0.036618 1 C pz 14 0.023736 0.034019 1 C pz + 16 0.003237 -0.034801 1 C px 7 0.034579 -0.002288 1 C px + + Vector 17 Occ=0.000000D+00 E= 1.031824D+00 + MO Center= 3.1D-34, -9.7D-34, 2.2D-35, r^2= 2.1D-28 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 2 -1.650653 0.000000 1 C s 6 1.618144 0.000000 1 C s - 1 0.074894 0.000000 1 C s - - Vector 18 Occ=0.000000D+00 E= 1.032011D+00 - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + 11 -0.267366 1.628691 1 C s 15 0.262156 -1.596956 1 C s + 10 0.012097 -0.073688 1 C s + + Vector 18 Occ=0.000000D+00 E= 1.031824D+00 + MO Center= -1.3D-15, -2.1D-15, -8.6D-15, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 11 -1.650653 0.000000 1 C s 15 1.618144 0.000000 1 C s - 10 0.074894 0.000000 1 C s - + 2 -1.650491 0.000000 1 C s 6 1.618330 -0.000000 1 C s + 1 0.074674 -0.000000 1 C s + alpha - beta orbital overlaps ----------------------------- @@ -1032,77 +1079,79 @@ carbon Expectation value of S2: -------------------------- = 0.7300 (Exact = 0.0000) - - Task times cpu: 0.2s wall: 0.2s - - - NWChem Input Module - ------------------- - - + + Task times cpu: 0.4s wall: 0.4s Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 792 792 1812 760 575 0 0 153 -number of processes/call 3.73e+00 4.84e+00 3.63e+00 0.00e+00 0.00e+00 -bytes total: 6.24e+05 2.39e+05 2.21e+05 0.00e+00 0.00e+00 1.22e+03 -bytes remote: 1.77e+05 7.01e+04 5.83e+04 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 40824 bytes - MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 90, address 0xedc93d8: - type of elements: double precision - number of elements: 6291456 - address of client space: 0xedc9440 - index for client space: 13370009 - total number of bytes: 50331760 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 21 55 - current total bytes 50331760 0 - maximum total bytes 50536800 22510040 - maximum total K-bytes 50537 22511 - maximum total M-bytes 51 23 - - + current number of blocks 0 0 + maximum number of blocks 20 59 + current total bytes 0 0 + maximum total bytes 5317280 22517096 + maximum total K-bytes 5318 22518 + maximum total M-bytes 6 23 + + + NWChem Input Module + ------------------- + + + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + AUTHORS ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, - V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, - M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, - R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, - R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, - J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, @@ -1112,4 +1161,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 0.6s wall: 1.0s + Total times cpu: 0.9s wall: 0.9s From e4fcd943db5e582e31da1eb17401665b96b6606e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= Date: Mon, 10 Apr 2023 04:35:59 -0700 Subject: [PATCH 199/392] freebsd detection of _CPU [ci skip] --- src/config/makefile.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/config/makefile.h b/src/config/makefile.h index afeaf08ca8..e520a5466a 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -2148,6 +2148,7 @@ ifneq ($(TARGET),LINUX) # LDOPTIONS +=-Wl,-rpath=/usr/local/lib/gcc7 LDOPTIONS += $(shell mpif90 -show 2>&1 |cut -d " " -f 2) ARFLAGS = rU + _CPU = $(shell uname -p) endif ifeq ($(_FC),gfortran) From fec099666c5d13ebc4fa6f7e47e9c5d9fc8a0d3d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= Date: Mon, 10 Apr 2023 04:39:52 -0700 Subject: [PATCH 200/392] freebsd make fix --- src/tools/GNUmakefile | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/tools/GNUmakefile b/src/tools/GNUmakefile index b26ad72465..e02e0ce4ec 100644 --- a/src/tools/GNUmakefile +++ b/src/tools/GNUmakefile @@ -678,7 +678,9 @@ ifeq ($(FC),$(findstring $(FC),scorep scorep-wrapper scorep-gfortran scorep-mpif endif ifneq ($(V),1) MAYBE_HOST += -q --enable-silent-rules - MAKE= make V=0 + ifneq ($(GOTFREEBSD),1) + MAKE= make V=0 + endif endif BUILDDIR = build INSTALLDIR = install From 4a9843871259719e385396eacf2542c7b48c42a3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= Date: Mon, 10 Apr 2023 07:11:34 -0700 Subject: [PATCH 201/392] freebsd _CPU detection --- src/config/makefile.h | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index e520a5466a..3a2049ded9 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -1928,10 +1928,15 @@ ifneq ($(TARGET),LINUX) ifeq ($(TARGET),$(findstring $(TARGET),LINUX64 CYGWIN64 CATAMOUNT)) GOTMINGW64=$(shell $(CC) -dM -E - /dev/null |grep MINGW64|cut -c21) + GOTFREEBSD= $(shell uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}') ifeq ($(GOTMINGW64),1) _CPU = x86_64 else - _CPU = $(shell uname -m ) + ifeq ($(GOTFREEBSD),1) + _CPU = $(shell uname -p ) + else + _CPU = $(shell uname -m ) + endif endif # ifeq ($(NWCHEM_TARGET),LINUX64) @@ -2148,7 +2153,6 @@ ifneq ($(TARGET),LINUX) # LDOPTIONS +=-Wl,-rpath=/usr/local/lib/gcc7 LDOPTIONS += $(shell mpif90 -show 2>&1 |cut -d " " -f 2) ARFLAGS = rU - _CPU = $(shell uname -p) endif ifeq ($(_FC),gfortran) From 198c364963b191cdc155eacabd5cc96cf13faaf0 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= Date: Sun, 9 Apr 2023 04:24:57 -0700 Subject: [PATCH 202/392] nvfortran 23.3 [ci skip] --- travis/nwchem.bashrc | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc index dad3c68659..10ec46598a 100644 --- a/travis/nwchem.bashrc +++ b/travis/nwchem.bashrc @@ -42,7 +42,7 @@ fi if [[ "$FC" == "nvfortran" ]]; then nv_major=23 - nv_minor=1 + nv_minor=3 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 133a6b2d5eac4b4ab235fbf08c4fbdce3eed6184 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= Date: Sun, 9 Apr 2023 04:26:03 -0700 Subject: [PATCH 203/392] nvfortran 23.3 --- 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 e19cdbbab3..58a2ba11c3 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -223,7 +223,7 @@ if [[ "$os" == "Linux" ]]; then if [[ "$FC" == "nvfortran" ]]; then sudo apt-get -y install lmod g++ libtinfo5 libncursesw5 lua-posix lua-filesystem lua-lpeg lua-luaossl nv_major=23 - nv_minor=1 + nv_minor=3 nverdot="$nv_major"."$nv_minor" nverdash="$nv_major"-"$nv_minor" arch_dpkg=`dpkg --print-architecture` From 586dae368c6d4f00d8651511d8bab2f0a3d016b9 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 12 Apr 2023 21:23:49 +0800 Subject: [PATCH 204/392] FreeBSD: fix for https://github.com/nwchemgit/nwchem/issues/768 --- src/config/makefile.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/config/makefile.h b/src/config/makefile.h index 3a2049ded9..58a5a52ff6 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -2150,6 +2150,7 @@ ifneq ($(TARGET),LINUX) GOTFREEBSD= $(shell uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}') ifeq ($(GOTFREEBSD),1) DEFINES +=-DMPICH_NO_ATTR_TYPE_TAGS + DEFINES += -DNOIO -DEAFHACK # LDOPTIONS +=-Wl,-rpath=/usr/local/lib/gcc7 LDOPTIONS += $(shell mpif90 -show 2>&1 |cut -d " " -f 2) ARFLAGS = rU From 3b53eb2eda85cd031ba29d52f2f8bbe69b3f97f4 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 9 May 2023 15:51:07 -0700 Subject: [PATCH 205/392] add util_fsync to address zfs issue https://github.com/nwchemgit/nwchem/issues/768 --- src/util/util_file_name.F | 27 +++++++++++++++++++++++++++ 1 file changed, 27 insertions(+) diff --git a/src/util/util_file_name.F b/src/util/util_file_name.F index e803a00b93..bf98f67d80 100644 --- a/src/util/util_file_name.F +++ b/src/util/util_file_name.F @@ -852,6 +852,8 @@ c ierr=eaf_delete(mine) ierr=eaf_open(mine, eaf_rw, fd) ierr = eaf_stat(mine, avail0, fstype) + call util_fsync(mine) + ierr = eaf_stat(mine, avail0, fstype) if(avail0.gt.fiftytb) toolarge=1 else ierr=0 @@ -882,6 +884,7 @@ c nuse_fail=0 if(io_node) then ierr = eaf_stat(mine, avail1, fstype) + call util_fsync(mine) if (ierr .ne. 0) call errquit( U 'util_scratch_avail: eaf_stat',ierr,DISK_ERR) ierr=eaf_delete(mine) @@ -1161,3 +1164,27 @@ c scratch_dir, parallel A cphf_str2(1:inp_strlen(cphf_str2)) return end + subroutine util_fsync(fname) + implicit none + character*(*),intent(in) :: fname +c + integer iunit + integer*4 fd_in +c + interface + function fsync (fd) bind(c,name="fsync") + use iso_c_binding, only: c_int + integer(c_int), value :: fd + integer(c_int) :: fsync + end function fsync + end interface + iunit=10 + open (iunit,file=fname) +c flush(iunit) + fd_in=fnum(iunit) +c Flush and sync + if(fsync(fd_in).ne.0) call + c errquit("Error calling FSYNC",0,0) + + return + end From f90ee29d96d28f5994b0ed6dadd376fe09c4dcf6 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 9 May 2023 18:13:56 -0700 Subject: [PATCH 206/392] fsync code works only with gfortran https://github.com/nwchemgit/nwchem/issues/768 --- src/util/util_file_name.F | 24 +++++++++++++++--------- 1 file changed, 15 insertions(+), 9 deletions(-) diff --git a/src/util/util_file_name.F b/src/util/util_file_name.F index bf98f67d80..c93c307913 100644 --- a/src/util/util_file_name.F +++ b/src/util/util_file_name.F @@ -816,7 +816,7 @@ c character*(nw_max_path_len) mine integer nuse integer avail0,avail1 - integer fd + integer fd,fd_in character*8 fstype integer l1megabyte,i_k,l_k,nuse_fail,nattpt, , availmax @@ -847,13 +847,14 @@ c #else call util_getppn(ppn) io_node=mod(me,ppn).eq.0 + call ga_sync() if(io_node) then call util_file_name('junk',.true.,.true.,mine) ierr=eaf_delete(mine) ierr=eaf_open(mine, eaf_rw, fd) - ierr = eaf_stat(mine, avail0, fstype) call util_fsync(mine) ierr = eaf_stat(mine, avail0, fstype) + write(6,*) ga_nodeid(), 'avail0 ',avail0 if(avail0.gt.fiftytb) toolarge=1 else ierr=0 @@ -883,8 +884,9 @@ c call ga_sync() nuse_fail=0 if(io_node) then - ierr = eaf_stat(mine, avail1, fstype) call util_fsync(mine) + ierr = eaf_stat(mine, avail1, fstype) + write(6,*) ga_nodeid(), 'avail1 ',avail1 if (ierr .ne. 0) call errquit( U 'util_scratch_avail: eaf_stat',ierr,DISK_ERR) ierr=eaf_delete(mine) @@ -1169,7 +1171,9 @@ c scratch_dir, parallel character*(*),intent(in) :: fname c integer iunit - integer*4 fd_in + integer*4 fd_in,code + integer ga_nodeid + external ga_nodeid c interface function fsync (fd) bind(c,name="fsync") @@ -1180,11 +1184,13 @@ c end interface iunit=10 open (iunit,file=fname) -c flush(iunit) + call util_flush(iunit) +#ifdef GFORTRAN fd_in=fnum(iunit) -c Flush and sync - if(fsync(fd_in).ne.0) call - c errquit("Error calling FSYNC",0,0) - +c Flush and sync + code=fsync(fd_in) + if(code.ne.0) call + c errquit("Error calling FSYNC",ga_nodeid(),0) +#endif return end From 8c3fb14891decd128a3794c701331bf65e7d55c3 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 10 May 2023 12:04:22 -0700 Subject: [PATCH 207/392] skip code for flang --- src/config/makefile.h | 2 ++ src/util/util_file_name.F | 2 +- 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index 58a5a52ff6..930d7c55f4 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -3096,9 +3096,11 @@ ifneq ($(TARGET),LINUX) # Jeff: FreeBSD does not link libm automatically with flang ifeq ($(USE_FLANG),1) EXTRA_LIBS += -lm + DEFINES += -DUSE_FLANG endif endif + endif #endof of LINUX64 diff --git a/src/util/util_file_name.F b/src/util/util_file_name.F index c93c307913..0743dedbfc 100644 --- a/src/util/util_file_name.F +++ b/src/util/util_file_name.F @@ -1185,7 +1185,7 @@ c iunit=10 open (iunit,file=fname) call util_flush(iunit) -#ifdef GFORTRAN +#if defined(GFORTRAN) && !defined(USE_FLANG) && !defined(__llvm__) && !defined(___PGLLVM__) fd_in=fnum(iunit) c Flush and sync code=fsync(fd_in) From f56edd69d3be0cb44a8f6138e811c23e62cec078 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 10 May 2023 14:58:40 -0700 Subject: [PATCH 208/392] remove debug write --- src/util/util_file_name.F | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/util/util_file_name.F b/src/util/util_file_name.F index 0743dedbfc..e1271a8d48 100644 --- a/src/util/util_file_name.F +++ b/src/util/util_file_name.F @@ -854,7 +854,7 @@ c ierr=eaf_open(mine, eaf_rw, fd) call util_fsync(mine) ierr = eaf_stat(mine, avail0, fstype) - write(6,*) ga_nodeid(), 'avail0 ',avail0 +c write(6,*) ga_nodeid(), 'avail0 ',avail0 if(avail0.gt.fiftytb) toolarge=1 else ierr=0 @@ -886,7 +886,7 @@ c if(io_node) then call util_fsync(mine) ierr = eaf_stat(mine, avail1, fstype) - write(6,*) ga_nodeid(), 'avail1 ',avail1 +c write(6,*) ga_nodeid(), 'avail1 ',avail1 if (ierr .ne. 0) call errquit( U 'util_scratch_avail: eaf_stat',ierr,DISK_ERR) ierr=eaf_delete(mine) From 3ffb560167a715338a7b8af8927eaf95afc35b36 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 9 May 2023 18:20:47 -0700 Subject: [PATCH 209/392] fix perlmutter parallelization issue https://github.com/nwchemgit/nwchem/issues/775#issuecomment-1539325239 --- src/hessian/analytic/oned_calc.F | 74 +++++++++++++++++++++++++++++--- 1 file changed, 67 insertions(+), 7 deletions(-) diff --git a/src/hessian/analytic/oned_calc.F b/src/hessian/analytic/oned_calc.F index d4498cfe29..e15de9e7bf 100644 --- a/src/hessian/analytic/oned_calc.F +++ b/src/hessian/analytic/oned_calc.F @@ -33,6 +33,9 @@ c logical status double precision qfac c + integer g_lo(3),g_hi(3),icadd + logical oned_getlohi + external oned_getlohi integer nxtask external nxtask cc AJL/Begin/SPIN ECPs @@ -42,14 +45,20 @@ c nproc = ga_nnodes() task_size = 1 ijatom = -1 - next = nxtask(nproc,task_size) +c next = nxtask(nproc,task_size) + call nga_distribution(g_rhs, + . ga_nodeid(), g_lo,g_hi) +c write(6,'(i4,"gadis",i4,3(i6,":",i6,","))') ga_nodeid(),g_rhs, +c . g_lo(1),g_hi(1), +c . g_lo(2),g_hi(2), +c . g_lo(3),g_hi(3) c do 90 iat1 = 1, nat do 80 iat2 = 1, nat c do 80 iat2 = 1, iat1 ijatom = ijatom + 1 - if ( ijatom .eq. next ) then +c if ( ijatom .eq. next ) then status = bas_ce2bfr(basis,iat1,iab1f,iab1l) status = bas_ce2bfr(basis,iat2,iab2f,iab2l) @@ -102,12 +111,26 @@ c write(6,*) 'integral buffer for ',idatom(1), c * idatom(2) c ic = 1 + icadd = 0 do i = 1, 2 do icart1 = 1, 3 lo(1) = (idatom(i)-1) * 3 + icart1 hi(1) = (idatom(i)-1) * 3 + icart1 cedo call nga_acc(g_rhs, lo, hi, Ibuf(ic), ld, 1.0d0) - call nga_put(g_rhs, lo, hi, Ibuf(ic), ld) +c check if I own this patch to do a local nga_put + if(oned_getlohi(g_lo,g_hi,ld, + c if1,if2, + c lo,hi, + c icadd)) then + +c write(6,'(i4,"gaput",i4,"icadd",i4, +c F 3(i6,":",i6,","))') ga_nodeid(),g_rhs, +c . icadd, +c . lo(1),hi(1), +c . lo(2),hi(2), +c . lo(3),hi(3) + call nga_put(g_rhs,lo,hi,Ibuf(ic+icadd),ld) + endif ic = ic + nint enddo enddo @@ -135,7 +158,12 @@ c lo(1) = atx hi(1) = atx ! call nga_acc(g_rhs, lo, hi, Ibuf(ic), ld, 1.0d0) - call nga_put(g_rhs, lo, hi, Ibuf(ic), ld) + if(oned_getlohi(g_lo,g_hi,ld, + c if1,if2, + c lo,hi, + c icadd)) then + call nga_put(g_rhs, lo, hi, Ibuf(ic+icadd), ld) + endif ic = ic + nint enddo endif ! doV and doT @@ -144,12 +172,44 @@ c 70 continue 1010 continue - next = nxtask(nproc,task_size) - endif ! if my task +c next = nxtask(nproc,task_size) +c endif ! if my task 80 continue 90 continue - next = nxtask(-nproc,task_size) +c next = nxtask(-nproc,task_size) + call ga_sync() +c call ga_print(g_rhs) c return end + logical function oned_getlohi(g_lo,g_hi,ld, + c if1,if2, + c lo,hi, + c icadd) + implicit none + integer g_lo(3),g_hi(3),ld(2) ! input + integer if1,if2 ! input + integer lo(3),hi(3) ! input/output + integer icadd ! output + oned_getlohi=.false. + icadd=0 + if((lo(1).ge.g_lo(1)).or.(hi(1).le.g_hi(1)).and. + I (lo(2).ge.g_lo(2)).or.(hi(2).le.g_hi(2)).and. + I (lo(3).ge.g_lo(3)).or.(hi(3).le.g_hi(3))) then + lo(1)=max(g_lo(1),lo(1)) + hi(1)=min(g_hi(1),hi(1)) + lo(2)=max(g_lo(2),lo(2)) + icadd=lo(2)-if2 + hi(2)=min(g_hi(2),hi(2)) + lo(3)=max(g_lo(3),lo(3)) + icadd=icadd+(lo(3)-if1)*ld(2) + hi(3)=min(g_hi(3),hi(3)) + if((hi(1).ge.lo(1)).and. + I (hi(2).ge.lo(2)).and. + I (hi(3).ge.lo(3))) then + oned_getlohi=.true. + endif + endif + return + end From fd778597295f5225fca31e4975e015de16258dd4 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 11 May 2023 13:21:44 -0700 Subject: [PATCH 210/392] change /bin/bash to /usr/bin/env bash --- src/config/makefile.h | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index 930d7c55f4..1f2ff5c472 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -419,7 +419,7 @@ BUILDING_PYTHON = $(filter $(NWSUBDIRS),python) # Establish some required defaults which may need overriding # for some machines -SHELL = /bin/bash +SHELL = /usr/bin/env bash ARFLAGS = r FDEBUG = -g CDEBUG = -g @@ -1502,7 +1502,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN)) # Linux or Cygwin under Windows running on an x86 using g77 # NICE = nice -n 2 - SHELL := $(NICE) /bin/bash + SHELL := $(NICE) /usr/bin/env bash ifeq ($(BLASOPT),) CORE_SUBDIRS_EXTRA += blas From 8747064a5545f20c2352170ef4c63b225db444a7 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 15 Jun 2023 14:06:46 -0700 Subject: [PATCH 211/392] bug fix for poor handling of calc_type https://github.com/nwchemgit/nwchem/issues/796 --- src/property/giao_b1_movecs.F | 3 ++ src/property/giao_b1_movecs_tools.F | 43 +++++++++++++++++++++++++---- 2 files changed, 40 insertions(+), 6 deletions(-) diff --git a/src/property/giao_b1_movecs.F b/src/property/giao_b1_movecs.F index 10732c8af2..a24d64b772 100644 --- a/src/property/giao_b1_movecs.F +++ b/src/property/giao_b1_movecs.F @@ -71,6 +71,7 @@ c ===== added for unrestricted calc ===== END logical dft_CPHF1_read,dft_CPHF1_write character*(*) lbl_cphfaoresp parameter(lbl_cphfaoresp='aoresp_giao_b1') + integer calc_type_save logical cphf2, file_write_ga, file_read_ga, cphf external cphf2, file_write_ga, file_read_ga, cphf @@ -379,8 +380,10 @@ c Done via rtdb, put cphf:skew .false. on rtdb and later remove it. if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call $ errquit('giao_b1: failed to write skew ', 0, RTDB_ERR) if (debug) write (luout,*) 'calling cphf' + call xc_calctype_backup(rtdb,calc_type_save) if (.not.cphf2(rtdb)) call errquit $ ('giao_b1: failure in cphf ',0, RTDB_ERR) + call xc_calctype_restore(rtdb,calc_type_save) if (.not. rtdb_delete(rtdb, 'cphf:skew')) call $ errquit('giao_b1: rtdb_delete failed ', 0, RTDB_ERR) if (debug) write (luout,*) 'cphf done' diff --git a/src/property/giao_b1_movecs_tools.F b/src/property/giao_b1_movecs_tools.F index a8a7bb9d0b..4aff6b3387 100644 --- a/src/property/giao_b1_movecs_tools.F +++ b/src/property/giao_b1_movecs_tools.F @@ -41,6 +41,7 @@ c J. Autschbach and appears on nwchem-devtrunk (date:03-02-12) integer alo(3), ahi(3), & blo(3), bhi(3) logical debug + integer calc_type_save external new_giao_2e,giao_aotomo ndir=3 ! = nr directions (x,y,z) c Remaining term is Perturbed (GIAO) two-electron term times @@ -58,6 +59,7 @@ c AO basis call ga_zero(g_fock) if(use_theory.eq.'dft') then ifld = 4 + call xc_calctype_backup(rtdb,calc_type_save) if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) $ call errquit('giao_b1: rtdb_put failed',0,RTDB_ERR) endif @@ -69,9 +71,10 @@ c AO basis & npol) if(use_theory.eq.'dft') then - ifld = 0 - if (.not. rtdb_put(rtdb, 'fock_xc:calc_type', mt_int, 1, ifld)) - $ call errquit('giao_b1: rtdb_put failed',0,RTDB_ERR) +cold ifld = 0 +cold if (.not. rtdb_put(rtdb, 'fock_xc:calc_type', mt_int, 1, ifld)) +cold $ call errquit('giao_b1: rtdb_put failed',0,RTDB_ERR) + call xc_calctype_restore(rtdb,calc_type_save) if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) $ call errquit('giao_b1: rtdb_put of xc_active failed',0, & RTDB_ERR) @@ -156,6 +159,7 @@ c & clo(3), chi(3) logical debug double precision jfac(12),kfac(12),tol2e + integer calc_type_save external shell_fock_build, & shell_fock_build_cam, & add_fock ! located in hnd_shift_zora.F @@ -196,7 +200,8 @@ c Build "first order fock matrix" if (use_theory.eq.'dft') then if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) $ call errquit('hess_cphf: rtdb_put of xc_active failed',0, - & RTDB_ERR) + & RTDB_ERR) + call xc_calctype_backup(rtdb,calc_type_save) if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) $ call errquit('hess_cphf: rtdb_put of calc_type failed',0, & RTDB_ERR) @@ -252,8 +257,9 @@ c endif & write(*,*) '------- g_fock-nw ---- END' endif ! end-if-debug if(use_theory.eq.'dft') then - if (.not. rtdb_put(rtdb, 'fock_xc:calc_type', mt_int, 1, 0)) - $ call errquit('giaox: rtdb_put failed',0,RTDB_ERR) + call xc_calctype_restore(rtdb,calc_type_save) +cold if (.not. rtdb_put(rtdb, 'fock_xc:calc_type', mt_int, 1, 0)) +cold $ call errquit('giaox: rtdb_put failed',0,RTDB_ERR) endif c Note.- add_fock() is defined in hnd_gshift_zora.F @@ -729,3 +735,28 @@ c alo(2) and ahi(2) will stay as 1 and nclosed(1) for a while return end c $Id$ + subroutine xc_calctype_backup(rtdb,calc_type_save) + implicit none +#include "rtdb.fh" +#include "mafdecls.fh" + integer rtdb + integer calc_type_save + if(.not. rtdb_get(rtdb,'fock_xc:calc_type', MT_INT, 1, + $ calc_type_save)) + $ calc_type_save=0 +cdbg write(6,*) ' $$ backup calc_type_save ',calc_type_save + return + end + subroutine xc_calctype_restore(rtdb,calc_type_save) + implicit none +#include "errquit.fh" +#include "rtdb.fh" +#include "mafdecls.fh" + integer rtdb + integer calc_type_save + if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, + $ calc_type_save)) + $ call errquit('xccalrestore: rtdb_put of calc_type failed',0, + & RTDB_ERR) + return + end From 5a45dbf190f068c3fbce28aabb42a684fcb6b68c Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 19 Jun 2023 22:43:50 -0700 Subject: [PATCH 212/392] fix for bare ecps https://github.com/nwchemgit/nwchem/issues/801 --- src/property/hnd_elfcon.F | 14 ++++++++++---- 1 file changed, 10 insertions(+), 4 deletions(-) diff --git a/src/property/hnd_elfcon.F b/src/property/hnd_elfcon.F index bd7eeaa6e4..273bbb8c5f 100644 --- a/src/property/hnd_elfcon.F +++ b/src/property/hnd_elfcon.F @@ -251,14 +251,18 @@ cc AJL/End if (.not.bas_ce2bfr(basis, iat, bf_lo_i, bf_hi_i)) & call errquit('bas ce2cnr failed',0,BASIS_ERR) nbf_at_i = bf_hi_i - bf_lo_i + 1 +c ctrs with no bfs + if(nbf_at_i.gt.0) then do jat=1,iat - icount=icount+1 - if (icount.eq.next) then if (.not.bas_ce2cnr(basis, jat, sh_lo_j, sh_hi_j)) & call errquit('bas ce2cnr failed',0,BASIS_ERR) if (.not.bas_ce2bfr(basis, jat, bf_lo_j, bf_hi_j)) & call errquit('bas ce2cnr failed',0,BASIS_ERR) nbf_at_j = bf_hi_j - bf_lo_j + 1 +c ctrs with no bfs + if(nbf_at_j.gt.0) then + icount=icount+1 + if (icount.eq.next) then call ga_get(g_dens, bf_lo_i, bf_hi_i, bf_lo_j, & bf_hi_j,dbl_mb(k_p),nbf_at_i) do ishell=sh_lo_i,sh_hi_i @@ -308,8 +312,10 @@ c!DEC$ NOINLINE next = next + 1 endif endif - end do ! jshell - end do ! ishell + endif + end do ! jat + endif + end do ! iat if (do_parallel) next=nxtask(-nproc,task_size) enddo ! i_pass if(doschwarz.and.initschwarz) call schwarz_tidy() From 03aac1b3f96fcc79be8783cd53d61b23cc1ffd5b Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 19 Jun 2023 22:56:24 -0700 Subject: [PATCH 213/392] bare ecps QA test --- QA/doqmtests.mpi | 2 + QA/tests/bare_ecps/bare_ecps.nw | 144 +++ QA/tests/bare_ecps/bare_ecps.out | 1536 ++++++++++++++++++++++++++++++ 3 files changed, 1682 insertions(+) create mode 100644 QA/tests/bare_ecps/bare_ecps.nw create mode 100644 QA/tests/bare_ecps/bare_ecps.out diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 2b72b99bae..3c68f27a32 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -586,6 +586,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np dftd3_c6cn let "myexit+=$?" +./runtests.mpi.unix procs $np bare_ecps +let "myexit+=$?" fi #--- if we only want quick tests get out now! if [[ "$what" == "fast" ]]; then diff --git a/QA/tests/bare_ecps/bare_ecps.nw b/QA/tests/bare_ecps/bare_ecps.nw new file mode 100644 index 0000000000..113da9690e --- /dev/null +++ b/QA/tests/bare_ecps/bare_ecps.nw @@ -0,0 +1,144 @@ +echo +title "bare ecps" +start +geometry units bohr +O1 0.00000000000000 3.97947900462654 -3.93802223588453 +Mg1 0.00000000000000 0.00000000000000 -4.03090456528860 + bq_Mg2_e -3.97947900462655 3.97947900462654 -4.03090456528860 charge 1.0e-20 + bq_Mg2_e 0.00000000000000 7.95895800925309 -4.03090456528860 charge 1.0e-20 + bq_Mg2_e 3.97947900462654 3.97947900462654 -4.03090456528860 charge 1.0e-20 + bq_Mg2_e 0.00000000000000 3.97947900462654 -7.95046828560558 charge 1.0e-20 +end +bq units au + force + -3.97947900462655 3.97947900462654 -4.03090456528860 2.00000000 + 0.00000000000000 7.95895800925309 -4.03090456528860 2.00000000 + 3.97947900462654 3.97947900462654 -4.03090456528860 2.00000000 + 0.00000000000000 3.97947900462654 -7.95046828560558 2.00000000 + -3.97947900462655 0.00000000000000 -3.93802223588453 0.79254700 + 3.97947900462654 0.00000000000000 -3.93802223588453 0.79254700 + 0.00000000000000 0.00000000000000 -7.96451286455993 0.79254700 + 0.00000000000000 -3.97947900462655 -3.93802223588453 0.79254700 + -3.97947900462655 7.95895800925309 -3.93802223588453 0.79254700 + 3.97947900462654 7.95895800925309 -3.93802223588453 0.79254700 + -3.97947900462655 3.97947900462654 -7.96451286455993 0.79254700 + 0.00000000000000 7.95895800925309 -7.96451286455993 0.79254700 + 3.97947900462654 3.97947900462654 -7.96451286455993 0.79254700 + -3.97947900462655 0.00000000000000 -7.95046828560558 2.00000000 + -3.97947900462655 7.95895800925309 -7.95046828560558 2.00000000 + 3.97947900462654 7.95895800925309 -7.95046828560558 2.00000000 + 3.97947900462654 0.00000000000000 -7.95046828560558 2.00000000 + -7.95895800925309 3.97947900462654 -3.93802223588453 0.79254700 + 0.00000000000000 11.93843701387960 -3.93802223588453 0.79254700 + 7.95895800925309 3.97947900462654 -3.93802223588453 0.79254700 + -7.95895800925309 0.00000000000000 -4.03090456528860 2.00000000 + -7.95895800925309 7.95895800925309 -4.03090456528860 2.00000000 + -3.97947900462655 11.93843701387960 -4.03090456528860 2.00000000 + 3.97947900462654 11.93843701387960 -4.03090456528860 2.00000000 + 7.95895800925309 7.95895800925309 -4.03090456528860 2.00000000 + 7.95895800925309 0.00000000000000 -4.03090456528860 2.00000000 + 3.97947900462654 -3.97947900462655 -4.03090456528860 2.00000000 + -3.97947900462655 -3.97947900462655 -4.03090456528860 2.00000000 + -7.95895800925309 3.97947900462654 -7.95046828560558 2.00000000 + 0.00000000000000 11.93843701387960 -7.95046828560558 2.00000000 + 7.95895800925309 3.97947900462654 -7.95046828560558 2.00000000 + 0.00000000000000 -3.97947900462655 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-7.95046828560558 2.00000000 + -7.95895800925309 -3.97947900462655 -7.95046828560558 2.00000000 + -3.97947900462655 0.00000000000000 -4.00859205801551 -2.79254700 + 3.97947900462654 0.00000000000000 -4.00859205801551 -2.79254700 + 0.00000000000000 0.00000000000000 -7.95788506780698 -2.79254700 + 0.00000000000000 -3.97947900462655 -4.00859205801551 -2.79254700 + -3.97947900462655 7.95895800925309 -4.00859205801551 -2.79254700 + 3.97947900462654 7.95895800925309 -4.00859205801551 -2.79254700 + -3.97947900462655 3.97947900462654 -7.95788506780698 -2.79254700 + 0.00000000000000 7.95895800925309 -7.95788506780698 -2.79254700 + 3.97947900462654 3.97947900462654 -7.95788506780698 -2.79254700 + -7.95895800925309 3.97947900462654 -4.00859205801551 -2.79254700 + 0.00000000000000 11.93843701387960 -4.00859205801551 -2.79254700 + 7.95895800925309 3.97947900462654 -4.00859205801551 -2.79254700 + -7.95895800925309 0.00000000000000 -7.95788506780698 -2.79254700 + -7.95895800925309 7.95895800925309 -7.95788506780698 -2.79254700 + -3.97947900462655 11.93843701387960 -7.95788506780698 -2.79254700 + 3.97947900462654 11.93843701387960 -7.95788506780698 -2.79254700 + 7.95895800925309 7.95895800925309 -7.95788506780698 -2.79254700 + 7.95895800925309 0.00000000000000 -7.95788506780698 -2.79254700 + 3.97947900462654 -3.97947900462655 -7.95788506780698 -2.79254700 + -3.97947900462655 -3.97947900462655 -7.95788506780698 -2.79254700 + -7.95895800925309 11.93843701387960 -4.00859205801551 -2.79254700 + 7.95895800925309 11.93843701387960 -4.00859205801551 -2.79254700 + 7.95895800925309 -3.97947900462655 -4.00859205801551 -2.79254700 + -7.95895800925309 -3.97947900462655 -4.00859205801551 -2.79254700 +end + +basis +O1 S + 2266.17678 -0.534318099E-02 + 340.870102 -0.398900392E-01 + 77.3631352 -0.178539120 + 21.4796449 -0.464276850 + 6.65894331 -0.443097452 +O1 S + 0.809759757 1.00000000 +O1 S + 0.2357775 1.00000000 +O1 P + 17.7215043 0.433945732E-01 + 3.86355054 0.230941208 + 1.04809209 0.513753111 +O1 P + 0.2501223 1.00000000 +O1 D + 0.3994913343 1.00000000 +Mg1 S + 2.42571930 0.02676400 + 0.82262500 -0.22388000 +Mg1 S + 0.10774900 0.62046400 +Mg1 P + 0.76904700 -0.03664800 + 0.18867500 0.24314500 +Mg1 P + 0.07510100 0.55478400 +#end +end +ecp + Mg1 nelec 10 + Mg1 ul + 2 1.00000000 0.00000000 + Mg1 s + 2 1.73200000 14.67600000 + Mg1 p + 2 1.11500000 5.17570000 + Mg1 d + 2 1.20300000 -1.81600000 + bq_Mg2_e nelec 0 + bq_Mg2_e ul + 2 1.00000000 0.00000000 + bq_Mg2_e s + 2 1.73200000 14.67600000 + bq_Mg2_e p + 2 1.11500000 5.17570000 + bq_Mg2_e d + 2 1.20300000 -1.81600000 +end + +dft + xc becke88 lyp + maxiter 100 +end +task dft energy gradient diff --git a/QA/tests/bare_ecps/bare_ecps.out b/QA/tests/bare_ecps/bare_ecps.out new file mode 100644 index 0000000000..75cdaa0329 --- /dev/null +++ b/QA/tests/bare_ecps/bare_ecps.out @@ -0,0 +1,1536 @@ + argument 1 = /data/edo/nwchem/nwchem-my-master/QA/tests/bare_ecps/bare_ecps.nw + NWChem w/ OpenMP: maximum threads = 4 + + + +============================== echo of input deck ============================== +echo +title "bare ecps" +start +geometry units bohr +O1 0.00000000000000 3.97947900462654 -3.93802223588453 +Mg1 0.00000000000000 0.00000000000000 -4.03090456528860 + bq_Mg2_e -3.97947900462655 3.97947900462654 -4.03090456528860 charge 1.0e-20 + bq_Mg2_e 0.00000000000000 7.95895800925309 -4.03090456528860 charge 1.0e-20 + bq_Mg2_e 3.97947900462654 3.97947900462654 -4.03090456528860 charge 1.0e-20 + bq_Mg2_e 0.00000000000000 3.97947900462654 -7.95046828560558 charge 1.0e-20 +end +bq units au + force + -3.97947900462655 3.97947900462654 -4.03090456528860 2.00000000 + 0.00000000000000 7.95895800925309 -4.03090456528860 2.00000000 + 3.97947900462654 3.97947900462654 -4.03090456528860 2.00000000 + 0.00000000000000 3.97947900462654 -7.95046828560558 2.00000000 + -3.97947900462655 0.00000000000000 -3.93802223588453 0.79254700 + 3.97947900462654 0.00000000000000 -3.93802223588453 0.79254700 + 0.00000000000000 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14.67600000 + Mg1 p + 2 1.11500000 5.17570000 + Mg1 d + 2 1.20300000 -1.81600000 + bq_Mg2_e nelec 0 + bq_Mg2_e ul + 2 1.00000000 0.00000000 + bq_Mg2_e s + 2 1.73200000 14.67600000 + bq_Mg2_e p + 2 1.11500000 5.17570000 + bq_Mg2_e d + 2 1.20300000 -1.81600000 +end + +dft + xc becke88 lyp + maxiter 100 +end +task dft energy gradient +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = durian + program = /data/edo/nwchem/nwchem-my-master/bin/LINUX64/nwchem + date = Mon Jun 19 22:54:31 2023 + + compiled = Mon_Jun_19_22:54:22_2023 + source = /data/edo/nwchem/nwchem-my-master + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-417-g25082d4df8 + ga revision = 5.8.0 + use scalapack = T + input = /data/edo/nwchem/nwchem-my-master/QA/tests/bare_ecps/bare_ecps.nw + prefix = bare_ecps. + data base = ./bare_ecps.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214398 doubles = 200.0 Mbytes + stack = 26214395 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + bare ecps + --------- + CS symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O1 8.0000 0.13333886 2.38461268 0.00000000 + 2 Mg1 12.0000 -0.08889257 -1.58974179 0.00000000 + 3 bq_Mg2_e 0.0000 0.04050564 2.38763288 -3.97947900 + 4 bq_Mg2_e 0.0000 0.16990385 6.36500755 0.00000000 + 5 bq_Mg2_e 0.0000 0.04050564 2.38763288 3.97947900 + 6 bq_Mg2_e 0.0000 -3.87698543 2.51508286 0.00000000 + + Atomic Mass + ----------- + + O1 15.994910 + Mg1 23.985040 + + + Effective nuclear repulsion energy (a.u.) 24.1171926206 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 6 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 2.10642 + 2 Stretch 1 3 2.10642 + 3 Stretch 1 4 2.10642 + 4 Stretch 1 5 2.10642 + 5 Stretch 1 6 2.12330 + 6 Stretch 2 3 2.97812 + 7 Stretch 2 5 2.97812 + 8 Stretch 2 6 2.95579 + 9 Stretch 3 4 2.97812 + 10 Stretch 3 5 4.21170 + 11 Stretch 3 6 2.95579 + 12 Stretch 4 5 2.97812 + 13 Stretch 4 6 2.95579 + 14 Stretch 5 6 2.95579 + 15 Bend 1 2 3 45.01560 + 16 Bend 1 2 5 45.01560 + 17 Bend 1 2 6 45.90247 + 18 Bend 1 3 2 45.01560 + 19 Bend 1 3 4 45.01560 + 20 Bend 1 3 6 45.90247 + 21 Bend 1 4 3 45.01560 + 22 Bend 1 4 5 45.01560 + 23 Bend 1 4 6 45.90247 + 24 Bend 1 5 2 45.01560 + 25 Bend 1 5 4 45.01560 + 26 Bend 1 5 6 45.90247 + 27 Bend 1 6 2 45.43459 + 28 Bend 1 6 3 45.43459 + 29 Bend 1 6 4 45.43459 + 30 Bend 1 6 5 45.43459 + 31 Bend 2 1 3 89.96880 + 32 Bend 2 1 5 89.96880 + 33 Bend 2 1 6 88.66294 + 34 Bend 2 3 4 90.00000 + 35 Bend 2 3 5 45.00000 + 36 Bend 2 3 6 59.74973 + 37 Bend 2 5 3 45.00000 + 38 Bend 2 5 4 90.00000 + 39 Bend 2 5 6 59.74973 + 40 Bend 2 6 3 60.50054 + 41 Bend 2 6 4 90.86918 + 42 Bend 2 6 5 60.50054 + 43 Bend 3 1 4 89.96880 + 44 Bend 3 1 6 88.66294 + 45 Bend 3 2 5 90.00000 + 46 Bend 3 2 6 59.74973 + 47 Bend 3 4 5 90.00000 + 48 Bend 3 4 6 59.74973 + 49 Bend 3 5 4 45.00000 + 50 Bend 3 5 6 44.56541 + 51 Bend 3 6 4 60.50054 + 52 Bend 3 6 5 90.86918 + 53 Bend 4 1 5 89.96880 + 54 Bend 4 1 6 88.66294 + 55 Bend 4 3 5 45.00000 + 56 Bend 4 3 6 59.74973 + 57 Bend 4 5 6 59.74973 + 58 Bend 4 6 5 60.50054 + 59 Bend 5 1 6 88.66294 + 60 Bend 5 2 6 59.74973 + 61 Bend 5 3 6 44.56541 + 62 Bend 5 4 6 59.74973 + 63 Torsion 1 2 3 4 -1.89054 + 64 Torsion 1 2 3 5 -1.89054 + 65 Torsion 1 2 3 6 -56.21538 + 66 Torsion 1 2 5 3 1.89054 + 67 Torsion 1 2 5 4 1.89054 + 68 Torsion 1 2 5 6 56.21538 + 69 Torsion 1 2 6 3 54.94177 + 70 Torsion 1 2 6 4 0.00000 + 71 Torsion 1 2 6 5 -54.94177 + 72 Torsion 1 3 2 5 1.89054 + 73 Torsion 1 3 2 6 56.21538 + 74 Torsion 1 3 4 5 -1.89054 + 75 Torsion 1 3 4 6 -56.21538 + 76 Torsion 1 3 6 2 -54.94177 + 77 Torsion 1 3 6 4 54.94177 + 78 Torsion 1 3 6 5 0.00000 + 79 Torsion 1 4 3 2 1.89054 + 80 Torsion 1 4 3 5 1.89054 + 81 Torsion 1 4 3 6 56.21538 + 82 Torsion 1 4 5 2 -1.89054 + 83 Torsion 1 4 5 3 -1.89054 + 84 Torsion 1 4 5 6 -56.21538 + 85 Torsion 1 4 6 2 0.00000 + 86 Torsion 1 4 6 3 -54.94177 + 87 Torsion 1 4 6 5 54.94177 + 88 Torsion 1 5 2 3 -1.89054 + 89 Torsion 1 5 2 6 -56.21538 + 90 Torsion 1 5 4 3 1.89054 + 91 Torsion 1 5 4 6 56.21538 + 92 Torsion 1 5 6 2 54.94177 + 93 Torsion 1 5 6 3 0.00000 + 94 Torsion 1 5 6 4 -54.94177 + 95 Torsion 1 6 2 3 -54.94177 + 96 Torsion 1 6 2 5 54.94177 + 97 Torsion 1 6 3 2 54.94177 + 98 Torsion 1 6 3 4 -54.94177 + 99 Torsion 1 6 3 5 0.00000 + 100 Torsion 1 6 4 3 54.94177 + 101 Torsion 1 6 4 5 -54.94177 + 102 Torsion 1 6 5 2 -54.94177 + 103 Torsion 1 6 5 3 0.00000 + 104 Torsion 1 6 5 4 54.94177 + 105 Torsion 2 1 3 4 177.32661 + 106 Torsion 2 1 5 4 -177.32661 + 107 Torsion 2 1 5 6 -88.66330 + 108 Torsion 2 1 3 6 88.66330 + 109 Torsion 2 1 6 3 -90.00000 + 110 Torsion 2 1 6 4 180.00000 + 111 Torsion 2 1 6 5 90.00000 + 112 Torsion 2 3 1 4 -177.32661 + 113 Torsion 2 3 5 4 -180.00000 + 114 Torsion 2 3 5 6 -90.00000 + 115 Torsion 3 2 1 5 177.32661 + 116 Torsion 2 3 1 6 -88.66330 + 117 Torsion 2 3 4 5 0.00000 + 118 Torsion 2 3 4 6 -54.32484 + 119 Torsion 2 3 6 4 109.88355 + 120 Torsion 2 3 6 5 54.94177 + 121 Torsion 2 5 3 4 180.00000 + 122 Torsion 2 5 3 6 90.00000 + 123 Torsion 3 1 2 5 -177.32661 + 124 Torsion 2 5 1 4 177.32661 + 125 Torsion 2 5 1 6 88.66330 + 126 Torsion 2 5 4 3 0.00000 + 127 Torsion 2 5 4 6 54.32484 + 128 Torsion 2 5 6 3 -54.94177 + 129 Torsion 2 5 6 4 -109.88355 + 130 Torsion 2 6 1 3 90.00000 + 131 Torsion 2 6 1 4 180.00000 + 132 Torsion 2 6 1 5 -90.00000 + 133 Torsion 2 6 3 4 -109.88355 + 134 Torsion 2 6 3 5 -54.94177 + 135 Torsion 2 6 4 3 54.94177 + 136 Torsion 2 6 4 5 -54.94177 + 137 Torsion 2 6 5 3 54.94177 + 138 Torsion 2 6 5 4 109.88355 + 139 Torsion 3 1 2 6 -88.66330 + 140 Torsion 3 1 4 5 177.32661 + 141 Torsion 3 1 4 6 88.66330 + 142 Torsion 3 1 6 4 -90.00000 + 143 Torsion 3 1 6 5 -180.00000 + 144 Torsion 3 2 4 5 -180.00000 + 145 Torsion 3 2 4 6 90.00000 + 146 Torsion 3 2 1 6 88.66330 + 147 Torsion 3 2 5 4 0.00000 + 148 Torsion 3 2 5 6 54.32484 + 149 Torsion 3 2 6 4 -54.94177 + 150 Torsion 3 2 6 5 -109.88355 + 151 Torsion 3 4 2 5 180.00000 + 152 Torsion 3 4 2 6 -90.00000 + 153 Torsion 3 4 1 5 -177.32661 + 154 Torsion 3 4 1 6 -88.66330 + 155 Torsion 3 4 5 6 -54.32484 + 156 Torsion 3 4 6 5 109.88355 + 157 Torsion 3 5 2 6 -54.32484 + 158 Torsion 3 5 4 6 54.32484 + 159 Torsion 3 5 6 4 -54.94177 + 160 Torsion 3 6 1 4 90.00000 + 161 Torsion 3 6 1 5 180.00000 + 162 Torsion 3 6 2 5 109.88355 + 163 Torsion 3 6 4 5 -109.88355 + 164 Torsion 3 6 5 4 54.94177 + 165 Torsion 4 1 5 6 88.66330 + 166 Torsion 4 1 3 6 -88.66330 + 167 Torsion 4 1 6 5 -90.00000 + 168 Torsion 4 3 5 6 90.00000 + 169 Torsion 4 3 1 6 88.66330 + 170 Torsion 4 3 2 5 0.00000 + 171 Torsion 4 3 2 6 54.32484 + 172 Torsion 4 3 6 5 -54.94177 + 173 Torsion 4 5 3 6 -90.00000 + 174 Torsion 4 5 1 6 -88.66330 + 175 Torsion 4 5 2 6 -54.32484 + 176 Torsion 4 6 1 5 90.00000 + 177 Torsion 4 6 2 5 54.94177 + 178 Torsion 4 6 3 5 54.94177 + 179 Torsion 5 1 2 6 88.66330 + 180 Torsion 5 1 4 6 -88.66330 + 181 Torsion 5 2 4 6 -90.00000 + 182 Torsion 5 2 1 6 -88.66330 + 183 Torsion 5 2 3 6 -54.32484 + 184 Torsion 5 3 2 6 54.32484 + 185 Torsion 5 3 4 6 -54.32484 + 186 Torsion 5 4 2 6 90.00000 + 187 Torsion 5 4 1 6 88.66330 + 188 Torsion 5 4 3 6 54.32484 + + + XYZ format geometry + ------------------- + 6 + geometry + O1 0.07055989 1.26188278 0.00000000 + Mg1 -0.04703993 -0.84125519 0.00000000 + bq_Mg2_e 0.02143466 1.26348100 -2.10584975 + bq_Mg2_e 0.08990925 3.36821718 0.00000000 + bq_Mg2_e 0.02143466 1.26348100 2.10584975 + bq_Mg2_e -2.05161248 1.33092463 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 Mg1 | 1 O1 | 3.98056 | 3.98056 + 3 bq_Mg2_e | 1 O1 | 3.98056 | 3.98056 + 3 bq_Mg2_e | 2 Mg1 | 5.62783 | 5.62783 + 4 bq_Mg2_e | 1 O1 | 3.98056 | 3.98056 + 4 bq_Mg2_e | 3 bq_Mg2_e | 5.62783 | 5.62783 + 5 bq_Mg2_e | 1 O1 | 3.98056 | 3.98056 + 5 bq_Mg2_e | 2 Mg1 | 5.62783 | 5.62783 + 5 bq_Mg2_e | 3 bq_Mg2_e | 7.95896 | 7.95896 + 5 bq_Mg2_e | 4 bq_Mg2_e | 5.62783 | 5.62783 + 6 bq_Mg2_e | 1 O1 | 4.01245 | 4.01245 + 6 bq_Mg2_e | 2 Mg1 | 5.58563 | 5.58563 + 6 bq_Mg2_e | 3 bq_Mg2_e | 5.58563 | 5.58563 + 6 bq_Mg2_e | 4 bq_Mg2_e | 5.58563 | 5.58563 + 6 bq_Mg2_e | 5 bq_Mg2_e | 5.58563 | 5.58563 + ------------------------------------------------------------------------------ + number of included internuclear distances: 14 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 Mg1 | 1 O1 | 3 bq_Mg2_e | 89.97 + 2 Mg1 | 1 O1 | 4 bq_Mg2_e | 177.33 + 2 Mg1 | 1 O1 | 5 bq_Mg2_e | 89.97 + 2 Mg1 | 1 O1 | 6 bq_Mg2_e | 88.66 + 3 bq_Mg2_e | 1 O1 | 4 bq_Mg2_e | 89.97 + 3 bq_Mg2_e | 1 O1 | 5 bq_Mg2_e | 177.33 + 3 bq_Mg2_e | 1 O1 | 6 bq_Mg2_e | 88.66 + 4 bq_Mg2_e | 1 O1 | 5 bq_Mg2_e | 89.97 + 4 bq_Mg2_e | 1 O1 | 6 bq_Mg2_e | 88.66 + 5 bq_Mg2_e | 1 O1 | 6 bq_Mg2_e | 88.66 + 2 Mg1 | 1 O1 | 3 bq_Mg2_e | 89.97 + 2 Mg1 | 1 O1 | 5 bq_Mg2_e | 89.97 + 2 Mg1 | 1 O1 | 6 bq_Mg2_e | 88.66 + 3 bq_Mg2_e | 2 Mg1 | 5 bq_Mg2_e | 90.00 + 2 Mg1 | 6 bq_Mg2_e | 3 bq_Mg2_e | 60.50 + 2 Mg1 | 6 bq_Mg2_e | 5 bq_Mg2_e | 60.50 + 3 bq_Mg2_e | 1 O1 | 2 Mg1 | 89.97 + 3 bq_Mg2_e | 1 O1 | 4 bq_Mg2_e | 89.97 + 3 bq_Mg2_e | 1 O1 | 5 bq_Mg2_e | 177.33 + 3 bq_Mg2_e | 1 O1 | 6 bq_Mg2_e | 88.66 + 2 Mg1 | 3 bq_Mg2_e | 4 bq_Mg2_e | 90.00 + 3 bq_Mg2_e | 2 Mg1 | 5 bq_Mg2_e | 90.00 + 3 bq_Mg2_e | 6 bq_Mg2_e | 2 Mg1 | 60.50 + 3 bq_Mg2_e | 4 bq_Mg2_e | 5 bq_Mg2_e | 90.00 + 3 bq_Mg2_e | 6 bq_Mg2_e | 4 bq_Mg2_e | 60.50 + 3 bq_Mg2_e | 6 bq_Mg2_e | 5 bq_Mg2_e | 90.87 + 4 bq_Mg2_e | 1 O1 | 3 bq_Mg2_e | 89.97 + 4 bq_Mg2_e | 1 O1 | 5 bq_Mg2_e | 89.97 + 4 bq_Mg2_e | 1 O1 | 6 bq_Mg2_e | 88.66 + 3 bq_Mg2_e | 4 bq_Mg2_e | 5 bq_Mg2_e | 90.00 + 4 bq_Mg2_e | 6 bq_Mg2_e | 3 bq_Mg2_e | 60.50 + 4 bq_Mg2_e | 6 bq_Mg2_e | 5 bq_Mg2_e | 60.50 + 5 bq_Mg2_e | 1 O1 | 2 Mg1 | 89.97 + 5 bq_Mg2_e | 1 O1 | 3 bq_Mg2_e | 177.33 + 5 bq_Mg2_e | 1 O1 | 4 bq_Mg2_e | 89.97 + 5 bq_Mg2_e | 1 O1 | 6 bq_Mg2_e | 88.66 + 5 bq_Mg2_e | 2 Mg1 | 3 bq_Mg2_e | 90.00 + 2 Mg1 | 5 bq_Mg2_e | 4 bq_Mg2_e | 90.00 + 5 bq_Mg2_e | 6 bq_Mg2_e | 2 Mg1 | 60.50 + 5 bq_Mg2_e | 4 bq_Mg2_e | 3 bq_Mg2_e | 90.00 + 5 bq_Mg2_e | 6 bq_Mg2_e | 3 bq_Mg2_e | 90.87 + 5 bq_Mg2_e | 6 bq_Mg2_e | 4 bq_Mg2_e | 60.50 + 6 bq_Mg2_e | 1 O1 | 2 Mg1 | 88.66 + 6 bq_Mg2_e | 1 O1 | 3 bq_Mg2_e | 88.66 + 6 bq_Mg2_e | 1 O1 | 4 bq_Mg2_e | 88.66 + 6 bq_Mg2_e | 1 O1 | 5 bq_Mg2_e | 88.66 + 2 Mg1 | 6 bq_Mg2_e | 3 bq_Mg2_e | 60.50 + 2 Mg1 | 6 bq_Mg2_e | 4 bq_Mg2_e | 90.87 + 2 Mg1 | 6 bq_Mg2_e | 5 bq_Mg2_e | 60.50 + 3 bq_Mg2_e | 6 bq_Mg2_e | 4 bq_Mg2_e | 60.50 + 3 bq_Mg2_e | 6 bq_Mg2_e | 5 bq_Mg2_e | 90.87 + 4 bq_Mg2_e | 6 bq_Mg2_e | 5 bq_Mg2_e | 60.50 + ------------------------------------------------------------------------------ + number of included internuclear angles: 52 + ============================================================================== + + + + Bq Structure Information (Angstroms) + ------------------------------------ + Name: default + Number of centers: 72 + 1 Bq -2.10584975 2.10584975 -2.13306299 charge 2.00000000 + 2 Bq 0.00000000 4.21169950 -2.13306299 charge 2.00000000 + 3 Bq 2.10584975 2.10584975 -2.13306299 charge 2.00000000 + 4 Bq 0.00000000 2.10584975 -4.20720694 charge 2.00000000 + 5 Bq -2.10584975 0.00000000 -2.08391177 charge 0.79254700 + 6 Bq 2.10584975 0.00000000 -2.08391177 charge 0.79254700 + 7 Bq 0.00000000 0.00000000 -4.21463901 charge 0.79254700 + 8 Bq 0.00000000 -2.10584975 -2.08391177 charge 0.79254700 + 9 Bq -2.10584975 4.21169950 -2.08391177 charge 0.79254700 + 10 Bq 2.10584975 4.21169950 -2.08391177 charge 0.79254700 + 11 Bq -2.10584975 2.10584975 -4.21463901 charge 0.79254700 + 12 Bq 0.00000000 4.21169950 -4.21463901 charge 0.79254700 + 13 Bq 2.10584975 2.10584975 -4.21463901 charge 0.79254700 + 14 Bq -2.10584975 0.00000000 -4.20720694 charge 2.00000000 + 15 Bq -2.10584975 4.21169950 -4.20720694 charge 2.00000000 + 16 Bq 2.10584975 4.21169950 -4.20720694 charge 2.00000000 + 17 Bq 2.10584975 0.00000000 -4.20720694 charge 2.00000000 + 18 Bq -4.21169950 2.10584975 -2.08391177 charge 0.79254700 + 19 Bq 0.00000000 6.31754926 -2.08391177 charge 0.79254700 + 20 Bq 4.21169950 2.10584975 -2.08391177 charge 0.79254700 + 21 Bq -4.21169950 0.00000000 -2.13306299 charge 2.00000000 + 22 Bq -4.21169950 4.21169950 -2.13306299 charge 2.00000000 + 23 Bq -2.10584975 6.31754926 -2.13306299 charge 2.00000000 + 24 Bq 2.10584975 6.31754926 -2.13306299 charge 2.00000000 + 25 Bq 4.21169950 4.21169950 -2.13306299 charge 2.00000000 + 26 Bq 4.21169950 0.00000000 -2.13306299 charge 2.00000000 + 27 Bq 2.10584975 -2.10584975 -2.13306299 charge 2.00000000 + 28 Bq -2.10584975 -2.10584975 -2.13306299 charge 2.00000000 + 29 Bq -4.21169950 2.10584975 -4.20720694 charge 2.00000000 + 30 Bq 0.00000000 6.31754926 -4.20720694 charge 2.00000000 + 31 Bq 4.21169950 2.10584975 -4.20720694 charge 2.00000000 + 32 Bq 0.00000000 -2.10584975 -4.20720694 charge 2.00000000 + 33 Bq -4.21169950 0.00000000 -4.21463901 charge 0.79254700 + 34 Bq -4.21169950 4.21169950 -4.21463901 charge 0.79254700 + 35 Bq -2.10584975 6.31754926 -4.21463901 charge 0.79254700 + 36 Bq 2.10584975 6.31754926 -4.21463901 charge 0.79254700 + 37 Bq 4.21169950 4.21169950 -4.21463901 charge 0.79254700 + 38 Bq 4.21169950 0.00000000 -4.21463901 charge 0.79254700 + 39 Bq 2.10584975 -2.10584975 -4.21463901 charge 0.79254700 + 40 Bq -2.10584975 -2.10584975 -4.21463901 charge 0.79254700 + 41 Bq -4.21169950 6.31754926 -2.08391177 charge 0.79254700 + 42 Bq 4.21169950 6.31754926 -2.08391177 charge 0.79254700 + 43 Bq 4.21169950 -2.10584975 -2.08391177 charge 0.79254700 + 44 Bq -4.21169950 -2.10584975 -2.08391177 charge 0.79254700 + 45 Bq -4.21169950 6.31754926 -4.20720694 charge 2.00000000 + 46 Bq 4.21169950 6.31754926 -4.20720694 charge 2.00000000 + 47 Bq 4.21169950 -2.10584975 -4.20720694 charge 2.00000000 + 48 Bq -4.21169950 -2.10584975 -4.20720694 charge 2.00000000 + 49 Bq -2.10584975 0.00000000 -2.12125572 charge -2.79254700 + 50 Bq 2.10584975 0.00000000 -2.12125572 charge -2.79254700 + 51 Bq 0.00000000 0.00000000 -4.21113173 charge -2.79254700 + 52 Bq 0.00000000 -2.10584975 -2.12125572 charge -2.79254700 + 53 Bq -2.10584975 4.21169950 -2.12125572 charge -2.79254700 + 54 Bq 2.10584975 4.21169950 -2.12125572 charge -2.79254700 + 55 Bq -2.10584975 2.10584975 -4.21113173 charge -2.79254700 + 56 Bq 0.00000000 4.21169950 -4.21113173 charge -2.79254700 + 57 Bq 2.10584975 2.10584975 -4.21113173 charge -2.79254700 + 58 Bq -4.21169950 2.10584975 -2.12125572 charge -2.79254700 + 59 Bq 0.00000000 6.31754926 -2.12125572 charge -2.79254700 + 60 Bq 4.21169950 2.10584975 -2.12125572 charge -2.79254700 + 61 Bq -4.21169950 0.00000000 -4.21113173 charge -2.79254700 + 62 Bq -4.21169950 4.21169950 -4.21113173 charge -2.79254700 + 63 Bq -2.10584975 6.31754926 -4.21113173 charge -2.79254700 + 64 Bq 2.10584975 6.31754926 -4.21113173 charge -2.79254700 + 65 Bq 4.21169950 4.21169950 -4.21113173 charge -2.79254700 + 66 Bq 4.21169950 0.00000000 -4.21113173 charge -2.79254700 + 67 Bq 2.10584975 -2.10584975 -4.21113173 charge -2.79254700 + 68 Bq -2.10584975 -2.10584975 -4.21113173 charge -2.79254700 + 69 Bq -4.21169950 6.31754926 -2.12125572 charge -2.79254700 + 70 Bq 4.21169950 6.31754926 -2.12125572 charge -2.79254700 + 71 Bq 4.21169950 -2.10584975 -2.12125572 charge -2.79254700 + 72 Bq -4.21169950 -2.10584975 -2.12125572 charge -2.79254700 + Total Bq charge: 1.154631945610163E-014 + + + Basis "ao basis" -> "" (cartesian) + ----- + O1 (Oxygen) + ----------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.26617678E+03 -0.005343 + 1 S 3.40870102E+02 -0.039890 + 1 S 7.73631352E+01 -0.178539 + 1 S 2.14796449E+01 -0.464277 + 1 S 6.65894331E+00 -0.443097 + + 2 S 8.09759757E-01 1.000000 + + 3 S 2.35777500E-01 1.000000 + + 4 P 1.77215043E+01 0.043395 + 4 P 3.86355054E+00 0.230941 + 4 P 1.04809209E+00 0.513753 + + 5 P 2.50122300E-01 1.000000 + + 6 D 3.99491334E-01 1.000000 + + Mg1 (Magnesium) + --------------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.42571930E+00 0.026764 + 1 S 8.22625000E-01 -0.223880 + + 2 S 1.07749000E-01 0.620464 + + 3 P 7.69047000E-01 -0.036648 + 3 P 1.88675000E-01 0.243145 + + 4 P 7.51010000E-02 0.554784 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O1 user specified 6 15 3s2p1d + Mg1 user specified 4 8 2s2p + + + + **** WARNING Zero Coefficient **** on atom " Mg1" + angular momentum value:-1 standard basis set name: "user specified" + input line that generated warning: + 122: 2 1.00000000 0.00000000 + + Local ECP potential is zero and ignored + + + **** WARNING Zero Coefficient **** on atom " bq_Mg2_e" + angular momentum value:-1 standard basis set name: "user specified" + input line that generated warning: + 131: 2 1.00000000 0.00000000 + + Local ECP potential is zero and ignored + + ECP "ecp basis" -> "" (cartesian) + ----- + Mg1 (Magnesium) Replaces 10 electrons + ---------------------------------------- + Channel R-exponent Exponent Coefficients + ------------ --------------------------------------------------------- + 1 U-s Both 2.00 1.732000 14.676000 + + 2 U-p Both 2.00 1.115000 5.175700 + + 3 U-d Both 2.00 1.203000 -1.816000 + + bq_Mg2_e + -------- + Channel R-exponent Exponent Coefficients + ------------ --------------------------------------------------------- + 1 U-s Both 2.00 1.732000 14.676000 + + 2 U-p Both 2.00 1.115000 5.175700 + + 3 U-d Both 2.00 1.203000 -1.816000 + + + NWChem DFT Module + ----------------- + + + bare ecps + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O1 user specified 6 15 3s2p1d + Mg1 user specified 4 8 2s2p + + + Symmetry analysis of basis + -------------------------- + + a' 17 + a" 6 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O1 0.60 49 8.0 434 + Mg1 1.50 88 7.0 590 + bq_Mg2_e 0.00 0 0.0 0 + Grid pruning is: on + Number of quadrature shells: 137 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.62780958 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.014920 + 1-e energy = -111.827801 + 2-e energy = 33.032287 + HOMO = -0.397383 + LUMO = 0.036061 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a" 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + WARNING: movecs_in_org=atomic not equal to movecs_in=./bare_ecps.movecs + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + + Grid_pts file = ./bare_ecps.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 30 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 54 + Stack Space remaining (MW): 26.21 26214108 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -75.6830768912 -7.95D+01 1.81D-01 2.12D+00 0.2 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.0,diis 2 -67.7035206765 7.98D+00 1.80D-01 1.66D+01 0.3 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.0,diis 3 -75.7880270091 -8.08D+00 1.57D-01 1.10D+00 0.3 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 4 -74.8977885863 8.90D-01 8.74D-03 4.67D+00 0.4 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 5 -75.0251956738 -1.27D-01 2.48D-02 3.73D+00 0.4 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 6 -75.3344611061 -3.09D-01 1.98D-02 1.49D+00 0.5 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 7 -75.4808071019 -1.46D-01 1.69D-02 5.55D-01 0.5 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 8 -75.5550446183 -7.42D-02 1.48D-01 1.13D-01 0.6 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 9 -75.4877500720 6.73D-02 2.57D-03 3.84D+00 0.6 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + Resetting Diis + d= 0,ls=0.5,diis 10 -75.4747390112 1.30D-02 1.16D-03 3.92D+00 0.7 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 11 -75.4766640521 -1.93D-03 1.16D-01 3.88D+00 0.7 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 12 -75.2392717715 2.37D-01 4.32D-02 7.54D+00 0.8 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 13 -75.6592978277 -4.20D-01 1.51D-02 3.01D+00 0.8 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 14 -75.8487702792 -1.89D-01 8.42D-03 1.13D+00 0.8 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 15 -75.9212948441 -7.25D-02 7.06D-03 4.35D-01 0.9 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 16 -75.9586744426 -3.74D-02 4.16D-03 1.28D-01 0.9 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 17 -75.9706551874 -1.20D-02 2.21D-03 4.50D-02 1.0 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 18 -75.9742470307 -3.59D-03 1.55D-03 2.54D-02 1.0 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 19 -75.9760709127 -1.82D-03 1.12D-03 1.61D-02 1.1 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 20 -75.9771123509 -1.04D-03 9.06D-04 1.07D-02 1.1 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 21 -75.9778373869 -7.25D-04 7.32D-04 6.68D-03 1.2 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 22 -75.9783048751 -4.67D-04 5.46D-04 4.10D-03 1.2 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 23 -75.9785593319 -2.54D-04 4.34D-04 2.82D-03 1.2 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 24 -75.9787280541 -1.69D-04 3.48D-04 1.94D-03 1.3 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 25 -75.9788395405 -1.11D-04 2.91D-04 1.36D-03 1.3 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 26 -75.9789194036 -7.99D-05 2.34D-04 9.24D-04 1.4 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 27 -75.9789713696 -5.20D-05 1.95D-04 6.46D-04 1.4 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 28 -75.9790076803 -3.63D-05 1.58D-04 4.51D-04 1.5 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 29 -75.9790319878 -2.43D-05 1.35D-04 3.21D-04 1.5 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 30 -75.9790494876 -1.75D-05 1.09D-04 2.28D-04 1.5 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 31 -75.9790611703 -1.17D-05 8.88D-05 1.65D-04 1.6 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 32 -75.9790689294 -7.76D-06 7.66D-05 1.26D-04 1.6 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 33 -75.9790747149 -5.79D-06 6.80D-05 9.60D-05 1.7 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 34 -75.9790792249 -4.51D-06 5.90D-05 7.25D-05 1.7 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 35 -75.9790825231 -3.30D-06 5.24D-05 5.56D-05 1.8 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 36 -75.9790850049 -2.48D-06 4.55D-05 4.30D-05 1.8 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 37 -75.9790868229 -1.82D-06 4.21D-05 3.41D-05 1.8 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 38 -75.9790883156 -1.49D-06 3.87D-05 2.68D-05 1.9 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 39 -75.9790895204 -1.20D-06 3.54D-05 2.10D-05 1.9 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 40 -75.9790904532 -9.33D-07 3.64D-05 1.67D-05 2.0 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 41 -75.9790912908 -8.38D-07 3.47D-05 1.30D-05 2.0 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 42 -75.9790920079 -7.17D-07 3.22D-05 9.92D-06 2.1 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 43 -75.9790925818 -5.74D-07 3.07D-05 7.56D-06 2.1 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 44 -75.9790930485 -4.67D-07 2.63D-05 5.76D-06 2.2 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 45 -75.9790933080 -2.60D-07 2.34D-05 5.10D-06 2.2 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 46 -75.9790935098 -2.02D-07 2.22D-05 4.62D-06 2.2 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 47 -75.9790936818 -1.72D-07 2.06D-05 4.25D-06 2.3 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 48 -75.9790938379 -1.56D-07 1.98D-05 3.91D-06 2.3 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 49 -75.9790939784 -1.40D-07 1.92D-05 3.60D-06 2.4 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 50 -75.9790941222 -1.44D-07 1.85D-05 3.23D-06 2.4 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 51 -75.9790942541 -1.32D-07 1.65D-05 2.90D-06 2.5 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 52 -75.9790943795 -1.25D-07 1.57D-05 2.49D-06 2.5 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 53 -75.9790944847 -1.05D-07 1.71D-05 2.21D-06 2.5 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 54 -75.9790945921 -1.07D-07 1.64D-05 1.97D-06 2.6 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 55 -75.9790946908 -9.88D-08 1.58D-05 1.73D-06 2.6 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 56 -75.9790947782 -8.73D-08 1.44D-05 1.54D-06 2.7 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 57 -75.9790948473 -6.91D-08 1.35D-05 1.42D-06 2.7 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 58 -75.9790949011 -5.39D-08 1.26D-05 1.35D-06 2.8 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 59 -75.9790949558 -5.47D-08 1.20D-05 1.25D-06 2.8 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 60 -75.9790950018 -4.60D-08 1.14D-05 1.18D-06 2.8 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 61 -75.9790950450 -4.32D-08 1.10D-05 1.11D-06 2.9 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 62 -75.9790950857 -4.07D-08 1.11D-05 1.05D-06 2.9 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 63 -75.9790951305 -4.48D-08 1.04D-05 9.61D-07 3.0 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 64 -75.9790951711 -4.06D-08 1.03D-05 8.78D-07 3.0 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 65 -75.9790952090 -3.79D-08 9.78D-06 8.05D-07 3.1 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + + + Total DFT energy = -75.979095244749 + One electron energy = -114.835281007353 + Coulomb energy = 44.061712004195 + Exchange-Corr. energy = -8.986119958395 + Nuclear repulsion energy = 3.780593716803 + + Numeric. integr. density = 9.999999694206 + + Total iterative time = 3.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 4.0 4.0 + a" 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.851179D+01 Symmetry=a' + MO Center= 7.1D-02, 1.3D+00, -8.6D-21, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.988508 1 O s 3 0.081035 1 O s + 2 -0.064851 1 O s + + Vector 2 Occ=2.000000D+00 E=-5.283343D-01 Symmetry=a' + MO Center= 7.0D-02, 1.2D+00, 6.1D-18, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.687180 1 O s 1 0.302701 1 O s + 3 0.287127 1 O s 13 0.081997 1 O dyy + 10 0.059938 1 O dxx 15 0.054997 1 O dzz + 17 0.038705 2 Mg s + + Vector 3 Occ=2.000000D+00 E=-6.404402D-02 Symmetry=a' + MO Center= 1.4D-02, 5.9D-01, 4.9D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.553821 2 Mg s 5 -0.491467 1 O py + 8 -0.407536 1 O py 16 0.147068 2 Mg s + 22 -0.113811 2 Mg py 2 -0.079297 1 O s + 4 -0.050103 1 O px 7 -0.041210 1 O px + 19 0.034941 2 Mg py 3 -0.029718 1 O s + + Vector 4 Occ=2.000000D+00 E=-9.946419D-03 Symmetry=a' + MO Center= 7.8D-02, 1.1D+00, -3.3D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.585355 1 O px 7 0.498163 1 O px + 21 0.178418 2 Mg px 3 0.116450 1 O s + 22 0.093501 2 Mg py 2 -0.073929 1 O s + 5 -0.073444 1 O py 18 0.059007 2 Mg px + 8 -0.058476 1 O py 15 -0.055910 1 O dzz + + Vector 5 Occ=2.000000D+00 E= 5.931540D-03 Symmetry=a" + MO Center= 6.7D-02, 1.2D+00, -2.2D-10, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.625430 1 O pz 9 0.521446 1 O pz + 20 0.084672 2 Mg pz + + Vector 6 Occ=0.000000D+00 E= 7.100569D-03 Symmetry=a' + MO Center= -1.1D-01, -9.6D-01, 2.2D-10, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.817130 2 Mg s 3 0.432204 1 O s + 22 -0.365880 2 Mg py 5 0.320479 1 O py + 8 0.273185 1 O py 2 -0.196586 1 O s + 16 0.193728 2 Mg s 19 -0.142845 2 Mg py + 13 -0.126484 1 O dyy 10 -0.103688 1 O dxx + + Vector 7 Occ=0.000000D+00 E= 1.042256D-01 Symmetry=a' + MO Center= 1.1D-01, -7.7D-01, -1.5D-15, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.905304 2 Mg px 7 -0.252376 1 O px + 4 -0.196632 1 O px 17 0.122359 2 Mg s + 18 0.108969 2 Mg px 22 0.063583 2 Mg py + 19 -0.058698 2 Mg py 8 0.050844 1 O py + 2 -0.049890 1 O s 5 0.042957 1 O py + + Vector 8 Occ=0.000000D+00 E= 2.051369D-01 Symmetry=a" + MO Center= -4.8D-02, -8.5D-01, 3.8D-16, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.718637 2 Mg pz 20 0.344068 2 Mg pz + 9 -0.172423 1 O pz 6 -0.124930 1 O pz + + Vector 9 Occ=0.000000D+00 E= 2.407313D-01 Symmetry=a' + MO Center= -1.2D-01, -5.4D-01, 2.9D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.374528 1 O s 22 -1.031637 2 Mg py + 17 -0.729873 2 Mg s 8 -0.355640 1 O py + 10 -0.274775 1 O dxx 15 -0.251852 1 O dzz + 13 -0.244356 1 O dyy 2 -0.227530 1 O s + 5 -0.206198 1 O py 18 0.159580 2 Mg px + + Vector 10 Occ=0.000000D+00 E= 4.630388D-01 Symmetry=a' + MO Center= -4.3D-02, -8.4D-01, -9.3D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.604154 2 Mg px 21 -1.364088 2 Mg px + 19 0.407825 2 Mg py 22 -0.226809 2 Mg py + 3 -0.123354 1 O s 8 0.107969 1 O py + 17 0.101424 2 Mg s 11 -0.078707 1 O dxy + 5 0.066717 1 O py 15 0.057437 1 O dzz + + Vector 11 Occ=0.000000D+00 E= 5.533351D-01 Symmetry=a' + MO Center= -3.3D-02, -1.2D+00, 1.2D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.781843 2 Mg py 3 1.618129 1 O s + 22 -1.548053 2 Mg py 2 -0.703090 1 O s + 13 -0.530997 1 O dyy 10 -0.436513 1 O dxx + 15 -0.411933 1 O dzz 18 -0.326016 2 Mg px + 21 0.321245 2 Mg px 8 0.261531 1 O py + + Vector 12 Occ=0.000000D+00 E= 5.702130D-01 Symmetry=a" + MO Center= -4.7D-02, -8.5D-01, -1.2D-15, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.604658 2 Mg pz 23 -1.522838 2 Mg pz + 14 -0.110104 1 O dyz 9 0.086115 1 O pz + 6 -0.041309 1 O pz + + Vector 13 Occ=0.000000D+00 E= 9.436827D-01 Symmetry=a' + MO Center= 2.1D-01, 1.7D+00, 3.0D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.547628 1 O s 2 -2.155663 1 O s + 15 -0.767443 1 O dzz 13 -0.730932 1 O dyy + 10 -0.697921 1 O dxx 5 -0.599849 1 O py + 8 0.601340 1 O py 22 -0.413747 2 Mg py + 1 -0.260701 1 O s 19 0.229148 2 Mg py + + Vector 14 Occ=0.000000D+00 E= 1.002418D+00 Symmetry=a' + MO Center= 2.9D-02, 1.4D+00, -7.4D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.961638 1 O px 4 0.888868 1 O px + 11 -0.399172 1 O dxy 3 -0.218620 1 O s + 13 0.194772 1 O dyy 21 0.181538 2 Mg px + 8 0.169015 1 O py 15 0.166951 1 O dzz + 5 -0.163557 1 O py 18 -0.058488 2 Mg px + + Vector 15 Occ=0.000000D+00 E= 1.024737D+00 Symmetry=a" + MO Center= 7.8D-02, 1.5D+00, 6.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.928546 1 O pz 6 0.850572 1 O pz + 14 -0.719197 1 O dyz 23 0.174897 2 Mg pz + 20 -0.089084 2 Mg pz + + Vector 16 Occ=0.000000D+00 E= 1.085975D+00 Symmetry=a' + MO Center= 1.7D-01, 1.1D+00, -6.9D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.692725 1 O dxy 3 -0.602055 1 O s + 2 0.302978 1 O s 13 0.300677 1 O dyy + 18 0.271626 2 Mg px 7 -0.238176 1 O px + 4 0.200909 1 O px 22 0.144917 2 Mg py + 15 0.135297 1 O dzz 19 -0.125870 2 Mg py + + Vector 17 Occ=0.000000D+00 E= 1.086197D+00 Symmetry=a" + MO Center= 1.9D-02, 1.3D+00, 8.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.713034 1 O dxz 14 0.231289 1 O dyz + 9 -0.079271 1 O pz 6 0.069361 1 O pz + 20 0.067739 2 Mg pz + + Vector 18 Occ=0.000000D+00 E= 1.096718D+00 Symmetry=a" + MO Center= 1.1D-01, 9.4D-01, -4.3D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.590427 1 O dyz 9 -0.448003 1 O pz + 6 0.384014 1 O pz 20 0.309615 2 Mg pz + 12 -0.255525 1 O dxz 23 -0.051540 2 Mg pz + + Vector 19 Occ=0.000000D+00 E= 1.097330D+00 Symmetry=a' + MO Center= -1.0D-01, 1.3D+00, -1.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.433659 1 O s 13 -1.125314 1 O dyy + 2 -0.851130 1 O s 22 -0.388529 2 Mg py + 10 0.379900 1 O dxx 8 -0.321254 1 O py + 11 0.280696 1 O dxy 5 0.278374 1 O py + 19 0.242918 2 Mg py 7 -0.172616 1 O px + + Vector 20 Occ=0.000000D+00 E= 1.128971D+00 Symmetry=a' + MO Center= 2.6D-02, 1.3D+00, -3.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.973584 1 O dzz 10 -0.689395 1 O dxx + 13 -0.222007 1 O dyy 2 -0.132713 1 O s + 3 0.118173 1 O s 7 0.091454 1 O px + 4 -0.079772 1 O px 22 -0.080154 2 Mg py + 8 -0.069362 1 O py 5 0.061791 1 O py + + Vector 21 Occ=0.000000D+00 E= 1.225550D+00 Symmetry=a' + MO Center= 3.6D-02, 4.0D-01, -1.7D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.378100 1 O dyy 8 -1.115808 1 O py + 3 -1.005126 1 O s 19 -0.923674 2 Mg py + 17 -0.659850 2 Mg s 5 0.628612 1 O py + 15 0.461977 1 O dzz 10 0.458828 1 O dxx + 22 0.208424 2 Mg py 1 -0.172765 1 O s + + Vector 22 Occ=0.000000D+00 E= 2.486248D+00 Symmetry=a' + MO Center= 6.5D-02, 1.3D+00, 2.8D-18, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 22.987076 1 O s 2 -9.801638 1 O s + 10 -7.351694 1 O dxx 15 -7.321515 1 O dzz + 13 -7.041716 1 O dyy 17 -0.724201 2 Mg s + 8 -0.600090 1 O py 22 -0.489246 2 Mg py + 19 -0.241131 2 Mg py 5 0.223581 1 O py + + Vector 23 Occ=0.000000D+00 E= 4.029970D+00 Symmetry=a' + MO Center= -4.5D-02, -8.1D-01, 1.6D-18, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.923597 1 O s 2 -1.234861 1 O s + 16 -1.167785 2 Mg s 13 -0.920489 1 O dyy + 10 -0.842616 1 O dxx 15 -0.841390 1 O dzz + 17 -0.514795 2 Mg s 22 -0.178258 2 Mg py + 8 -0.082587 1 O py 1 -0.031923 1 O s + + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + + center of mass + -------------- + x = 0.00001629 y = 0.00029127 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 151.569982153802 -8.475241313035 0.000000000000 + -8.475241313035 0.473904623419 0.000000000000 + 0.000000000000 0.000000000000 152.043886777221 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.244538 -0.566732 -0.566732 0.888926 + 1 0 1 0 -4.548477 -10.222948 -10.222948 15.897418 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.440872 -4.299455 -4.299455 0.158038 + 2 1 1 0 -0.631433 -1.728879 -1.728879 2.826325 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.707933 -30.626756 -30.626756 50.545579 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -7.782452 -3.891226 -3.891226 0.000000 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O1 0.60 49 8.0 434 + Mg1 1.50 88 7.0 590 + bq_Mg2_e 0.00 0 0.0 0 + Grid pruning is: on + Number of quadrature shells: 137 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + bare ecps + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O1 0.133339 2.384613 0.000000 -0.041402 0.059373 0.000000 + 2 Mg1 -0.088893 -1.589742 0.000000 -0.008598 -0.062523 0.000000 + 3 bq_M 0.040506 2.387633 -3.979479 0.002233 -0.001902 0.052499 + 4 bq_M 0.169904 6.365008 0.000000 -0.000403 -0.036472 0.000000 + 5 bq_M 0.040506 2.387633 3.979479 0.002233 -0.001902 -0.052499 + 6 bq_M -3.876985 2.515083 0.000000 0.047710 -0.005624 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.02 | 0.05 | + ---------------------------------------- + | WALL | 0.02 | 0.05 | + ---------------------------------------- + NWChem Property Module + ---------------------- + + + bare ecps + + scftyp:RHF + theory:dft + + Task times cpu: 3.2s wall: 3.2s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 43 57 + current total bytes 0 0 + maximum total bytes 271442584 22511032 + maximum total K-bytes 271443 22512 + maximum total M-bytes 272 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 3.3s wall: 3.3s From 1104c550f59567ed794503777f55625181039847 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 20 Jun 2023 09:25:08 -0700 Subject: [PATCH 214/392] omp simd directives --- src/tce/ccsd/ccsd_kernels.F | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/src/tce/ccsd/ccsd_kernels.F b/src/tce/ccsd/ccsd_kernels.F index 1049215594..0fea703fa1 100644 --- a/src/tce/ccsd/ccsd_kernels.F +++ b/src/tce/ccsd/ccsd_kernels.F @@ -19,11 +19,12 @@ do h1=1,h1d do h2=1,h2d do p5=1,p5d -!dir$ simd +!$omp simd do p6=1,p6d r2sub(h2,h1,p4,p3)=r2sub(h2,h1,p4,p3) & + factor*t2sub(h2,h1,p6,p5)*v2sub(p6,p5,p4,p3) enddo +!$omp end simd enddo enddo enddo @@ -46,11 +47,12 @@ do p5=1,p5d !dir$ loop count min(8), max(80), avg(32) !dec$ unroll_and_jam = 8 -!dir$ simd +!$omp simd do p6=1,p6d r2sub(h2,h1,p4,p3)=r2sub(h2,h1,p4,p3) & + factor*t2sub(h2,h1,p6,p5)*v2sub(p6,p5,p4,p3) - enddo + enddo +!$omp end simd enddo enddo enddo From 789a52bf634e42a8f46328424cada613a88cc036 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 20 Jun 2023 12:58:37 -0700 Subject: [PATCH 215/392] omp simd directives --- src/tce/ccsd_t/ccsd_t_kernels_omp.F | 81 +++++++++++++++++++---------- 1 file changed, 54 insertions(+), 27 deletions(-) diff --git a/src/tce/ccsd_t/ccsd_t_kernels_omp.F b/src/tce/ccsd_t/ccsd_t_kernels_omp.F index 3f059d2cd0..3f3395cb7e 100644 --- a/src/tce/ccsd_t/ccsd_t_kernels_omp.F +++ b/src/tce/ccsd_t/ccsd_t_kernels_omp.F @@ -23,7 +23,7 @@ c !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 !dec$ vector always nontemporal -!dir$ simd +!$omp simd #ifdef USE_OPENMP !DIR$ IVDEP #endif @@ -31,6 +31,7 @@ c triplesx(h3,h2,h1,p6,p5,p4)=triplesx(h3,h2,h1,p6,p5,p4) 1 + t1sub(p4,h1)*v2sub(h3,h2,p6,p5) enddo +!$omp end simd enddo enddo enddo @@ -61,7 +62,7 @@ c !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 !dec$ vector always nontemporal -!dir$ simd +!$omp simd #ifdef USE_OPENMP !DIR$ IVDEP #endif @@ -69,6 +70,7 @@ c triplesx(h3,h1,h2,p6,p5,p4)=triplesx(h3,h1,h2,p6,p5,p4) 1 - t1sub(p4,h1)*v2sub(h3,h2,p6,p5) enddo +!$omp end simd enddo enddo enddo @@ -103,7 +105,7 @@ c !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 !dec$ vector always nontemporal -!dir$ simd +!$omp simd #ifdef USE_OPENMP !DIR$ IVDEP #endif @@ -113,6 +115,7 @@ c triplesx(h1,h3,h2,p6,p5,p4)=triplesx(h1,h3,h2,p6,p5,p4) 1 + t1sub(p4,h1)*v2sub(h3,h2,p6,p5) enddo +!$omp end simd enddo enddo enddo @@ -144,7 +147,7 @@ c !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 !dec$ vector always nontemporal -!dir$ simd +!$omp simd #ifdef USE_OPENMP !DIR$ IVDEP #endif @@ -152,6 +155,7 @@ c triplesx(h3,h2,h1,p6,p4,p5)=triplesx(h3,h2,h1,p6,p4,p5) 1 - t1sub(p4,h1)*v2sub(h3,h2,p6,p5) enddo +!$omp end simd enddo enddo enddo @@ -183,7 +187,7 @@ c !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 !dec$ vector always nontemporal -!dir$ simd +!$omp simd #ifdef USE_OPENMP !DIR$ IVDEP #endif @@ -191,6 +195,7 @@ c triplesx(h3,h1,h2,p6,p4,p5)=triplesx(h3,h1,h2,p6,p4,p5) 1 + t1sub(p4,h1)*v2sub(h3,h2,p6,p5) enddo +!$omp end simd enddo enddo enddo @@ -222,7 +227,7 @@ c !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 !dec$ vector always nontemporal -!dir$ simd +!$omp simd #ifdef USE_OPENMP !DIR$ IVDEP #endif @@ -230,6 +235,7 @@ c triplesx(h1,h3,h2,p6,p4,p5)=triplesx(h1,h3,h2,p6,p4,p5) 1 - t1sub(p4,h1)*v2sub(h3,h2,p6,p5) enddo +!$omp end simd enddo enddo enddo @@ -261,7 +267,7 @@ c !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 !dec$ vector always nontemporal -!dir$ simd +!$omp simd #ifdef USE_OPENMP !DIR$ IVDEP #endif @@ -269,6 +275,7 @@ c triplesx(h3,h2,h1,p4,p6,p5)=triplesx(h3,h2,h1,p4,p6,p5) 1 + t1sub(p4,h1)*v2sub(h3,h2,p6,p5) enddo +!$omp end simd enddo enddo enddo @@ -299,12 +306,13 @@ c !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 !dec$ vector always nontemporal -!dir$ simd +!$omp simd !DIR$ IVDEP do h3=1,h3d triplesx(h3,h1,h2,p4,p6,p5)=triplesx(h3,h1,h2,p4,p6,p5) 1 - t1sub(p4,h1)*v2sub(h3,h2,p6,p5) enddo +!$omp end simd enddo enddo enddo @@ -335,12 +343,13 @@ c !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 !dec$ vector always nontemporal -!dir$ simd +!$omp simd !DIR$ IVDEP do h1=1,h1d triplesx(h1,h3,h2,p4,p6,p5)=triplesx(h1,h3,h2,p4,p6,p5) 1 + t1sub(p4,h1)*v2sub(h3,h2,p6,p5) enddo +!$omp end simd enddo enddo enddo @@ -388,12 +397,13 @@ c do h3=1,h3d !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 -!dir$ simd +!$omp simd !DIR$ IVDEP do h7=1,h7d triplesx(h3,h2,h1,p6,p5,p4)=triplesx(h3,h2,h1,p6,p5,p4) 1 -t2sub(h7,p4,p5,h1)*v2tmp(h7,h3,h2,p6) enddo +!$omp end simd enddo enddo enddo @@ -440,12 +450,13 @@ c do h3=1,h3d !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 -!dir$ simd +!$omp simd !DIR$ IVDEP do h7=1,h7d triplesx(h3,h1,h2,p6,p5,p4)=triplesx(h3,h1,h2,p6,p5,p4) 1 + t2sub(h7,p4,p5,h1)*v2tmp(h7,h3,h2,p6) enddo +!$omp end simd enddo enddo enddo @@ -492,12 +503,13 @@ c do h1=1,h1d !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 -!dir$ simd +!$omp simd !DIR$ IVDEP do h7=1,h7d triplesx(h1,h3,h2,p6,p5,p4)=triplesx(h1,h3,h2,p6,p5,p4) 1 -t2sub(h7,p4,p5,h1)*v2tmp(h7,h3,h2,p6) enddo +!$omp end simd enddo enddo enddo @@ -549,12 +561,13 @@ c do h3=1,h3d !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 -!dir$ simd +!$omp simd !DIR$ IVDEP do h7=1,h7d triplesx(h3,h2,h1,p5,p4,p6)=triplesx(h3,h2,h1,p5,p4,p6) 1 -t2sub(h7,p4,p5,h1)*v2tmp(h7,h3,h2,p6) enddo +!$omp end simd enddo enddo enddo @@ -601,12 +614,13 @@ c do h3=1,h3d !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 -!dir$ simd +!$omp simd !DIR$ IVDEP do h7=1,h7d triplesx(h3,h1,h2,p5,p4,p6)=triplesx(h3,h1,h2,p5,p4,p6) 1 + t2sub(h7,p4,p5,h1)*v2tmp(h7,h3,h2,p6) enddo +!$omp end simd enddo enddo enddo @@ -653,12 +667,13 @@ c do h1=1,h1d !dec$ loop count min(8) !dec$ unroll_and_jam = 8 -!dir$ simd +!$omp simd !DIR$ IVDEP do h7=1,h7d triplesx(h1,h3,h2,p5,p4,p6)=triplesx(h1,h3,h2,p5,p4,p6) 1 -t2sub(h7,p4,p5,h1)*v2tmp(h7,h3,h2,p6) enddo +!$omp end simd enddo enddo enddo @@ -712,7 +727,7 @@ c do h3=1,h3d !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 -!dir$ simd +!$omp simd !DIR$ IVDEP do h7=1,h7d triplesx(h3,h2,h1,p5,p6,p4)=triplesx(h3,h2,h1,p5,p6,p4) @@ -722,6 +737,7 @@ c 1 + t2sub(h7,p4,p5,h1)*v2sub(h3,h2,p6,h7) #endif enddo +!$omp end simd enddo enddo enddo @@ -768,12 +784,13 @@ c do h3=1,h3d !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 -!dir$ simd +!$omp simd !DIR$ IVDEP do h7=1,h7d triplesx(h3,h1,h2,p5,p6,p4)=triplesx(h3,h1,h2,p5,p6,p4) 1 -t2sub(h7,p4,p5,h1)*v2tmp(h7,h3,h2,p6) enddo +!$omp end simd enddo enddo enddo @@ -820,12 +837,13 @@ c do h3=1,h3d !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 -!dir$ simd +!$omp simd !DIR$ IVDEP do h7=1,h7d triplesx(h1,h3,h2,p5,p6,p4)=triplesx(h1,h3,h2,p5,p6,p4) 1 + t2sub(h7,p4,p5,h1)*v2tmp(h7,h3,h2,p6) enddo +!$omp end simd enddo enddo enddo @@ -857,12 +875,13 @@ c do h3=1,h3d !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 -!dir$ simd +!$omp simd !DIR$ IVDEP do p7=1,p7d triplesx(h3,h2,h1,p6,p5,p4)=triplesx(h3,h2,h1,p6,p5,p4) 1 -t2sub(p7,p4,h1,h2)*v2sub(p7,h3,p6,p5) enddo +!$omp end simd enddo enddo enddo @@ -894,12 +913,13 @@ c do h2=1,h2d !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 -!dir$ simd +!$omp simd !DIR$ IVDEP do p7=1,p7d triplesx(h2,h1,h3,p6,p5,p4)=triplesx(h2,h1,h3,p6,p5,p4) 1 -t2sub(p7,p4,h1,h2)*v2sub(p7,h3,p6,p5) enddo +!$omp end simd enddo enddo enddo @@ -931,12 +951,13 @@ c do h2=1,h2d !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 -!dir$ simd +!$omp simd !DIR$ IVDEP do p7=1,p7d triplesx(h2,h3,h1,p6,p5,p4)=triplesx(h2,h3,h1,p6,p5,p4) 1 + t2sub(p7,p4,h1,h2)*v2sub(p7,h3,p6,p5) enddo +!$omp end simd enddo enddo enddo @@ -968,12 +989,13 @@ c do h3=1,h3d !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 -!dir$ simd +!$omp simd !DIR$ IVDEP do p7=1,p7d triplesx(h3,h2,h1,p6,p4,p5)=triplesx(h3,h2,h1,p6,p4,p5) 1 + t2sub(p7,p4,h1,h2)*v2sub(p7,h3,p6,p5) enddo +!$omp end simd enddo enddo enddo @@ -1005,12 +1027,13 @@ c do h3=1,h3d !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 -!dir$ simd +!$omp simd !DIR$ IVDEP do p7=1,p7d triplesx(h2,h1,h3,p6,p4,p5)=triplesx(h2,h1,h3,p6,p4,p5) 1 + t2sub(p7,p4,h1,h2)*v2sub(p7,h3,p6,p5) enddo +!$omp end simd enddo enddo enddo @@ -1042,12 +1065,13 @@ c do h2=1,h2d !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 -!dir$ simd +!$omp simd !DIR$ IVDEP do p7=1,p7d triplesx(h2,h3,h1,p6,p4,p5)=triplesx(h2,h3,h1,p6,p4,p5) 1 -t2sub(p7,p4,h1,h2)*v2sub(p7,h3,p6,p5) enddo +!$omp end simd enddo enddo enddo @@ -1079,12 +1103,13 @@ c do h3=1,h3d !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 -!dir$ simd +!$omp simd !DIR$ IVDEP do p7=1,p7d triplesx(h3,h2,h1,p4,p6,p5)=triplesx(h3,h2,h1,p4,p6,p5) 1 -t2sub(p7,p4,h1,h2)*v2sub(p7,h3,p6,p5) enddo +!$omp end simd enddo enddo enddo @@ -1117,12 +1142,13 @@ c do h2=1,h2d !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 -!dir$ simd +!$omp simd !DIR$ IVDEP do p7=1,p7d triplesx(h2,h1,h3,p4,p6,p5)=triplesx(h2,h1,h3,p4,p6,p5) 1 -t2sub(p7,p4,h1,h2)*v2sub(p7,h3,p6,p5) enddo +!$omp end simd enddo enddo enddo @@ -1154,12 +1180,13 @@ c do h3=1,h3d !!!dir$ loop count min(8) !dec$ unroll_and_jam = 8 -!dir$ simd +!$omp simd !DIR$ IVDEP do p7=1,p7d triplesx(h2,h3,h1,p4,p6,p5)=triplesx(h2,h3,h1,p4,p6,p5) 1 + t2sub(p7,p4,h1,h2)*v2sub(p7,h3,p6,p5) enddo +!$omp end simd enddo enddo enddo From 7dce6cbd4419c1949a768dc0063d3eb146c61b79 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 27 May 2023 11:14:32 -0700 Subject: [PATCH 216/392] fix for openmp simd bug in ifort 2023.1 --- src/gwmol/gw_analytic_addrpa.F | 6 +++--- src/gwmol/gw_cdgw_buildiw.F | 6 +++--- src/gwmol/gw_cdgw_buildpi.F | 17 +++++++++-------- src/gwmol/gw_simd.fh | 6 ++++++ 4 files changed, 21 insertions(+), 14 deletions(-) create mode 100644 src/gwmol/gw_simd.fh diff --git a/src/gwmol/gw_analytic_addrpa.F b/src/gwmol/gw_analytic_addrpa.F index c36e9a3c4b..67e8fa9929 100644 --- a/src/gwmol/gw_analytic_addrpa.F +++ b/src/gwmol/gw_analytic_addrpa.F @@ -1,3 +1,4 @@ +#include "gw_simd.fh" subroutine gw_analytic_addrpa(rpa,eia,mynpoles,lpole) c c Adds squared eigenvalue differences to diagonal of @@ -13,12 +14,11 @@ c Equation (32), (34). double precision,intent(out) :: rpa(mynpoles,*) integer ipole - -!$omp parallel do simd +!$omp parallel do MYSIMD do ipole=lpole,lpole+mynpoles-1 rpa(ipole-lpole+1,ipole) = rpa(ipole-lpole+1,ipole) + $ eia(ipole-lpole+1)**2 enddo -!$omp end parallel do simd +!$omp end parallel do MYSIMD end subroutine diff --git a/src/gwmol/gw_cdgw_buildiw.F b/src/gwmol/gw_cdgw_buildiw.F index c639a3905f..02852f90bb 100644 --- a/src/gwmol/gw_cdgw_buildiw.F +++ b/src/gwmol/gw_cdgw_buildiw.F @@ -5,7 +5,7 @@ #define ISOGW real(kind=c_double) #define GWTYP double precision #endif - +#include "gw_simd.fh" #define USE_ALLOC 1 subroutine gw_cdgw_buildiw(pars,eia,x,wgt,iw,iwidx,nmo,nri,ngl, $ mynmo,maxpoles,maxqp,ipol) @@ -176,7 +176,7 @@ c ! Precompute square brackets of Equation (39). ! do isp=1,ipol -!$omp parallel do simd schedule(static) +!$omp parallel do MYSIMD schedule(static) do ipole=1,pars%mynpoles(isp) #ifdef GWCMPLX factor(ipole,isp) = sqrt( @@ -187,7 +187,7 @@ c $ dsqrt(eia(ipole,isp)/(eia(ipole,isp)**2 + w2)) #endif enddo -!$omp end parallel do simd +!$omp end parallel do MYSIMD enddo ! diff --git a/src/gwmol/gw_cdgw_buildpi.F b/src/gwmol/gw_cdgw_buildpi.F index 9e0ed87ad9..4905b73890 100644 --- a/src/gwmol/gw_cdgw_buildpi.F +++ b/src/gwmol/gw_cdgw_buildpi.F @@ -1,3 +1,4 @@ +#include "gw_simd.fh" subroutine gw_cdgw_buildpi(which,ovup,ovdw,pi,factor,ldpi,nri, $ npoles,main,ipol,maxpoles) C @@ -64,13 +65,13 @@ C Note that we actually compute -\Pi. ! ! Scale ERIs with factor in square brackets of Equation (39) ! -!$omp parallel do simd schedule(static) collapse(2) +!$omp parallel do MYSIMD schedule(static) collapse(2) do ipole=1,npoles(1) do iri=1,nri ovup(iri,ipole) = ovup(iri,ipole)*factor(ipole,1) enddo enddo -!$omp end parallel do simd +!$omp end parallel do MYSIMD ! ! DSFRK is the RFP version of DSYRK @@ -80,13 +81,13 @@ C Note that we actually compute -\Pi. ! ! Back-transform ERIs, since we are going to need them again ! -!$omp parallel do simd schedule(static) collapse(2) +!$omp parallel do MYSIMD schedule(static) collapse(2) do ipole=1,npoles(1) do iri=1,nri ovup(iri,ipole) = ovup(iri,ipole)/factor(ipole,1) enddo enddo -!$omp end parallel do simd +!$omp end parallel do MYSIMD endif @@ -98,13 +99,13 @@ C Note that we actually compute -\Pi. ! ! Scale ERIs with factor in square brackets of Equation (39) ! -!$omp parallel do simd schedule(static) collapse(2) +!$omp parallel do MYSIMD schedule(static) collapse(2) do ipole=1,npoles(2) do iri=1,nri ovdw(iri,ipole) = ovdw(iri,ipole)*factor(ipole,2) enddo enddo -!$omp end parallel do simd +!$omp end parallel do MYSIMD ! ! DSFRK is the RFP version of DSYRK @@ -114,13 +115,13 @@ C Note that we actually compute -\Pi. ! ! Back-transform ERIs, since we are going to need them again ! -!$omp parallel do simd schedule(static) collapse(2) +!$omp parallel do MYSIMD schedule(static) collapse(2) do ipole=1,npoles(2) do iri=1,nri ovdw(iri,ipole) = ovdw(iri,ipole)/factor(ipole,2) enddo enddo -!$omp end parallel do simd +!$omp end parallel do MYSIMD endif diff --git a/src/gwmol/gw_simd.fh b/src/gwmol/gw_simd.fh new file mode 100644 index 0000000000..dadf7084ec --- /dev/null +++ b/src/gwmol/gw_simd.fh @@ -0,0 +1,6 @@ +#if (__INTEL_COMPILER_BUILD_DATE>=20230302 && !defined(__INTEL_LLVM_COMPILER)) +#define MYSIMD +#warning do simd disabled +#else +#define MYSIMD simd +#endif From 29f9f2a77487b33b0e56db69af42fd1ce1e77c77 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 26 May 2023 22:21:42 -0700 Subject: [PATCH 217/392] fix for ifx 2023.1 --- src/tce/ducc/hhhh.F | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/tce/ducc/hhhh.F b/src/tce/ducc/hhhh.F index c437e28a05..21e5662b75 100644 --- a/src/tce/ducc/hhhh.F +++ b/src/tce/ducc/hhhh.F @@ -170,6 +170,9 @@ c Commutator = 2, PT Order = 2 INTERMOOOO(m,l,i,j) = INTERMOOOO(m,l,i,j) - & (1.0/4.0)*T2(m,l,e,f)*T2(i,j,e,f) ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO +#ifndef OPTIMIZE_DUCC +CDIR$ NOPREFETCH +#endif DO i = 1, NOS DO j = 1, NOS DO k = 1, NOS @@ -2739,6 +2742,9 @@ c Commutator = 3, PT Order = 5 & INTERMOOVO(m,l,f,i)*T1(j,f) ENDDO; ENDDO; ENDDO; ENDDO; ENDDO DEALLOCATE(INTERMOOVO) +#ifndef OPTIMIZE_DUCC +CDIR$ NOPREFETCH +#endif DO i = 1, NOS DO j = 1, NOS DO k = 1, NOS From 7c1aa7548f7800911139b35a49f924ed56a55506 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 20 Jun 2023 15:55:24 -0700 Subject: [PATCH 218/392] fix util_print for qmd module --- src/qmd/task_qmd.F | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/qmd/task_qmd.F b/src/qmd/task_qmd.F index 0434387190..cd4b201c75 100644 --- a/src/qmd/task_qmd.F +++ b/src/qmd/task_qmd.F @@ -34,7 +34,10 @@ c start clock c c invoke the qmd driver c if (ga_nodeid().eq.0) write(luout,*) "calling qmd_driver" + call util_print_push() + call util_print_rtdb_load(rtdb,'qmd') status = qmd_driver(rtdb) + call util_print_pop() c c stop clock cpu = util_cpusec() - cpu From 84c8b050cd1fca5fdc64b8f873d9006e6a9f41b6 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 21 Jun 2023 09:43:56 -0700 Subject: [PATCH 219/392] wrong place for tests [ci skip] --- QA/doqmtests.mpi | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 3c68f27a32..3ee1a50b52 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -582,13 +582,13 @@ if [[ ! -z "${USE_TBLITE}" ]]; then let "myexit+=$?" ./runtests.mpi.unix procs $np xtb_siosi7 let "myexit+=$?" +fi ./runtests.mpi.unix procs $np h2o_ccca o2_ccca let "myexit+=$?" ./runtests.mpi.unix procs $np dftd3_c6cn let "myexit+=$?" ./runtests.mpi.unix procs $np bare_ecps let "myexit+=$?" -fi #--- if we only want quick tests get out now! if [[ "$what" == "fast" ]]; then echo From f19692f11b470fcd0f0c8732972d99dffed4cbf9 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 21 Jun 2023 10:59:06 -0700 Subject: [PATCH 220/392] added tce_eomccsd_gradient --- QA/doqmtests.mpi | 2 + .../tce_eomccsd_gradient.out | 3079 +++++++++++++++++ 2 files changed, 3081 insertions(+) create mode 100644 QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.out diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 3ee1a50b52..30905e428a 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -656,6 +656,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np tce_eomsd_eomsol2 let "myexit+=$?" +./runtests.mpi.unix procs $np tce_eomccsd_gradient +let "myexit+=$?" ./runtests.mpi.unix procs $np tddftgrad_pyridine_opt let "myexit+=$?" ./runtests.mpi.unix procs $np tddftgrad_phenoxy_radical diff --git a/QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.out b/QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.out new file mode 100644 index 0000000000..dd00a974f6 --- /dev/null +++ b/QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.out @@ -0,0 +1,3079 @@ + argument 1 = /data/edo/nwchem/nwchem-my-master/QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.nw + NWChem w/ OpenMP: maximum threads = 4 + + + +============================== echo of input deck ============================== +# +start h2o + +memory 1500 mb + +echo + +geometry units bohr +O 0.000000000000 0.000000000000 -0.123909374404 +H 0.000000000000 1.429936611037 0.983265845431 +H 0.000000000000 -1.429936611037 0.983265845431 +symmetry c1 +end + +basis +H library sto-3g +O library sto-3g +end + +scf +thresh 1.0e-10 +tol2e 1.0e-10 +singlet +rhf +end + + +tce +ccsd +nroots 1 +end + +task tce gradient +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = durian + program = /data/edo/nwchem/nwchem-my-master/bin/LINUX64/nwchem + date = Tue Jun 20 16:20:07 2023 + + compiled = Tue_Jun_20_15:47:33_2023 + source = /data/edo/nwchem/nwchem-my-master + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-417-g25082d4df8 + ga revision = 5.8.0 + use scalapack = T + input = /data/edo/nwchem/nwchem-my-master/QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.nw + prefix = h2o. + data base = ./h2o.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 49151994 doubles = 375.0 Mbytes + stack = 49151999 doubles = 375.0 Mbytes + global = 98304000 doubles = 750.0 Mbytes (distinct from heap & stack) + total = 196607993 doubles = 1500.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 -0.22143504 + 2 H 1.0000 0.00000000 1.42993661 0.88574018 + 3 H 1.0000 0.00000000 -1.42993661 0.88574018 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1969343804 + + 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 0.95700 + 2 Stretch 1 3 0.95700 + 3 Bend 2 1 3 104.50000 + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 0.00000000 -0.11717839 + H 0.00000000 0.75668992 0.46871355 + H 0.00000000 -0.75668992 0.46871355 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.80847 | 1.80847 + 3 H | 1 O | 1.80847 | 1.80847 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 104.50 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + Basis "ao basis" -> "" (cartesian) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.42525091E+00 0.154329 + 1 S 6.23913730E-01 0.535328 + 1 S 1.68855400E-01 0.444635 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30709320E+02 0.154329 + 1 S 2.38088610E+01 0.535328 + 1 S 6.44360830E+00 0.444635 + + 2 S 5.03315130E+00 -0.099967 + 2 S 1.16959610E+00 0.399513 + 2 S 3.80389000E-01 0.700115 + + 3 P 5.03315130E+00 0.155916 + 3 P 1.16959610E+00 0.607684 + 3 P 3.80389000E-01 0.391957 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + NWChem Numerical Gradients Module + --------------------------------- + + + No. of totally-symmetric internal modes = 3 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./h2o.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + + Forming initial guess at 0.1s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -74.71095592 + + Non-variational initial energy + ------------------------------ + + Total energy = -74.684814 + 1-e energy = -121.789012 + 2-e energy = 37.907264 + HOMO = -0.258571 + LUMO = 0.505624 + + + Starting SCF solution at 0.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-10 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9243513093 6.49D-01 5.52D-01 0.1 + 2 -74.9620756344 1.36D-01 1.01D-01 0.1 + 3 -74.9628872940 2.06D-02 1.64D-02 0.1 + 4 -74.9629054059 5.44D-05 4.16D-05 0.1 + 5 -74.9629054062 2.50D-10 2.07D-10 0.1 + 6 -74.9629054062 3.16D-13 2.99D-13 0.1 + + + Final RHF results + ------------------ + + Total SCF energy = -74.962905406171 + One-electron energy = -122.374423325933 + Two-electron energy = 38.214583539319 + Nuclear repulsion energy = 9.196934380443 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.2417 + 2 -1.2685 + 3 -0.6180 + 4 -0.4531 + 5 -0.3913 + 6 0.6059 + 7 0.7426 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.268536D+00 + MO Center= -6.6D-21, 2.7D-16, 7.3D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.833413 1 O s 1 -0.232776 1 O s + 6 0.158732 2 H s 7 0.158732 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.180077D-01 + MO Center= 5.9D-32, -2.6D-16, 1.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.606480 1 O py 6 0.444999 2 H s + 7 -0.444999 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.530671D-01 + MO Center= -1.7D-19, -9.5D-16, -1.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.776726 1 O pz 2 -0.536987 1 O s + 6 0.277769 2 H s 7 0.277769 3 H s + + Vector 5 Occ=2.000000D+00 E=-3.912735D-01 + MO Center= 2.7D-18, 7.2D-35, -1.2D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 1 O px + + Vector 6 Occ=0.000000D+00 E= 6.059099D-01 + MO Center= -3.7D-20, 1.2D-14, 3.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.885068 1 O s 6 -0.797287 2 H s + 7 -0.797287 3 H s 5 0.742437 1 O pz + + Vector 7 Occ=0.000000D+00 E= 7.425787D-01 + MO Center= -5.8D-34, -1.1D-14, 2.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.990661 1 O py 6 -0.838899 2 H s + 7 0.838899 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.09752564 + + moments of inertia (a.u.) + ------------------ + 6.315769699608 0.000000000000 0.000000000000 + 0.000000000000 2.194332428604 0.000000000000 + 0.000000000000 0.000000000000 4.121437271004 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.37 2.00 1.83 4.54 + 2 H 1 0.82 0.82 + 3 H 1 0.82 0.82 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.679135 0.000000 0.000000 + + 2 2 0 0 -4.530864 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.240264 0.000000 4.089437 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -4.009875 0.000000 1.961339 + + NWChem Extensible Many-Electron Theory Module + --------------------------------------------- + + ====================================================== + This portion of the program was automatically + generated by a Tensor Contraction Engine (TCE). + The development of this portion of the program + and TCE was supported by US Department of Energy, + Office of Science, Office of Basic Energy Science. + TCE is a product of Battelle and PNNL. + Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). + ====================================================== + + General Information + ------------------- + Number of processors : 1 + Wavefunction type : Restricted Hartree-Fock + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of orbitals : 14 + Alpha orbitals : 7 + Beta orbitals : 7 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : singlet + Number of AO functions : 7 + Number of AO shells : 5 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-09 + + Correlation Information + ----------------------- + Calculation type : Coupled-cluster singles & doubles + Perturbative correction : none + Max iterations : 100 + Residual threshold : 0.10D-06 + T(0) DIIS level shift : 0.00D+00 + L(0) DIIS level shift : 0.00D+00 + T(1) DIIS level shift : 0.00D+00 + L(1) DIIS level shift : 0.00D+00 + T(R) DIIS level shift : 0.00D+00 + T(I) DIIS level shift : 0.00D+00 + CC-T/L Amplitude update : 5-th order DIIS + No. of excited states : 1 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Dipole & oscillator str : off + I/O scheme : Global Array Library + L-threshold : 0.10D-06 + EOM-threshold : 0.10D-06 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F + quantumc: F + qrotation: F + pwtce: F + qducc: F + nacto: 0 + nrotv: 0 + nrot: 0 + + Memory Information + ------------------ + Available GA space size is 98303951 doubles + Available MA space size is 98303068 doubles + + Maximum block size 32 doubles + + tile_dim = 5 + + Block Spin Irrep Size Offset Alpha + ------------------------------------------------- + 1 alpha a 5 doubles 0 1 + 2 beta a 5 doubles 5 1 + 3 alpha a 2 doubles 10 3 + 4 beta a 2 doubles 12 3 + + Global array virtual files algorithm will be used + + Parallel file system coherency ......... OK + + Fock matrix recomputed + 1-e file size = 49 + 1-e file name = ./h2o.f1 + Cpu & wall time / sec 0.0 0.0 + + tce_ao2e: fast2e=1 + half-transformed integrals in memory + + 2-e (intermediate) file size = 6223 + 2-e (intermediate) file name = ./h2o.v2i + Cpu & wall time / sec 0.0 0.0 + + tce_mo2e: fast2e=1 + 2-e integrals stored in memory + + 2-e file size = 3922 + 2-e file name = ./h2o.v2 + Cpu & wall time / sec 0.0 0.0 + T1-number-of-tasks 1 + + t1 file size = 10 + t1 file name = ./h2o.t1 + t1 file handle = -999 + T2-number-of-boxes 2 + + t2 file size = 200 + t2 file name = ./h2o.t2 + t2 file handle = -996 +CCSD iterations + --------------------------------------------------------- + Iter Residuum Correlation Cpu Wall + --------------------------------------------------------- +NEW TASK SCHEDULING +CCSD_T1_NTS --- OK +CCSD_T2_NTS --- OK + 1 0.0887686259320 -0.0354710145272 0.0 0.0 + 2 0.0306810444497 -0.0449050469713 0.0 0.0 + 3 0.0118459069589 -0.0477388948448 0.0 0.0 + 4 0.0048581229453 -0.0487166982131 0.0 0.0 + 5 0.0020873282672 -0.0490841436887 0.0 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0000644327646 -0.0493369305362 0.0 0.0 + 7 0.0000206933947 -0.0493364886111 0.0 0.0 + 8 0.0000099080820 -0.0493367377554 0.0 0.0 + 9 0.0000049459631 -0.0493368681808 0.0 0.0 + 10 0.0000024986008 -0.0493369350339 0.0 0.0 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000001656560 -0.0493370018829 0.0 0.0 + 12 0.0000000560529 -0.0493370133147 0.0 0.0 + ----------------------------------------------------------------- + Iterations converged + CCSD correlation energy / hartree = -0.049337013314712 + CCSD total energy / hartree = -75.012242419485744 + + Singles contributions + + Doubles contributions + + Ground-state symmetry is a + + ========================================= + Excited-state calculation ( a symmetry) + ========================================= + Dim. of EOMCC iter. space 500 + + x1 file size = 10 + + x2 file size = 200 + + EOMCCSD SOLVER TYPE 1 + maxdiff = 0.998183380807496 + + No. of initial right vectors 1 + + EOM-CCSD right-hand side iterations + -------------------------------------------------------------- + Residuum Omega / hartree Omega / eV Cpu Wall + -------------------------------------------------------------- + + Iteration 1 using 1 trial vectors +EOMCCSD_X1_NTS --- OK +EOMCCSD_X2_NTS --- OK + 0.3412084923057 0.5111969304435 13.91038 0.0 0.0 + + Iteration 2 using 2 trial vectors + 0.0599987194283 0.4590879290026 12.49242 0.0 0.0 + + Iteration 3 using 3 trial vectors + 0.0240953888449 0.4575683401841 12.45107 0.0 0.0 + + Iteration 4 using 4 trial vectors + 0.0092993199971 0.4574965939311 12.44912 0.0 0.0 + + Iteration 5 using 5 trial vectors + 0.0010734899291 0.4574813935736 12.44871 0.0 0.0 + + Iteration 6 using 6 trial vectors + 0.0002505865968 0.4574806774138 12.44869 0.0 0.0 + + Iteration 7 using 7 trial vectors + 0.0000777895751 0.4574803626554 12.44868 0.0 0.0 + + Iteration 8 using 8 trial vectors + 0.0000034545309 0.4574803637798 12.44868 0.0 0.0 + + Iteration 9 using 9 trial vectors + 0.0000000000000 0.4574803768632 12.44868 0.0 0.0 + -------------------------------------------------------------- + Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.457480376863242 + / eV = 12.448679742802964 + largest EOMCCSD amplitudes: R1 and R2 + + Singles contributions + 6a (alpha) --- 5a (alpha) 0.9501100826 + + Doubles contributions + 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) 0.1035473259 + 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) 0.1309853447 + 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) 0.1309853447 + 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) 0.1035473259 + Reference energy -74.55476204 + + + Saving state for tce with suffix numg + ./h2o.movecs + + Finite difference step 1.00000D-02 + Use five point formula F + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o.movecs + output vectors = ./h2o.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + + Forming initial guess at 0.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-10 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9631637254 5.86D-03 3.35D-03 0.2 + 2 -74.9631654021 2.22D-05 1.28D-05 0.2 + 3 -74.9631654022 6.11D-11 4.27D-11 0.2 + + + Final RHF results + ------------------ + + Total SCF energy = -74.963165402213 + One-electron energy = -122.332176946649 + Two-electron energy = 38.197294010393 + Nuclear repulsion energy = 9.171717534043 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.2417 + 2 -1.2669 + 3 -0.6170 + 4 -0.4522 + 5 -0.3909 + 6 0.6028 + 7 0.7403 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.266938D+00 + MO Center= -3.3D-19, 4.0D-03, 7.1D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.834406 1 O s 1 -0.232895 1 O s + 6 0.159695 2 H s 7 0.157497 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.170183D-01 + MO Center= 2.3D-19, -1.3D-03, 1.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.606043 1 O py 6 0.445065 2 H s + 7 -0.444997 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.521904D-01 + MO Center= -1.4D-17, 1.7D-04, -1.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.776880 1 O pz 2 -0.535433 1 O s + 7 0.280383 3 H s 6 0.276704 2 H s + + Vector 5 Occ=2.000000D+00 E=-3.909243D-01 + MO Center= 1.4D-17, 2.0D-03, -1.2D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 1 O px + + Vector 6 Occ=0.000000D+00 E= 6.028470D-01 + MO Center= -3.7D-20, -2.4D-02, 3.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.880763 1 O s 7 -0.811717 3 H s + 6 -0.779125 2 H s 5 0.740766 1 O pz + + Vector 7 Occ=0.000000D+00 E= 7.402663D-01 + MO Center= 1.0D-21, 2.6D-02, 2.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.989607 1 O py 6 -0.856104 2 H s + 7 0.816320 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00311880 z = -0.09756291 + + moments of inertia (a.u.) + ------------------ + 6.351405249596 0.000000000000 0.000000000000 + 0.000000000000 2.194602954747 0.015342974004 + 0.000000000000 0.015342974004 4.156802294849 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.36 2.00 1.83 4.54 + 2 H 1 0.82 0.82 + 3 H 1 0.82 0.82 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 10.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000302 0.000000 0.026236 + 1 0 0 1 0.677215 0.000000 -0.000313 + + 2 2 0 0 -4.532407 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -3.233881 0.000000 4.124591 + 2 0 1 1 0.000142 0.000000 -0.014128 + 2 0 0 2 -4.012535 0.000000 1.961581 + + NWChem Extensible Many-Electron Theory Module + --------------------------------------------- + + ====================================================== + This portion of the program was automatically + generated by a Tensor Contraction Engine (TCE). + The development of this portion of the program + and TCE was supported by US Department of Energy, + Office of Science, Office of Basic Energy Science. + TCE is a product of Battelle and PNNL. + Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). + ====================================================== + + General Information + ------------------- + Number of processors : 1 + Wavefunction type : Restricted Hartree-Fock + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of orbitals : 14 + Alpha orbitals : 7 + Beta orbitals : 7 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : singlet + Number of AO functions : 7 + Number of AO shells : 5 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-09 + + Correlation Information + ----------------------- + Calculation type : Coupled-cluster singles & doubles + Perturbative correction : none + Max iterations : 100 + Residual threshold : 0.10D-06 + T(0) DIIS level shift : 0.00D+00 + L(0) DIIS level shift : 0.00D+00 + T(1) DIIS level shift : 0.00D+00 + L(1) DIIS level shift : 0.00D+00 + T(R) DIIS level shift : 0.00D+00 + T(I) DIIS level shift : 0.00D+00 + CC-T/L Amplitude update : 5-th order DIIS + No. of excited states : 1 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Dipole & oscillator str : off + I/O scheme : Global Array Library + L-threshold : 0.10D-06 + EOM-threshold : 0.10D-06 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F + quantumc: F + qrotation: F + pwtce: F + qducc: F + nacto: 0 + nrotv: 0 + nrot: 0 + + Memory Information + ------------------ + Available GA space size is 98303951 doubles + Available MA space size is 98303068 doubles + + Maximum block size 32 doubles + + tile_dim = 5 + + Block Spin Irrep Size Offset Alpha + ------------------------------------------------- + 1 alpha a 5 doubles 0 1 + 2 beta a 5 doubles 5 1 + 3 alpha a 2 doubles 10 3 + 4 beta a 2 doubles 12 3 + + Global array virtual files algorithm will be used + + Parallel file system coherency ......... OK + + Fock matrix recomputed + 1-e file size = 49 + 1-e file name = ./h2o.f1 + Cpu & wall time / sec 0.0 0.0 + + tce_ao2e: fast2e=1 + half-transformed integrals in memory + + 2-e (intermediate) file size = 6223 + 2-e (intermediate) file name = ./h2o.v2i + Cpu & wall time / sec 0.0 0.0 + + tce_mo2e: fast2e=1 + 2-e integrals stored in memory + + 2-e file size = 3922 + 2-e file name = ./h2o.v2 + Cpu & wall time / sec 0.0 0.0 + T1-number-of-tasks 1 + + t1 file size = 10 + t1 file name = ./h2o.t1 + t1 file handle = -999 + T2-number-of-boxes 2 + + t2 file size = 200 + t2 file name = ./h2o.t2 + t2 file handle = -996 +CCSD iterations + --------------------------------------------------------- + Iter Residuum Correlation Cpu Wall + --------------------------------------------------------- +NEW TASK SCHEDULING +CCSD_T1_NTS --- OK +CCSD_T2_NTS --- OK + 1 0.0890248020191 -0.0356493255914 0.0 0.0 + 2 0.0308426861772 -0.0451482501343 0.0 0.0 + 3 0.0119368083675 -0.0480078880583 0.0 0.0 + 4 0.0049076781654 -0.0489971427377 0.0 0.0 + 5 0.0021144105803 -0.0493698778643 0.0 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0000652745138 -0.0496275245265 0.0 0.0 + 7 0.0000210564797 -0.0496270802483 0.0 0.0 + 8 0.0000100963930 -0.0496273333032 0.0 0.0 + 9 0.0000050453066 -0.0496274658841 0.0 0.0 + 10 0.0000025517895 -0.0496275340509 0.0 0.0 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000001706008 -0.0496276025518 0.0 0.0 + 12 0.0000000579086 -0.0496276143646 0.0 0.0 + ----------------------------------------------------------------- + Iterations converged + CCSD correlation energy / hartree = -0.049627614364563 + CCSD total energy / hartree = -75.012793016577731 + + Singles contributions + + Doubles contributions + + Ground-state symmetry is a + + ========================================= + Excited-state calculation ( a symmetry) + ========================================= + Dim. of EOMCC iter. space 500 + + x1 file size = 10 + + x2 file size = 200 + + EOMCCSD SOLVER TYPE 1 + maxdiff = 0.994771312842243 + + No. of initial right vectors 1 + + EOM-CCSD right-hand side iterations + -------------------------------------------------------------- + Residuum Omega / hartree Omega / eV Cpu Wall + -------------------------------------------------------------- + + Iteration 1 using 1 trial vectors +EOMCCSD_X1_NTS --- OK +EOMCCSD_X2_NTS --- OK + 0.3415388941211 0.5082275457412 13.82958 0.0 0.0 + + Iteration 2 using 2 trial vectors + 0.0602639748123 0.4558015384650 12.40300 0.0 0.0 + + Iteration 3 using 3 trial vectors + 0.0241951766972 0.4542651994911 12.36119 0.0 0.0 + + Iteration 4 using 4 trial vectors + 0.0096470398360 0.4541916242627 12.35919 0.0 0.0 + + Iteration 5 using 5 trial vectors + 0.0015061496453 0.4541745507119 12.35872 0.0 0.0 + + Iteration 6 using 6 trial vectors + 0.0009074477178 0.4541720038632 12.35865 0.0 0.0 + + Iteration 7 using 7 trial vectors + 0.0012320551593 0.4541685093062 12.35856 0.0 0.0 + + Iteration 8 using 8 trial vectors + 0.0007793706805 0.4541688822181 12.35857 0.0 0.0 + + Iteration 9 using 9 trial vectors + 0.0000177822440 0.4541689802841 12.35857 0.0 0.0 + + Iteration 10 using 10 trial vectors + 0.0000008289038 0.4541689065909 12.35857 0.0 0.0 + + Iteration 11 using 11 trial vectors + 0.0000001957256 0.4541689078374 12.35857 0.0 0.0 + + Iteration 12 using 12 trial vectors + 0.0000000826848 0.4541689078708 12.35857 0.0 0.0 + -------------------------------------------------------------- + Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.454168907870758 + / eV = 12.358570048375595 + largest EOMCCSD amplitudes: R1 and R2 + + Singles contributions + 6a (alpha) --- 5a (alpha) -0.9495582085 + + Doubles contributions + 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) -0.1039531839 + 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) -0.1312282464 + 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) -0.1312282464 + 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) -0.1039531839 + step 1 energy -74.55862411 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o.movecs + output vectors = ./h2o.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + + Forming initial guess at 0.3s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-10 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9625556998 5.93D-03 3.37D-03 0.3 + 2 -74.9625574330 2.24D-05 1.23D-05 0.3 + 3 -74.9625574330 5.48D-11 2.80D-11 0.4 + + + Final RHF results + ------------------ + + Total SCF energy = -74.962557433045 + One-electron energy = -122.416906827113 + Two-electron energy = 38.231954378253 + Nuclear repulsion energy = 9.222395015815 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.2418 + 2 -1.2702 + 3 -0.6190 + 4 -0.4539 + 5 -0.3916 + 6 0.6088 + 7 0.7450 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.270165D+00 + MO Center= -3.0D-19, -4.0D-03, 7.4D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.832406 1 O s 1 -0.232657 1 O s + 7 0.159962 3 H s 6 0.157758 2 H s + + Vector 3 Occ=2.000000D+00 E=-6.189878D-01 + MO Center= -2.1D-19, 1.3D-03, 1.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.606913 1 O py 6 0.444950 2 H s + 7 -0.444967 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.539455D-01 + MO Center= -1.3D-17, -2.2D-04, -1.6D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.776554 1 O pz 2 -0.538519 1 O s + 6 0.278815 2 H s 7 0.275174 3 H s + + Vector 5 Occ=2.000000D+00 E=-3.916303D-01 + MO Center= 1.3D-17, -2.0D-03, -1.2D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 1 O px + + Vector 6 Occ=0.000000D+00 E= 6.088447D-01 + MO Center= -3.7D-20, 2.5D-02, 3.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.888743 1 O s 6 -0.815346 2 H s + 7 -0.782005 3 H s 5 0.743656 1 O pz + + Vector 7 Occ=0.000000D+00 E= 7.450413D-01 + MO Center= -1.1D-21, -2.6D-02, 2.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.991219 1 O py 7 0.861583 3 H s + 6 -0.821035 2 H s + + + center of mass + -------------- + x = 0.00000000 y = -0.00311880 z = -0.09748838 + + moments of inertia (a.u.) + ------------------ + 6.280406408548 0.000000000000 0.000000000000 + 0.000000000000 2.194070406082 -0.015305869865 + 0.000000000000 -0.015305869865 4.086336002466 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.37 2.00 1.83 4.54 + 2 H 1 0.82 0.82 + 3 H 1 0.81 0.81 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 10.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000283 0.000000 -0.026236 + 1 0 0 1 0.681072 0.000000 0.000313 + + 2 2 0 0 -4.529308 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -3.246634 0.000000 4.054672 + 2 0 1 1 -0.000149 0.000000 0.014090 + 2 0 0 2 -4.007189 0.000000 1.961105 + + NWChem Extensible Many-Electron Theory Module + --------------------------------------------- + + ====================================================== + This portion of the program was automatically + generated by a Tensor Contraction Engine (TCE). + The development of this portion of the program + and TCE was supported by US Department of Energy, + Office of Science, Office of Basic Energy Science. + TCE is a product of Battelle and PNNL. + Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). + ====================================================== + + General Information + ------------------- + Number of processors : 1 + Wavefunction type : Restricted Hartree-Fock + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of orbitals : 14 + Alpha orbitals : 7 + Beta orbitals : 7 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : singlet + Number of AO functions : 7 + Number of AO shells : 5 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-09 + + Correlation Information + ----------------------- + Calculation type : Coupled-cluster singles & doubles + Perturbative correction : none + Max iterations : 100 + Residual threshold : 0.10D-06 + T(0) DIIS level shift : 0.00D+00 + L(0) DIIS level shift : 0.00D+00 + T(1) DIIS level shift : 0.00D+00 + L(1) DIIS level shift : 0.00D+00 + T(R) DIIS level shift : 0.00D+00 + T(I) DIIS level shift : 0.00D+00 + CC-T/L Amplitude update : 5-th order DIIS + No. of excited states : 1 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Dipole & oscillator str : off + I/O scheme : Global Array Library + L-threshold : 0.10D-06 + EOM-threshold : 0.10D-06 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F + quantumc: F + qrotation: F + pwtce: F + qducc: F + nacto: 0 + nrotv: 0 + nrot: 0 + + Memory Information + ------------------ + Available GA space size is 98303951 doubles + Available MA space size is 98303068 doubles + + Maximum block size 32 doubles + + tile_dim = 5 + + Block Spin Irrep Size Offset Alpha + ------------------------------------------------- + 1 alpha a 5 doubles 0 1 + 2 beta a 5 doubles 5 1 + 3 alpha a 2 doubles 10 3 + 4 beta a 2 doubles 12 3 + + Global array virtual files algorithm will be used + + Parallel file system coherency ......... OK + + Fock matrix recomputed + 1-e file size = 49 + 1-e file name = ./h2o.f1 + Cpu & wall time / sec 0.0 0.0 + + tce_ao2e: fast2e=1 + half-transformed integrals in memory + + 2-e (intermediate) file size = 6223 + 2-e (intermediate) file name = ./h2o.v2i + Cpu & wall time / sec 0.0 0.0 + + tce_mo2e: fast2e=1 + 2-e integrals stored in memory + + 2-e file size = 3922 + 2-e file name = ./h2o.v2 + Cpu & wall time / sec 0.0 0.0 + T1-number-of-tasks 1 + + t1 file size = 10 + t1 file name = ./h2o.t1 + t1 file handle = -999 + T2-number-of-boxes 2 + + t2 file size = 200 + t2 file name = ./h2o.t2 + t2 file handle = -996 +CCSD iterations + --------------------------------------------------------- + Iter Residuum Correlation Cpu Wall + --------------------------------------------------------- +NEW TASK SCHEDULING +CCSD_T1_NTS --- OK +CCSD_T2_NTS --- OK + 1 0.0885149387240 -0.0352952658270 0.0 0.0 + 2 0.0305220261877 -0.0446655084433 0.0 0.0 + 3 0.0117568810542 -0.0474741022711 0.0 0.0 + 4 0.0048097576848 -0.0484407386712 0.0 0.0 + 5 0.0020609821498 -0.0488030435406 0.0 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0000636742064 -0.0490511351606 0.0 0.0 + 7 0.0000203813750 -0.0490506951789 0.0 0.0 + 8 0.0000097469795 -0.0490509404608 0.0 0.0 + 9 0.0000048611601 -0.0490510687993 0.0 0.0 + 10 0.0000024532918 -0.0490511344024 0.0 0.0 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000001611289 -0.0490511997146 0.0 0.0 + 12 0.0000000543553 -0.0490512107957 0.0 0.0 + ----------------------------------------------------------------- + Iterations converged + CCSD correlation energy / hartree = -0.049051210795737 + CCSD total energy / hartree = -75.011608643840745 + + Singles contributions + + Doubles contributions + + Ground-state symmetry is a + + ========================================= + Excited-state calculation ( a symmetry) + ========================================= + Dim. of EOMCC iter. space 500 + + x1 file size = 10 + + x2 file size = 200 + + EOMCCSD SOLVER TYPE 1 + maxdiff = 1.00147495362803 + + No. of initial right vectors 1 + + EOM-CCSD right-hand side iterations + -------------------------------------------------------------- + Residuum Omega / hartree Omega / eV Cpu Wall + -------------------------------------------------------------- + + Iteration 1 using 1 trial vectors +EOMCCSD_X1_NTS --- OK +EOMCCSD_X2_NTS --- OK + 0.3408665405730 0.5140211265574 13.98723 0.0 0.0 + + Iteration 2 using 2 trial vectors + 0.0598327127294 0.4622073690302 12.57731 0.0 0.0 + + Iteration 3 using 3 trial vectors + 0.0240851999525 0.4606964382577 12.53619 0.0 0.0 + + Iteration 4 using 4 trial vectors + 0.0094988109684 0.4606233195370 12.53420 0.0 0.0 + + Iteration 5 using 5 trial vectors + 0.0014975705028 0.4606062565648 12.53374 0.0 0.0 + + Iteration 6 using 6 trial vectors + 0.0009510113672 0.4606035554062 12.53367 0.0 0.0 + + Iteration 7 using 7 trial vectors + 0.0012552460306 0.4605999456310 12.53357 0.0 0.0 + + Iteration 8 using 8 trial vectors + 0.0007914041966 0.4606003214614 12.53358 0.0 0.0 + + Iteration 9 using 9 trial vectors + 0.0000178210022 0.4606004209230 12.53358 0.0 0.0 + + Iteration 10 using 10 trial vectors + 0.0000008136892 0.4606003489917 12.53358 0.0 0.0 + + Iteration 11 using 11 trial vectors + 0.0000001984580 0.4606003501586 12.53358 0.0 0.0 + + Iteration 12 using 12 trial vectors + 0.0000000817460 0.4606003501961 12.53358 0.0 0.0 + -------------------------------------------------------------- + Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.460600350196055 + / eV = 12.533578572983570 + largest EOMCCSD amplitudes: R1 and R2 + + Singles contributions + 6a (alpha) --- 5a (alpha) -0.9504522478 + + Doubles contributions + 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) -0.1028352174 + 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) -0.1303934030 + 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) -0.1303934030 + 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) -0.1028352174 + step -1 energy -74.55100829 + gradient -0.380791 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o.movecs + output vectors = ./h2o.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + + Forming initial guess at 0.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-10 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9629953038 7.53D-03 5.77D-03 0.5 + 2 -74.9629983542 2.48D-05 1.91D-05 0.5 + 3 -74.9629983543 4.48D-11 2.74D-11 0.5 + + + Final RHF results + ------------------ + + Total SCF energy = -74.962998354276 + One-electron energy = -122.350846960920 + Two-electron energy = 38.204980176793 + Nuclear repulsion energy = 9.182868429852 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.2417 + 2 -1.2676 + 3 -0.6175 + 4 -0.4525 + 5 -0.3911 + 6 0.6040 + 7 0.7415 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.267643D+00 + MO Center= 4.3D-19, -6.8D-03, 7.2D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.833957 1 O s 1 -0.232842 1 O s + 7 0.160546 3 H s 6 0.156765 2 H s + + Vector 3 Occ=2.000000D+00 E=-6.174662D-01 + MO Center= -1.7D-19, 2.2D-03, 1.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.606206 1 O py 6 0.444945 2 H s + 7 -0.445042 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.525435D-01 + MO Center= 1.9D-17, -3.1D-04, -1.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.776834 1 O pz 2 -0.536049 1 O s + 6 0.281345 2 H s 7 0.275037 3 H s + + Vector 5 Occ=2.000000D+00 E=-3.910721D-01 + MO Center= -1.9D-17, -3.4D-03, -1.2D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 1 O px + + Vector 6 Occ=0.000000D+00 E= 6.040127D-01 + MO Center= -3.6D-20, 4.2D-02, 3.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.881913 1 O s 6 -0.823773 2 H s + 7 -0.767580 3 H s 5 0.740877 1 O pz + + Vector 7 Occ=0.000000D+00 E= 7.414858D-01 + MO Center= -1.9D-21, -4.5D-02, 2.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.989521 1 O py 7 0.871308 3 H s + 6 -0.802746 2 H s + + + center of mass + -------------- + x = 0.00000000 y = -0.00536121 z = -0.09746334 + + moments of inertia (a.u.) + ------------------ + 6.336026088902 0.000000000000 0.000000000000 + 0.000000000000 2.193899799168 -0.026358638298 + 0.000000000000 -0.026358638298 4.142126289734 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.37 2.00 1.83 4.54 + 2 H 1 0.82 0.82 + 3 H 1 0.82 0.82 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000512 0.000000 -0.045099 + 1 0 0 1 0.678037 0.000000 0.000524 + + 2 2 0 0 -4.531717 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -3.236366 0.000000 4.110153 + 2 0 1 1 -0.000246 0.000000 0.024267 + 2 0 0 2 -4.011394 0.000000 1.960954 + + NWChem Extensible Many-Electron Theory Module + --------------------------------------------- + + ====================================================== + This portion of the program was automatically + generated by a Tensor Contraction Engine (TCE). + The development of this portion of the program + and TCE was supported by US Department of Energy, + Office of Science, Office of Basic Energy Science. + TCE is a product of Battelle and PNNL. + Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). + ====================================================== + + General Information + ------------------- + Number of processors : 1 + Wavefunction type : Restricted Hartree-Fock + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of orbitals : 14 + Alpha orbitals : 7 + Beta orbitals : 7 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : singlet + Number of AO functions : 7 + Number of AO shells : 5 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-09 + + Correlation Information + ----------------------- + Calculation type : Coupled-cluster singles & doubles + Perturbative correction : none + Max iterations : 100 + Residual threshold : 0.10D-06 + T(0) DIIS level shift : 0.00D+00 + L(0) DIIS level shift : 0.00D+00 + T(1) DIIS level shift : 0.00D+00 + L(1) DIIS level shift : 0.00D+00 + T(R) DIIS level shift : 0.00D+00 + T(I) DIIS level shift : 0.00D+00 + CC-T/L Amplitude update : 5-th order DIIS + No. of excited states : 1 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Dipole & oscillator str : off + I/O scheme : Global Array Library + L-threshold : 0.10D-06 + EOM-threshold : 0.10D-06 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F + quantumc: F + qrotation: F + pwtce: F + qducc: F + nacto: 0 + nrotv: 0 + nrot: 0 + + Memory Information + ------------------ + Available GA space size is 98303951 doubles + Available MA space size is 98303068 doubles + + Maximum block size 32 doubles + + tile_dim = 5 + + Block Spin Irrep Size Offset Alpha + ------------------------------------------------- + 1 alpha a 5 doubles 0 1 + 2 beta a 5 doubles 5 1 + 3 alpha a 2 doubles 10 3 + 4 beta a 2 doubles 12 3 + + Global array virtual files algorithm will be used + + Parallel file system coherency ......... OK + + Fock matrix recomputed + 1-e file size = 49 + 1-e file name = ./h2o.f1 + Cpu & wall time / sec 0.0 0.0 + + tce_ao2e: fast2e=1 + half-transformed integrals in memory + + 2-e (intermediate) file size = 6223 + 2-e (intermediate) file name = ./h2o.v2i + Cpu & wall time / sec 0.0 0.0 + + tce_mo2e: fast2e=1 + 2-e integrals stored in memory + + 2-e file size = 3922 + 2-e file name = ./h2o.v2 + Cpu & wall time / sec 0.0 0.0 + T1-number-of-tasks 1 + + t1 file size = 10 + t1 file name = ./h2o.t1 + t1 file handle = -999 + T2-number-of-boxes 2 + + t2 file size = 200 + t2 file name = ./h2o.t2 + t2 file handle = -996 +CCSD iterations + --------------------------------------------------------- + Iter Residuum Correlation Cpu Wall + --------------------------------------------------------- +NEW TASK SCHEDULING +CCSD_T1_NTS --- OK +CCSD_T2_NTS --- OK + 1 0.0889146955195 -0.0355706235820 0.0 0.0 + 2 0.0307738847440 -0.0450415300846 0.0 0.0 + 3 0.0118982878969 -0.0478901695423 0.0 0.0 + 4 0.0048867604299 -0.0488745663316 0.0 0.0 + 5 0.0021030277356 -0.0492450628098 0.0 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0000649969764 -0.0495006597096 0.0 0.0 + 7 0.0000209552999 -0.0495002159555 0.0 0.0 + 8 0.0000100451743 -0.0495004674061 0.0 0.0 + 9 0.0000050186275 -0.0495005991645 0.0 0.0 + 10 0.0000025376293 -0.0495006668444 0.0 0.0 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000001688303 -0.0495007347565 0.0 0.0 + 12 0.0000000572413 -0.0495007464258 0.0 0.0 + ----------------------------------------------------------------- + Iterations converged + CCSD correlation energy / hartree = -0.049500746425800 + CCSD total energy / hartree = -75.012499100701490 + + Singles contributions + + Doubles contributions + + Ground-state symmetry is a + + ========================================= + Excited-state calculation ( a symmetry) + ========================================= + Dim. of EOMCC iter. space 500 + + x1 file size = 10 + + x2 file size = 200 + + EOMCCSD SOLVER TYPE 1 + maxdiff = 0.996084799330421 + + No. of initial right vectors 1 + + EOM-CCSD right-hand side iterations + -------------------------------------------------------------- + Residuum Omega / hartree Omega / eV Cpu Wall + -------------------------------------------------------------- + + Iteration 1 using 1 trial vectors +EOMCCSD_X1_NTS --- OK +EOMCCSD_X2_NTS --- OK + 0.3413900966601 0.5093273521245 13.85951 0.0 0.0 + + Iteration 2 using 2 trial vectors + 0.0602670341297 0.4570147739690 12.43601 0.0 0.0 + + Iteration 3 using 3 trial vectors + 0.0242556313118 0.4554763348834 12.39415 0.0 0.0 + + Iteration 4 using 4 trial vectors + 0.0101315915340 0.4553997698749 12.39206 0.0 0.0 + + Iteration 5 using 5 trial vectors + 0.0022737828745 0.4553789321398 12.39150 0.0 0.0 + + Iteration 6 using 6 trial vectors + 0.0017175628081 0.4553711442134 12.39128 0.0 0.0 + + Iteration 7 using 7 trial vectors + 0.0015488732668 0.4553639796103 12.39109 0.0 0.0 + + Iteration 8 using 8 trial vectors + 0.0007880253274 0.4553645076713 12.39110 0.0 0.0 + + Iteration 9 using 9 trial vectors + 0.0000191267874 0.4553646117841 12.39111 0.0 0.0 + + Iteration 10 using 10 trial vectors + 0.0000013698004 0.4553645398419 12.39110 0.0 0.0 + + Iteration 11 using 11 trial vectors + 0.0000003317790 0.4553645430336 12.39110 0.0 0.0 + + Iteration 12 using 12 trial vectors + 0.0000001409245 0.4553645431276 12.39110 0.0 0.0 + + Iteration 13 using 13 trial vectors + 0.0000000649107 0.4553645430857 12.39110 0.0 0.0 + -------------------------------------------------------------- + Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.455364543085687 + / eV = 12.391104951800138 + largest EOMCCSD amplitudes: R1 and R2 + + Singles contributions + 6a (alpha) --- 5a (alpha) 0.9495600006 + + Doubles contributions + 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) 0.1034161770 + 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) 0.1307076910 + 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) 0.1307076910 + 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) 0.1034161770 + step 2 energy -74.55713456 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o.movecs + output vectors = ./h2o.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + + Forming initial guess at 0.6s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-10 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9626600097 7.60D-03 5.79D-03 0.6 + 2 -74.9626631468 2.52D-05 1.92D-05 0.6 + 3 -74.9626631469 4.47D-11 3.24D-11 0.6 + + + Final RHF results + ------------------ + + Total SCF energy = -74.962663146869 + One-electron energy = -122.398453831279 + Two-electron energy = 38.224347582481 + Nuclear repulsion energy = 9.211443101929 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.2418 + 2 -1.2695 + 3 -0.6185 + 4 -0.4536 + 5 -0.3915 + 6 0.6074 + 7 0.7441 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.269488D+00 + MO Center= 3.3D-19, 6.8D-03, 7.3D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.832826 1 O s 1 -0.232706 1 O s + 6 0.160693 2 H s 7 0.156907 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.185353D-01 + MO Center= 1.4D-19, -2.2D-03, 1.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.606730 1 O py 6 0.444992 2 H s + 7 -0.444942 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.535893D-01 + MO Center= 1.4D-17, 3.6D-04, -1.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.776575 1 O pz 2 -0.537859 1 O s + 7 0.280484 3 H s 6 0.274209 2 H s + + Vector 5 Occ=2.000000D+00 E=-3.914878D-01 + MO Center= -1.4D-17, 3.4D-03, -1.2D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 1 O px + + Vector 6 Occ=0.000000D+00 E= 6.074293D-01 + MO Center= -3.8D-20, -4.2D-02, 3.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.886334 1 O s 7 -0.825953 3 H s + 6 -0.768989 2 H s 5 0.742626 1 O pz + + Vector 7 Occ=0.000000D+00 E= 7.441044D-01 + MO Center= 1.7D-21, 4.5D-02, 2.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.990347 1 O py 6 -0.874576 2 H s + 7 0.805235 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00536121 z = -0.09758795 + + moments of inertia (a.u.) + ------------------ + 6.295923771883 0.000000000000 0.000000000000 + 0.000000000000 2.194790183377 0.026326772056 + 0.000000000000 0.026326772056 4.101133588506 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.37 2.00 1.83 4.54 + 2 H 1 0.81 0.81 + 3 H 1 0.82 0.82 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000494 0.000000 0.045099 + 1 0 0 1 0.680269 0.000000 -0.000524 + + 2 2 0 0 -4.529988 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -3.244108 0.000000 4.069478 + 2 0 1 1 0.000253 0.000000 -0.024240 + 2 0 0 2 -4.008331 0.000000 1.961750 + + NWChem Extensible Many-Electron Theory Module + --------------------------------------------- + + ====================================================== + This portion of the program was automatically + generated by a Tensor Contraction Engine (TCE). + The development of this portion of the program + and TCE was supported by US Department of Energy, + Office of Science, Office of Basic Energy Science. + TCE is a product of Battelle and PNNL. + Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). + ====================================================== + + General Information + ------------------- + Number of processors : 1 + Wavefunction type : Restricted Hartree-Fock + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of orbitals : 14 + Alpha orbitals : 7 + Beta orbitals : 7 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : singlet + Number of AO functions : 7 + Number of AO shells : 5 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-09 + + Correlation Information + ----------------------- + Calculation type : Coupled-cluster singles & doubles + Perturbative correction : none + Max iterations : 100 + Residual threshold : 0.10D-06 + T(0) DIIS level shift : 0.00D+00 + L(0) DIIS level shift : 0.00D+00 + T(1) DIIS level shift : 0.00D+00 + L(1) DIIS level shift : 0.00D+00 + T(R) DIIS level shift : 0.00D+00 + T(I) DIIS level shift : 0.00D+00 + CC-T/L Amplitude update : 5-th order DIIS + No. of excited states : 1 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Dipole & oscillator str : off + I/O scheme : Global Array Library + L-threshold : 0.10D-06 + EOM-threshold : 0.10D-06 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F + quantumc: F + qrotation: F + pwtce: F + qducc: F + nacto: 0 + nrotv: 0 + nrot: 0 + + Memory Information + ------------------ + Available GA space size is 98303951 doubles + Available MA space size is 98303068 doubles + + Maximum block size 32 doubles + + tile_dim = 5 + + Block Spin Irrep Size Offset Alpha + ------------------------------------------------- + 1 alpha a 5 doubles 0 1 + 2 beta a 5 doubles 5 1 + 3 alpha a 2 doubles 10 3 + 4 beta a 2 doubles 12 3 + + Global array virtual files algorithm will be used + + Parallel file system coherency ......... OK + + Fock matrix recomputed + 1-e file size = 49 + 1-e file name = ./h2o.f1 + Cpu & wall time / sec 0.0 0.0 + + tce_ao2e: fast2e=1 + half-transformed integrals in memory + + 2-e (intermediate) file size = 6223 + 2-e (intermediate) file name = ./h2o.v2i + Cpu & wall time / sec 0.0 0.0 + + tce_mo2e: fast2e=1 + 2-e integrals stored in memory + + 2-e file size = 3922 + 2-e file name = ./h2o.v2 + Cpu & wall time / sec 0.0 0.0 + T1-number-of-tasks 1 + + t1 file size = 10 + t1 file name = ./h2o.t1 + t1 file handle = -999 + T2-number-of-boxes 2 + + t2 file size = 200 + t2 file name = ./h2o.t2 + t2 file handle = -996 +CCSD iterations + --------------------------------------------------------- + Iter Residuum Correlation Cpu Wall + --------------------------------------------------------- +NEW TASK SCHEDULING +CCSD_T1_NTS --- OK +CCSD_T2_NTS --- OK + 1 0.0886277774157 -0.0353748839114 0.0 0.0 + 2 0.0305934317508 -0.0447738171065 0.0 0.0 + 3 0.0117969884691 -0.0475937622502 0.0 0.0 + 4 0.0048315068543 -0.0485654236744 0.0 0.0 + 5 0.0020727830296 -0.0489300416568 0.0 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0000640804290 -0.0491802386353 0.0 0.0 + 7 0.0000205642190 -0.0491797972917 0.0 0.0 + 8 0.0000098424259 -0.0491800442058 0.0 0.0 + 9 0.0000049117442 -0.0491801734649 0.0 0.0 + 10 0.0000024804612 -0.0491802396401 0.0 0.0 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000001633993 -0.0491803056878 0.0 0.0 + 12 0.0000000551977 -0.0491803169406 0.0 0.0 + ----------------------------------------------------------------- + Iterations converged + CCSD correlation energy / hartree = -0.049180316940584 + CCSD total energy / hartree = -75.011843463809086 + + Singles contributions + + Doubles contributions + + Ground-state symmetry is a + + ========================================= + Excited-state calculation ( a symmetry) + ========================================= + Dim. of EOMCC iter. space 500 + + x1 file size = 10 + + x2 file size = 200 + + EOMCCSD SOLVER TYPE 1 + maxdiff = 0.999917173084198 + + No. of initial right vectors 1 + + EOM-CCSD right-hand side iterations + -------------------------------------------------------------- + Residuum Omega / hartree Omega / eV Cpu Wall + -------------------------------------------------------------- + + Iteration 1 using 1 trial vectors +EOMCCSD_X1_NTS --- OK +EOMCCSD_X2_NTS --- OK + 0.3409890230500 0.5126230900742 13.94919 0.0 0.0 + + Iteration 2 using 2 trial vectors + 0.0600208383630 0.4606593522696 12.53518 0.0 0.0 + + Iteration 3 using 3 trial vectors + 0.0241978991113 0.4591350919048 12.49371 0.0 0.0 + + Iteration 4 using 4 trial vectors + 0.0100621689357 0.4590587153781 12.49163 0.0 0.0 + + Iteration 5 using 5 trial vectors + 0.0022947908298 0.4590377539535 12.49106 0.0 0.0 + + Iteration 6 using 6 trial vectors + 0.0017638717266 0.4590295971410 12.49084 0.0 0.0 + + Iteration 7 using 7 trial vectors + 0.0015562304055 0.4590223401205 12.49064 0.0 0.0 + + Iteration 8 using 8 trial vectors + 0.0007953846599 0.4590228712928 12.49065 0.0 0.0 + + Iteration 9 using 9 trial vectors + 0.0000191561039 0.4590229767281 12.49066 0.0 0.0 + + Iteration 10 using 10 trial vectors + 0.0000013583204 0.4590229055719 12.49065 0.0 0.0 + + Iteration 11 using 11 trial vectors + 0.0000003344735 0.4590229086578 12.49065 0.0 0.0 + + Iteration 12 using 12 trial vectors + 0.0000001402019 0.4590229087587 12.49065 0.0 0.0 + + Iteration 13 using 13 trial vectors + 0.0000000643406 0.4590229087202 12.49065 0.0 0.0 + -------------------------------------------------------------- + Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.459022908720211 + / eV = 12.490654188159805 + largest EOMCCSD amplitudes: R1 and R2 + + Singles contributions + 6a (alpha) --- 5a (alpha) 0.9500595319 + + Doubles contributions + 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) 0.1027768415 + 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) 0.1302360443 + 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) 0.1302360443 + 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) 0.1027768415 + step -2 energy -74.55282056 + gradient -0.215700 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o.movecs + output vectors = ./h2o.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + + Forming initial guess at 0.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-10 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9636115703 9.70D-03 8.27D-03 0.7 + 2 -74.9636237446 5.71D-05 3.54D-05 0.7 + 3 -74.9636237449 1.48D-09 1.10D-09 0.7 + 4 -74.9636237449 1.95D-12 1.40D-12 0.7 + + + Final RHF results + ------------------ + + Total SCF energy = -74.963623744903 + One-electron energy = -122.306343897301 + Two-electron energy = 38.182435450773 + Nuclear repulsion energy = 9.160284701624 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.2431 + 2 -1.2672 + 3 -0.6149 + 4 -0.4541 + 5 -0.3915 + 6 0.6030 + 7 0.7361 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.267234D+00 + MO Center= -6.5D-21, -8.4D-05, 6.8D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.834742 1 O s 1 -0.232883 1 O s + 6 0.158329 2 H s 7 0.158376 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.149100D-01 + MO Center= -4.6D-25, 2.6D-05, 1.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.607213 1 O py 6 0.445612 2 H s + 7 -0.445615 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.540574D-01 + MO Center= -1.7D-19, -2.9D-06, -1.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.773934 1 O pz 2 -0.537535 1 O s + 6 0.280078 2 H s 7 0.279998 3 H s + + Vector 5 Occ=2.000000D+00 E=-3.914741D-01 + MO Center= 2.1D-19, -4.2D-05, -1.2D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 1 O px + + Vector 6 Occ=0.000000D+00 E= 6.030394D-01 + MO Center= -3.7D-20, 5.3D-04, 3.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.876716 1 O s 6 -0.794067 2 H s + 7 -0.793354 3 H s 5 0.745529 1 O pz + + Vector 7 Occ=0.000000D+00 E= 7.360868D-01 + MO Center= -6.9D-25, -5.6D-04, 2.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.986596 1 O py 6 -0.835288 2 H s + 7 0.836151 3 H s + + + center of mass + -------------- + x = 0.00000000 y = -0.00006627 z = -0.10431955 + + moments of inertia (a.u.) + ------------------ + 6.364577064517 0.000000000000 0.000000000000 + 0.000000000000 2.243145059415 -0.000328261993 + 0.000000000000 -0.000328261993 4.121432005103 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.36 2.00 1.83 4.53 + 2 H 1 0.82 0.82 + 3 H 1 0.82 0.82 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000007 0.000000 -0.000558 + 1 0 0 1 0.678627 0.000000 -0.057151 + + 2 2 0 0 -4.533861 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -3.253303 0.000000 4.089432 + 2 0 1 1 -0.000003 0.000000 0.000305 + 2 0 0 2 -4.011750 0.000000 2.005296 + + NWChem Extensible Many-Electron Theory Module + --------------------------------------------- + + ====================================================== + This portion of the program was automatically + generated by a Tensor Contraction Engine (TCE). + The development of this portion of the program + and TCE was supported by US Department of Energy, + Office of Science, Office of Basic Energy Science. + TCE is a product of Battelle and PNNL. + Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). + ====================================================== + + General Information + ------------------- + Number of processors : 1 + Wavefunction type : Restricted Hartree-Fock + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of orbitals : 14 + Alpha orbitals : 7 + Beta orbitals : 7 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : singlet + Number of AO functions : 7 + Number of AO shells : 5 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-09 + + Correlation Information + ----------------------- + Calculation type : Coupled-cluster singles & doubles + Perturbative correction : none + Max iterations : 100 + Residual threshold : 0.10D-06 + T(0) DIIS level shift : 0.00D+00 + L(0) DIIS level shift : 0.00D+00 + T(1) DIIS level shift : 0.00D+00 + L(1) DIIS level shift : 0.00D+00 + T(R) DIIS level shift : 0.00D+00 + T(I) DIIS level shift : 0.00D+00 + CC-T/L Amplitude update : 5-th order DIIS + No. of excited states : 1 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Dipole & oscillator str : off + I/O scheme : Global Array Library + L-threshold : 0.10D-06 + EOM-threshold : 0.10D-06 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F + quantumc: F + qrotation: F + pwtce: F + qducc: F + nacto: 0 + nrotv: 0 + nrot: 0 + + Memory Information + ------------------ + Available GA space size is 98303951 doubles + Available MA space size is 98303068 doubles + + Maximum block size 32 doubles + + tile_dim = 5 + + Block Spin Irrep Size Offset Alpha + ------------------------------------------------- + 1 alpha a 5 doubles 0 1 + 2 beta a 5 doubles 5 1 + 3 alpha a 2 doubles 10 3 + 4 beta a 2 doubles 12 3 + + Global array virtual files algorithm will be used + + Parallel file system coherency ......... OK + + Fock matrix recomputed + 1-e file size = 49 + 1-e file name = ./h2o.f1 + Cpu & wall time / sec 0.0 0.0 + + tce_ao2e: fast2e=1 + half-transformed integrals in memory + + 2-e (intermediate) file size = 6223 + 2-e (intermediate) file name = ./h2o.v2i + Cpu & wall time / sec 0.0 0.0 + + tce_mo2e: fast2e=1 + 2-e integrals stored in memory + + 2-e file size = 3922 + 2-e file name = ./h2o.v2 + Cpu & wall time / sec 0.0 0.0 + T1-number-of-tasks 1 + + t1 file size = 10 + t1 file name = ./h2o.t1 + t1 file handle = -999 + T2-number-of-boxes 2 + + t2 file size = 200 + t2 file name = ./h2o.t2 + t2 file handle = -996 +CCSD iterations + --------------------------------------------------------- + Iter Residuum Correlation Cpu Wall + --------------------------------------------------------- +NEW TASK SCHEDULING +CCSD_T1_NTS --- OK +CCSD_T2_NTS --- OK + 1 0.0891599164061 -0.0358882565408 0.0 0.0 + 2 0.0309278294230 -0.0454397732922 0.0 0.0 + 3 0.0119830147438 -0.0483143600803 0.0 0.0 + 4 0.0049278849372 -0.0493094283049 0.0 0.0 + 5 0.0021215539692 -0.0496846252875 0.0 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0000651015222 -0.0499439405077 0.0 0.0 + 7 0.0000208044329 -0.0499434948355 0.0 0.0 + 8 0.0000099517749 -0.0499437432673 0.0 0.0 + 9 0.0000049682719 -0.0499438723611 0.0 0.0 + 10 0.0000025110984 -0.0499439386711 0.0 0.0 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000001693216 -0.0499440052010 0.0 0.0 + 12 0.0000000571873 -0.0499440170328 0.0 0.0 + ----------------------------------------------------------------- + Iterations converged + CCSD correlation energy / hartree = -0.049944017032844 + CCSD total energy / hartree = -75.013567761936145 + + Singles contributions + + Doubles contributions + + Ground-state symmetry is a + + ========================================= + Excited-state calculation ( a symmetry) + ========================================= + Dim. of EOMCC iter. space 500 + + x1 file size = 10 + + x2 file size = 200 + + EOMCCSD SOLVER TYPE 1 + maxdiff = 0.995513470550324 + + No. of initial right vectors 1 + + EOM-CCSD right-hand side iterations + -------------------------------------------------------------- + Residuum Omega / hartree Omega / eV Cpu Wall + -------------------------------------------------------------- + + Iteration 1 using 1 trial vectors +EOMCCSD_X1_NTS --- OK +EOMCCSD_X2_NTS --- OK + 0.3408234800667 0.5082741302457 13.83085 0.0 0.0 + + Iteration 2 using 2 trial vectors + 0.0601429317067 0.4558705671379 12.40487 0.0 0.0 + + Iteration 3 using 3 trial vectors + 0.0242548285684 0.4543302543530 12.36296 0.0 0.0 + + Iteration 4 using 4 trial vectors + 0.0093575705198 0.4542584354798 12.36101 0.0 0.0 + + Iteration 5 using 5 trial vectors + 0.0010781931713 0.4542431850857 12.36059 0.0 0.0 + + Iteration 6 using 6 trial vectors + 0.0002535938442 0.4542423586141 12.36057 0.0 0.0 + + Iteration 7 using 7 trial vectors + 0.0000810200448 0.4542420223587 12.36056 0.0 0.0 + + Iteration 8 using 8 trial vectors + 0.0000215546968 0.4542420228146 12.36056 0.0 0.0 + + Iteration 9 using 9 trial vectors + 0.0000131739369 0.4542420929995 12.36056 0.0 0.0 + + Iteration 10 using 10 trial vectors + 0.0000000189042 0.4542420370400 12.36056 0.0 0.0 + -------------------------------------------------------------- + Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.454242037039987 + / eV = 12.360559995165957 + largest EOMCCSD amplitudes: R1 and R2 + + Singles contributions + 6a (alpha) --- 5a (alpha) 0.9494832164 + + Doubles contributions + 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) 0.1041302666 + 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) 0.1317324418 + 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) 0.1317324418 + 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) 0.1041302666 + step 3 energy -74.55932572 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o.movecs + output vectors = ./h2o.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + + Forming initial guess at 0.8s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 0.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-10 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9620751899 9.75D-03 8.33D-03 0.8 + 2 -74.9620875439 4.25D-05 2.79D-05 0.8 + 3 -74.9620875440 1.31D-09 9.67D-10 0.8 + 4 -74.9620875440 1.38D-12 8.31D-13 0.9 + + + Final RHF results + ------------------ + + Total SCF energy = -74.962087544032 + One-electron energy = -122.442506830236 + Two-electron energy = 38.246784783753 + Nuclear repulsion energy = 9.233634502450 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.2404 + 2 -1.2698 + 3 -0.6211 + 4 -0.4521 + 5 -0.3911 + 6 0.6087 + 7 0.7491 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.269824D+00 + MO Center= -1.7D-22, 8.5D-05, 7.7D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.832099 1 O s 1 -0.232674 1 O s + 6 0.159129 2 H s 7 0.159082 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.211059D-01 + MO Center= 4.3D-25, -2.9D-05, 1.4D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.605777 1 O py 6 0.444365 2 H s + 7 -0.444366 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.520554D-01 + MO Center= -4.1D-21, 5.3D-06, -1.6D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.779539 1 O pz 2 -0.536343 1 O s + 6 0.275444 2 H s 7 0.275520 3 H s + + Vector 5 Occ=2.000000D+00 E=-3.910697D-01 + MO Center= 5.1D-21, 4.2D-05, -1.1D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 1 O px + + Vector 6 Occ=0.000000D+00 E= 6.087449D-01 + MO Center= -9.1D-22, -5.1D-04, 3.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.893450 1 O s 6 -0.800516 2 H s + 7 -0.801205 3 H s 5 0.739259 1 O pz + + Vector 7 Occ=0.000000D+00 E= 7.491090D-01 + MO Center= 6.4D-25, 5.5D-04, 2.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.994752 1 O py 6 -0.842547 2 H s + 7 0.841702 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00006627 z = -0.09073174 + + moments of inertia (a.u.) + ------------------ + 6.267499348935 0.000000000000 0.000000000000 + 0.000000000000 2.146056760929 0.000323024097 + 0.000000000000 0.000323024097 4.121442588006 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.37 2.00 1.83 4.55 + 2 H 1 0.81 0.81 + 3 H 1 0.81 0.81 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000006 0.000000 0.000558 + 1 0 0 1 0.679559 0.000000 0.057151 + + 2 2 0 0 -4.527856 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -3.227110 0.000000 4.089443 + 2 0 1 1 0.000003 0.000000 -0.000294 + 2 0 0 2 -4.007966 0.000000 1.918516 + + NWChem Extensible Many-Electron Theory Module + --------------------------------------------- + + ====================================================== + This portion of the program was automatically + generated by a Tensor Contraction Engine (TCE). + The development of this portion of the program + and TCE was supported by US Department of Energy, + Office of Science, Office of Basic Energy Science. + TCE is a product of Battelle and PNNL. + Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). + ====================================================== + + General Information + ------------------- + Number of processors : 1 + Wavefunction type : Restricted Hartree-Fock + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of orbitals : 14 + Alpha orbitals : 7 + Beta orbitals : 7 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : singlet + Number of AO functions : 7 + Number of AO shells : 5 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-09 + + Correlation Information + ----------------------- + Calculation type : Coupled-cluster singles & doubles + Perturbative correction : none + Max iterations : 100 + Residual threshold : 0.10D-06 + T(0) DIIS level shift : 0.00D+00 + L(0) DIIS level shift : 0.00D+00 + T(1) DIIS level shift : 0.00D+00 + L(1) DIIS level shift : 0.00D+00 + T(R) DIIS level shift : 0.00D+00 + T(I) DIIS level shift : 0.00D+00 + CC-T/L Amplitude update : 5-th order DIIS + No. of excited states : 1 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Dipole & oscillator str : off + I/O scheme : Global Array Library + L-threshold : 0.10D-06 + EOM-threshold : 0.10D-06 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F + quantumc: F + qrotation: F + pwtce: F + qducc: F + nacto: 0 + nrotv: 0 + nrot: 0 + + Memory Information + ------------------ + Available GA space size is 98303951 doubles + Available MA space size is 98303068 doubles + + Maximum block size 32 doubles + + tile_dim = 5 + + Block Spin Irrep Size Offset Alpha + ------------------------------------------------- + 1 alpha a 5 doubles 0 1 + 2 beta a 5 doubles 5 1 + 3 alpha a 2 doubles 10 3 + 4 beta a 2 doubles 12 3 + + Global array virtual files algorithm will be used + + Parallel file system coherency ......... OK + + Fock matrix recomputed + 1-e file size = 49 + 1-e file name = ./h2o.f1 + Cpu & wall time / sec 0.0 0.0 + + tce_ao2e: fast2e=1 + half-transformed integrals in memory + + 2-e (intermediate) file size = 6223 + 2-e (intermediate) file name = ./h2o.v2i + Cpu & wall time / sec 0.0 0.0 + + tce_mo2e: fast2e=1 + 2-e integrals stored in memory + + 2-e file size = 3922 + 2-e file name = ./h2o.v2 + Cpu & wall time / sec 0.0 0.0 + T1-number-of-tasks 1 + + t1 file size = 10 + t1 file name = ./h2o.t1 + t1 file handle = -999 + T2-number-of-boxes 2 + + t2 file size = 200 + t2 file name = ./h2o.t2 + t2 file handle = -996 +CCSD iterations + --------------------------------------------------------- + Iter Residuum Correlation Cpu Wall + --------------------------------------------------------- +NEW TASK SCHEDULING +CCSD_T1_NTS --- OK +CCSD_T2_NTS --- OK + 1 0.0883762668416 -0.0350607092568 0.0 0.0 + 2 0.0304353785526 -0.0443786177660 0.0 0.0 + 3 0.0117101524133 -0.0471721917119 0.0 0.0 + 4 0.0047893135485 -0.0481330037584 0.0 0.0 + 5 0.0020536783418 -0.0484928538572 0.0 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0000638196697 -0.0487392800796 0.0 0.0 + 7 0.0000206005774 -0.0487388422110 0.0 0.0 + 8 0.0000098700620 -0.0487390917949 0.0 0.0 + 9 0.0000049252527 -0.0487392232996 0.0 0.0 + 10 0.0000024864288 -0.0487392905619 0.0 0.0 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000001622333 -0.0487393575823 0.0 0.0 + 12 0.0000000550405 -0.0487393686395 0.0 0.0 + ----------------------------------------------------------------- + Iterations converged + CCSD correlation energy / hartree = -0.048739368639510 + CCSD total energy / hartree = -75.010826912671860 + + Singles contributions + + Doubles contributions + + Ground-state symmetry is a + + ========================================= + Excited-state calculation ( a symmetry) + ========================================= + Dim. of EOMCC iter. space 500 + + x1 file size = 10 + + x2 file size = 200 + + EOMCCSD SOLVER TYPE 1 + maxdiff = 1.00081460300847 + + No. of initial right vectors 1 + + EOM-CCSD right-hand side iterations + -------------------------------------------------------------- + Residuum Omega / hartree Omega / eV Cpu Wall + -------------------------------------------------------------- + + Iteration 1 using 1 trial vectors +EOMCCSD_X1_NTS --- OK +EOMCCSD_X2_NTS --- OK + 0.3416023620717 0.5140907370409 13.98913 0.0 0.0 + + Iteration 2 using 2 trial vectors + 0.0598613338042 0.4622729353828 12.57909 0.0 0.0 + + Iteration 3 using 3 trial vectors + 0.0239405398843 0.4607734491944 12.53829 0.0 0.0 + + Iteration 4 using 4 trial vectors + 0.0092420638133 0.4607018384171 12.53634 0.0 0.0 + + Iteration 5 using 5 trial vectors + 0.0010697040526 0.4606866929824 12.53593 0.0 0.0 + + Iteration 6 using 6 trial vectors + 0.0002479595398 0.4606860777112 12.53591 0.0 0.0 + + Iteration 7 using 7 trial vectors + 0.0000778658824 0.4606857825504 12.53590 0.0 0.0 + + Iteration 8 using 8 trial vectors + 0.0000206064177 0.4606857849646 12.53590 0.0 0.0 + + Iteration 9 using 9 trial vectors + 0.0000118540216 0.4606858472009 12.53591 0.0 0.0 + + Iteration 10 using 10 trial vectors + 0.0000000167359 0.4606857973589 12.53590 0.0 0.0 + -------------------------------------------------------------- + Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.460685797358874 + / eV = 12.535903709576665 + largest EOMCCSD amplitudes: R1 and R2 + + Singles contributions + 6a (alpha) --- 5a (alpha) 0.9507295277 + + Doubles contributions + 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) 0.1029707668 + 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) 0.1302374869 + 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) 0.1302374869 + 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) 0.1029707668 + step -3 energy -74.55014112 + gradient -0.459230 + + + TCE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 -0.221435 0.000000 -0.000091 0.375029 + 2 H 0.000000 1.429937 0.885740 0.000000 -0.309350 -0.187479 + 3 H 0.000000 -1.429937 0.885740 0.000000 0.309441 -0.187550 + + + + Deleting state for tce with suffix numg + ./h2o.movecs + + + Task times cpu: 0.9s wall: 0.9s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 16 61 + current total bytes 0 0 + maximum total bytes 80152 22510936 + maximum total K-bytes 81 22511 + maximum total M-bytes 1 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 0.9s wall: 0.9s From 34b403afcd5bbe2606d3a1cd1dba8f2423f0bf93 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 21 Jun 2023 11:03:44 -0700 Subject: [PATCH 221/392] renamed --- .../tce_eomccsd_gradient/h2o_eomccsd.output | 3041 ----------------- ...h2o_eomccsd.nw => tce_eomccsd_gradient.nw} | 0 2 files changed, 3041 deletions(-) delete mode 100644 QA/tests/tce_eomccsd_gradient/h2o_eomccsd.output rename QA/tests/tce_eomccsd_gradient/{h2o_eomccsd.nw => tce_eomccsd_gradient.nw} (100%) diff --git a/QA/tests/tce_eomccsd_gradient/h2o_eomccsd.output b/QA/tests/tce_eomccsd_gradient/h2o_eomccsd.output deleted file mode 100644 index 4d40c76719..0000000000 --- a/QA/tests/tce_eomccsd_gradient/h2o_eomccsd.output +++ /dev/null @@ -1,3041 +0,0 @@ -HP-MPI licensed for ISV application. -All connections between all procs tested: SUCCESS - argument 1 = h2o_eomccsd.nw - - - -============================== echo of input deck ============================== -# -start h2o - -memory 1500 mb - -echo - -geometry units bohr -O 0.000000000000 0.000000000000 -0.123909374404 -H 0.000000000000 1.429936611037 0.983265845431 -H 0.000000000000 -1.429936611037 0.983265845431 -symmetry c1 -end - -basis -H library sto-3g -O library sto-3g -end - -scf -thresh 1.0e-10 -tol2e 1.0e-10 -singlet -rhf -end - - -tce -ccsd -nroots 1 -end - -task tce gradient -================================================================================ - - - - - - - Northwest Computational Chemistry Package (NWChem) 6.0 - ------------------------------------------------------ - - - Environmental Molecular Sciences Laboratory - Pacific Northwest National Laboratory - Richland, WA 99352 - - Copyright (c) 1994-2010 - 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 = cu0login1 - program = /hptc_cluster/scicons/apps/nwchem-6.0.oct19/bin/LINUX64/nwchem - date = Tue Nov 2 11:07:00 2010 - - compiled = Mon_Nov_01_15:59:31_2010 - source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/ - nwchem branch = 6.0 - input = h2o_eomccsd.nw - prefix = h2o. - data base = ./h2o.db - status = startup - nproc = 1 - time left = -1s - - - - Memory information - ------------------ - - heap = 49152001 doubles = 375.0 Mbytes - stack = 49152001 doubles = 375.0 Mbytes - global = 98304000 doubles = 750.0 Mbytes (distinct from heap & stack) - total = 196608002 doubles = 1500.0 Mbytes - verify = yes - hardfail = no - - - Directory information - --------------------- - - 0 permanent = . - 0 scratch = . - - - - - NWChem Input Module - ------------------- - - - Turning off AUTOSYM since - SYMMETRY directive was detected! - - - ------ - auto-z - ------ - - - Geometry "geometry" -> "" - ------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 -0.22143504 - 2 H 1.0000 0.00000000 1.42993661 0.88574018 - 3 H 1.0000 0.00000000 -1.42993661 0.88574018 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.1969343804 - - 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 0.95700 - 2 Stretch 1 3 0.95700 - 3 Bend 2 1 3 104.50000 - - - XYZ format geometry - ------------------- - 3 - geometry - O 0.00000000 0.00000000 -0.11717839 - H 0.00000000 0.75668992 0.46871355 - H 0.00000000 -0.75668992 0.46871355 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | a.u. - ------------------------------------------------------------------------------ - 2 H | 1 O | 1.80847 | 1.80847 - 3 H | 1 O | 1.80847 | 1.80847 - ------------------------------------------------------------------------------ - number of included internuclear distances: 2 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 104.50 - ------------------------------------------------------------------------------ - number of included internuclear angles: 1 - ============================================================================== - - - - Basis "ao basis" -> "" (cartesian) - ----- - H (Hydrogen) - ------------ - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 3.42525091E+00 0.154329 - 1 S 6.23913730E-01 0.535328 - 1 S 1.68855400E-01 0.444635 - - O (Oxygen) - ---------- - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 1.30709320E+02 0.154329 - 1 S 2.38088610E+01 0.535328 - 1 S 6.44360830E+00 0.444635 - - 2 S 5.03315130E+00 -0.099967 - 2 S 1.16959610E+00 0.399513 - 2 S 3.80389000E-01 0.700115 - - 3 P 5.03315130E+00 0.155916 - 3 P 1.16959610E+00 0.607684 - 3 P 3.80389000E-01 0.391957 - - - - Summary of "ao basis" -> "" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - NWChem Numerical Gradients Module - --------------------------------- - - - No. of totally-symmetric internal modes = 3 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 7 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./h2o.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - - Forming initial guess at 0.2s - - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -74.71095592 - - Non-variational initial energy - ------------------------------ - - Total energy = -74.684814 - 1-e energy = -121.789012 - 2-e energy = 37.907264 - HOMO = -0.258571 - LUMO = 0.505624 - - - Starting SCF solution at 0.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-10 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -74.9243513093 6.49D-01 5.52D-01 0.1 - 2 -74.9620756344 1.36D-01 1.01D-01 0.1 - 3 -74.9628872941 2.06D-02 1.64D-02 0.1 - 4 -74.9629054059 5.44D-05 4.16D-05 0.1 - 5 -74.9629054062 2.50D-10 2.07D-10 0.1 - 6 -74.9629054062 3.17D-13 3.09D-13 0.1 - - - Final RHF results - ------------------ - - Total SCF energy = -74.962905406245 - One-electron energy = -122.374423325920 - Two-electron energy = 38.214583539233 - Nuclear repulsion energy = 9.196934380443 - - Time for solution = 0.0s - - - Final eigenvalues - ----------------- - - 1 - 1 -20.2417 - 2 -1.2685 - 3 -0.6180 - 4 -0.4531 - 5 -0.3913 - 6 0.6059 - 7 0.7426 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.268536D+00 - MO Center= -4.3D-21, -1.1D-16, 7.3D-02, r^2= 5.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.833413 1 O s 1 -0.232776 1 O s - 6 0.158732 2 H s 7 0.158732 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.180077D-01 - MO Center= 5.7D-35, 6.7D-16, 1.4D-01, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.606480 1 O py 6 0.444999 2 H s - 7 -0.444999 3 H s - - Vector 4 Occ=2.000000D+00 E=-4.530671D-01 - MO Center= -1.1D-19, 1.2D-15, -1.6D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.776726 1 O pz 2 -0.536987 1 O s - 6 0.277769 2 H s 7 0.277769 3 H s - - Vector 5 Occ=2.000000D+00 E=-3.912735D-01 - MO Center= 1.4D-19, 5.2D-37, -1.2D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.000000 1 O px - - Vector 6 Occ=0.000000D+00 E= 6.059099D-01 - MO Center= -2.4D-20, -8.3D-15, 3.9D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.885068 1 O s 7 -0.797287 3 H s - 6 -0.797287 2 H s 5 0.742437 1 O pz - - Vector 7 Occ=0.000000D+00 E= 7.425787D-01 - MO Center= -2.2D-34, 6.6D-15, 2.3D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.990661 1 O py 6 -0.838899 2 H s - 7 0.838899 3 H s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.09752564 - - moments of inertia (a.u.) - ------------------ - 6.315769699608 0.000000000000 0.000000000000 - 0.000000000000 2.194332428604 0.000000000000 - 0.000000000000 0.000000000000 4.121437271004 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.37 2.00 1.83 4.54 - 2 H 1 0.82 0.82 - 3 H 1 0.82 0.82 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.679135 0.000000 0.000000 - - 2 2 0 0 -4.530864 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -3.240264 0.000000 4.089437 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.009875 0.000000 1.961339 - - - Parallel integral file used 1 records with 0 large values - - NWChem Extensible Many-Electron Theory Module - --------------------------------------------- - - ====================================================== - This portion of the program was automatically - generated by a Tensor Contraction Engine (TCE). - The development of this portion of the program - and TCE was supported by US Department of Energy, - Office of Science, Office of Basic Energy Science. - TCE is a product of Battelle and PNNL. - Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). - ====================================================== - - General Information - ------------------- - Number of processors : 1 - Wavefunction type : Restricted Hartree-Fock - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of orbitals : 14 - Alpha orbitals : 7 - Beta orbitals : 7 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : singlet - Number of AO functions : 7 - Number of AO shells : 5 - Use of symmetry is : off - Symmetry adaption is : off - Schwarz screening : 0.10D-09 - - Correlation Information - ----------------------- - Calculation type : Coupled-cluster singles & doubles - Perturbative correction : none - Max iterations : 100 - Residual threshold : 0.10D-06 - T(0) DIIS level shift : 0.00D+00 - L(0) DIIS level shift : 0.00D+00 - T(1) DIIS level shift : 0.00D+00 - L(1) DIIS level shift : 0.00D+00 - T(R) DIIS level shift : 0.00D+00 - T(I) DIIS level shift : 0.00D+00 - CC-T/L Amplitude update : 5-th order DIIS - No. of excited states : 1 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Dipole & oscillator str : off - I/O scheme : Global Array Library - - Memory Information - ------------------ - Available GA space size is 98303951 doubles - Available MA space size is 98303156 doubles - - Maximum block size 63 doubles - - tile_dim = 5 - - Block Spin Irrep Size Offset Alpha - ------------------------------------------------- - 1 alpha a 5 doubles 0 1 - 2 beta a 5 doubles 5 1 - 3 alpha a 2 doubles 10 3 - 4 beta a 2 doubles 12 3 - - Global array virtual files algorithm will be used - - Parallel file system coherency ......... OK - - #quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - Fock matrix recomputed - 1-e file size = 49 - 1-e file name = ./h2o.f1 - Cpu & wall time / sec 0.0 0.1 - - tce_ao2e: fast2e=1 - half-transformed integrals in memory - - 2-e (intermediate) file size = 6223 - 2-e (intermediate) file name = ./h2o.v2i - Cpu & wall time / sec 0.0 0.0 - - tce_mo2e: fast2e=1 - 2-e integrals stored in memory - - 2-e file size = 3922 - 2-e file name = ./h2o.v2 - Cpu & wall time / sec 0.0 0.0 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F - T1-number-of-tasks 1 - - t1 file size = 10 - t1 file name = ./h2o.t1 - t1 file handle = -999 - T2-number-of-boxes 2 - - t2 file size = 200 - t2 file name = ./h2o.t2 - t2 file handle = -996 - - CCSD iterations - ----------------------------------------------------------------- - Iter Residuum Correlation Cpu Wall V2*C2 - ----------------------------------------------------------------- - 1 0.0887686259327 -0.0354710145279 0.0 0.0 0.0 - 2 0.0306810444502 -0.0449050469722 0.0 0.0 0.0 - 3 0.0118459069592 -0.0477388948458 0.0 0.0 0.0 - 4 0.0048581229455 -0.0487166982141 0.0 0.0 0.0 - 5 0.0020873282673 -0.0490841436897 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000644327646 -0.0493369305373 0.0 0.0 0.0 - 7 0.0000206933947 -0.0493364886121 0.0 0.0 0.0 - 8 0.0000099080820 -0.0493367377564 0.0 0.0 0.0 - 9 0.0000049459631 -0.0493368681818 0.0 0.0 0.0 - 10 0.0000024986008 -0.0493369350349 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000001656560 -0.0493370018840 0.0 0.0 0.0 - 12 0.0000000560529 -0.0493370133158 0.0 0.0 0.0 - ----------------------------------------------------------------- - Iterations converged - CCSD correlation energy / hartree = -0.049337013315753 - CCSD total energy / hartree = -75.012242419560370 - - Singles contributions - - Doubles contributions - - Ground-state symmetry is a - - ========================================= - Excited-state calculation ( a symmetry) - ========================================= - Dim. of EOMCC iter. space 500 - - x1 file size = 10 - - x2 file size = 200 - EOMCCSD SOLVER TYPE 1 - - No. of initial right vectors 1 - - EOM-CCSD right-hand side iterations - -------------------------------------------------------------- - Residuum Omega / hartree Omega / eV Cpu Wall - -------------------------------------------------------------- - - Iteration 1 using 1 trial vectors - 0.3412084923025 0.5111969304272 13.91038 0.0 0.0 - - Iteration 2 using 2 trial vectors - 0.0599987194272 0.4590879289862 12.49242 0.0 0.0 - - Iteration 3 using 3 trial vectors - 0.0240953888452 0.4575683401678 12.45107 0.0 0.0 - - Iteration 4 using 4 trial vectors - 0.0092993199975 0.4574965939148 12.44912 0.0 0.0 - - Iteration 5 using 5 trial vectors - 0.0010734899291 0.4574813935574 12.44871 0.0 0.0 - - Iteration 6 using 6 trial vectors - 0.0002505865968 0.4574806773975 12.44869 0.0 0.0 - - Iteration 7 using 7 trial vectors - 0.0000777895751 0.4574803626391 12.44868 0.0 0.0 - - Iteration 8 using 8 trial vectors - 0.0000034545309 0.4574803637636 12.44868 0.0 0.0 - - Iteration 9 using 9 trial vectors - 0.0000000000000 0.4574803768470 12.44868 0.0 0.0 - -------------------------------------------------------------- - Iterations converged - largest EOMCCSD amplitudes: R1 and R2 - - Singles contributions - 6a (alpha) --- 5a (alpha) -0.9501100826 - - Doubles contributions - 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) -0.1035473259 - 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) -0.1309853447 - 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) -0.1309853447 - 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) -0.1035473259 - - Parallel integral file used 1 records with 0 large values - - Reference energy -74.55476204 - - - Saving state for tce with suffix numg - ./h2o.movecs - - Finite difference step 1.00000D-02 - Use five point formula F - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 7 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - - Forming initial guess at 0.8s - - - Loading old vectors from job with title : - - - - - Starting SCF solution at 0.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-10 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -74.9629953039 7.53D-03 5.77D-03 0.4 - 2 -74.9629983542 2.48D-05 1.91D-05 0.4 - 3 -74.9629983543 4.48D-11 2.74D-11 0.4 - - - Final RHF results - ------------------ - - Total SCF energy = -74.962998354317 - One-electron energy = -122.350846960910 - Two-electron energy = 38.204980176741 - Nuclear repulsion energy = 9.182868429852 - - Time for solution = 0.0s - - - Final eigenvalues - ----------------- - - 1 - 1 -20.2417 - 2 -1.2676 - 3 -0.6175 - 4 -0.4525 - 5 -0.3911 - 6 0.6040 - 7 0.7415 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.267643D+00 - MO Center= -5.3D-21, -6.8D-03, 7.2D-02, r^2= 5.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.833957 1 O s 1 -0.232842 1 O s - 7 0.160546 3 H s 6 0.156765 2 H s - - Vector 3 Occ=2.000000D+00 E=-6.174662D-01 - MO Center= 1.0D-21, 2.2D-03, 1.4D-01, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.606206 1 O py 7 -0.445042 3 H s - 6 0.444945 2 H s - - Vector 4 Occ=2.000000D+00 E=-4.525435D-01 - MO Center= -1.1D-19, -3.1D-04, -1.6D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.776834 1 O pz 2 -0.536049 1 O s - 6 0.281345 2 H s 7 0.275037 3 H s - - Vector 5 Occ=2.000000D+00 E=-3.910721D-01 - MO Center= 1.4D-19, -3.4D-03, -1.2D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.000000 1 O px - - Vector 6 Occ=0.000000D+00 E= 6.040127D-01 - MO Center= -2.6D-20, 4.2D-02, 3.9D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.881913 1 O s 6 -0.823773 2 H s - 7 -0.767580 3 H s 5 0.740877 1 O pz - - Vector 7 Occ=0.000000D+00 E= 7.414858D-01 - MO Center= 1.5D-21, -4.5D-02, 2.3D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.989521 1 O py 7 0.871308 3 H s - 6 -0.802746 2 H s - - - center of mass - -------------- - x = 0.00000000 y = -0.00536121 z = -0.09746334 - - moments of inertia (a.u.) - ------------------ - 6.336026088902 0.000000000000 0.000000000000 - 0.000000000000 2.193899799168 -0.026358638298 - 0.000000000000 -0.026358638298 4.142126289734 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.37 2.00 1.83 4.54 - 2 H 1 0.82 0.82 - 3 H 1 0.82 0.82 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000512 0.000000 -0.045099 - 1 0 0 1 0.678037 0.000000 0.000524 - - 2 2 0 0 -4.531717 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -3.236366 0.000000 4.110153 - 2 0 1 1 -0.000246 0.000000 0.024267 - 2 0 0 2 -4.011394 0.000000 1.960954 - - - Parallel integral file used 1 records with 0 large values - - NWChem Extensible Many-Electron Theory Module - --------------------------------------------- - - ====================================================== - This portion of the program was automatically - generated by a Tensor Contraction Engine (TCE). - The development of this portion of the program - and TCE was supported by US Department of Energy, - Office of Science, Office of Basic Energy Science. - TCE is a product of Battelle and PNNL. - Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). - ====================================================== - - General Information - ------------------- - Number of processors : 1 - Wavefunction type : Restricted Hartree-Fock - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of orbitals : 14 - Alpha orbitals : 7 - Beta orbitals : 7 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : singlet - Number of AO functions : 7 - Number of AO shells : 5 - Use of symmetry is : off - Symmetry adaption is : off - Schwarz screening : 0.10D-09 - - Correlation Information - ----------------------- - Calculation type : Coupled-cluster singles & doubles - Perturbative correction : none - Max iterations : 100 - Residual threshold : 0.10D-06 - T(0) DIIS level shift : 0.00D+00 - L(0) DIIS level shift : 0.00D+00 - T(1) DIIS level shift : 0.00D+00 - L(1) DIIS level shift : 0.00D+00 - T(R) DIIS level shift : 0.00D+00 - T(I) DIIS level shift : 0.00D+00 - CC-T/L Amplitude update : 5-th order DIIS - No. of excited states : 1 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Dipole & oscillator str : off - I/O scheme : Global Array Library - - Memory Information - ------------------ - Available GA space size is 98303951 doubles - Available MA space size is 98303156 doubles - - Maximum block size 63 doubles - - tile_dim = 5 - - Block Spin Irrep Size Offset Alpha - ------------------------------------------------- - 1 alpha a 5 doubles 0 1 - 2 beta a 5 doubles 5 1 - 3 alpha a 2 doubles 10 3 - 4 beta a 2 doubles 12 3 - - Global array virtual files algorithm will be used - - Parallel file system coherency ......... OK - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - Fock matrix recomputed - 1-e file size = 49 - 1-e file name = ./h2o.f1 - Cpu & wall time / sec 0.0 0.1 - - tce_ao2e: fast2e=1 - half-transformed integrals in memory - - 2-e (intermediate) file size = 6223 - 2-e (intermediate) file name = ./h2o.v2i - Cpu & wall time / sec 0.0 0.0 - - tce_mo2e: fast2e=1 - 2-e integrals stored in memory - - 2-e file size = 3922 - 2-e file name = ./h2o.v2 - Cpu & wall time / sec 0.0 0.0 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F - T1-number-of-tasks 1 - - t1 file size = 10 - t1 file name = ./h2o.t1 - t1 file handle = -999 - T2-number-of-boxes 2 - - t2 file size = 200 - t2 file name = ./h2o.t2 - t2 file handle = -996 - - CCSD iterations - ----------------------------------------------------------------- - Iter Residuum Correlation Cpu Wall V2*C2 - ----------------------------------------------------------------- - 1 0.0889146955194 -0.0355706235821 0.0 0.0 0.0 - 2 0.0307738847441 -0.0450415300847 0.0 0.0 0.0 - 3 0.0118982878970 -0.0478901695424 0.0 0.0 0.0 - 4 0.0048867604300 -0.0488745663318 0.0 0.0 0.0 - 5 0.0021030277356 -0.0492450628099 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000649969764 -0.0495006597098 0.0 0.0 0.0 - 7 0.0000209552999 -0.0495002159557 0.0 0.0 0.0 - 8 0.0000100451743 -0.0495004674062 0.0 0.0 0.0 - 9 0.0000050186275 -0.0495005991647 0.0 0.0 0.0 - 10 0.0000025376293 -0.0495006668446 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000001688303 -0.0495007347566 0.0 0.0 0.0 - 12 0.0000000572413 -0.0495007464260 0.0 0.0 0.0 - ----------------------------------------------------------------- - Iterations converged - CCSD correlation energy / hartree = -0.049500746425997 - CCSD total energy / hartree = -75.012499100742870 - - Singles contributions - - Doubles contributions - - Ground-state symmetry is a - - ========================================= - Excited-state calculation ( a symmetry) - ========================================= - Dim. of EOMCC iter. space 500 - - x1 file size = 10 - - x2 file size = 200 - EOMCCSD SOLVER TYPE 1 - - No. of initial right vectors 1 - - EOM-CCSD right-hand side iterations - -------------------------------------------------------------- - Residuum Omega / hartree Omega / eV Cpu Wall - -------------------------------------------------------------- - - Iteration 1 using 1 trial vectors - 0.3413900966575 0.5093273521165 13.85951 0.0 0.0 - - Iteration 2 using 2 trial vectors - 0.0602670341293 0.4570147739614 12.43601 0.0 0.0 - - Iteration 3 using 3 trial vectors - 0.0242556313119 0.4554763348758 12.39415 0.0 0.0 - - Iteration 4 using 4 trial vectors - 0.0101315915341 0.4553997698673 12.39206 0.0 0.0 - - Iteration 5 using 5 trial vectors - 0.0022737828744 0.4553789321323 12.39150 0.0 0.0 - - Iteration 6 using 6 trial vectors - 0.0017175628079 0.4553711442058 12.39128 0.0 0.0 - - Iteration 7 using 7 trial vectors - 0.0015488732668 0.4553639796027 12.39109 0.0 0.0 - - Iteration 8 using 8 trial vectors - 0.0007880253273 0.4553645076637 12.39110 0.0 0.0 - - Iteration 9 using 9 trial vectors - 0.0000191267874 0.4553646117765 12.39111 0.0 0.0 - - Iteration 10 using 10 trial vectors - 0.0000013698004 0.4553645398343 12.39110 0.0 0.0 - - Iteration 11 using 11 trial vectors - 0.0000003317790 0.4553645430260 12.39110 0.0 0.0 - - Iteration 12 using 12 trial vectors - 0.0000001409245 0.4553645431200 12.39110 0.0 0.0 - - Iteration 13 using 13 trial vectors - 0.0000000649107 0.4553645430781 12.39110 0.0 0.0 - -------------------------------------------------------------- - Iterations converged - largest EOMCCSD amplitudes: R1 and R2 - - Singles contributions - 6a (alpha) --- 5a (alpha) 0.9495600006 - - Doubles contributions - 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) 0.1034161770 - 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) 0.1307076910 - 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) 0.1307076910 - 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) 0.1034161770 - - Parallel integral file used 1 records with 0 large values - - step 1 energy -74.55713456 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 7 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - - Forming initial guess at 1.5s - - - Loading old vectors from job with title : - - - - - Starting SCF solution at 1.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-10 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -74.9626600098 7.60D-03 5.79D-03 0.8 - 2 -74.9626631468 2.52D-05 1.92D-05 0.8 - 3 -74.9626631469 4.47D-11 3.24D-11 0.8 - - - Final RHF results - ------------------ - - Total SCF energy = -74.962663146928 - One-electron energy = -122.398453831270 - Two-electron energy = 38.224347582412 - Nuclear repulsion energy = 9.211443101929 - - Time for solution = 0.0s - - - Final eigenvalues - ----------------- - - 1 - 1 -20.2418 - 2 -1.2695 - 3 -0.6185 - 4 -0.4536 - 5 -0.3915 - 6 0.6074 - 7 0.7441 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.269488D+00 - MO Center= -3.2D-21, 6.8D-03, 7.3D-02, r^2= 5.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.832826 1 O s 1 -0.232706 1 O s - 6 0.160693 2 H s 7 0.156907 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.185353D-01 - MO Center= -1.1D-21, -2.2D-03, 1.4D-01, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.606730 1 O py 6 0.444992 2 H s - 7 -0.444942 3 H s - - Vector 4 Occ=2.000000D+00 E=-4.535893D-01 - MO Center= -1.1D-19, 3.6D-04, -1.6D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.776575 1 O pz 2 -0.537859 1 O s - 7 0.280484 3 H s 6 0.274209 2 H s - - Vector 5 Occ=2.000000D+00 E=-3.914878D-01 - MO Center= 1.3D-19, 3.4D-03, -1.2D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.000000 1 O px - - Vector 6 Occ=0.000000D+00 E= 6.074293D-01 - MO Center= -2.2D-20, -4.2D-02, 3.9D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.886334 1 O s 7 -0.825953 3 H s - 6 -0.768989 2 H s 5 0.742626 1 O pz - - Vector 7 Occ=0.000000D+00 E= 7.441044D-01 - MO Center= -1.6D-21, 4.5D-02, 2.3D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.990347 1 O py 6 -0.874576 2 H s - 7 0.805235 3 H s - - - center of mass - -------------- - x = 0.00000000 y = 0.00536121 z = -0.09758795 - - moments of inertia (a.u.) - ------------------ - 6.295923771883 0.000000000000 0.000000000000 - 0.000000000000 2.194790183377 0.026326772056 - 0.000000000000 0.026326772056 4.101133588506 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.37 2.00 1.83 4.54 - 2 H 1 0.81 0.81 - 3 H 1 0.82 0.82 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000494 0.000000 0.045099 - 1 0 0 1 0.680269 0.000000 -0.000524 - - 2 2 0 0 -4.529988 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -3.244108 0.000000 4.069478 - 2 0 1 1 0.000253 0.000000 -0.024240 - 2 0 0 2 -4.008331 0.000000 1.961750 - - - Parallel integral file used 1 records with 0 large values - - NWChem Extensible Many-Electron Theory Module - --------------------------------------------- - - ====================================================== - This portion of the program was automatically - generated by a Tensor Contraction Engine (TCE). - The development of this portion of the program - and TCE was supported by US Department of Energy, - Office of Science, Office of Basic Energy Science. - TCE is a product of Battelle and PNNL. - Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). - ====================================================== - - General Information - ------------------- - Number of processors : 1 - Wavefunction type : Restricted Hartree-Fock - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of orbitals : 14 - Alpha orbitals : 7 - Beta orbitals : 7 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : singlet - Number of AO functions : 7 - Number of AO shells : 5 - Use of symmetry is : off - Symmetry adaption is : off - Schwarz screening : 0.10D-09 - - Correlation Information - ----------------------- - Calculation type : Coupled-cluster singles & doubles - Perturbative correction : none - Max iterations : 100 - Residual threshold : 0.10D-06 - T(0) DIIS level shift : 0.00D+00 - L(0) DIIS level shift : 0.00D+00 - T(1) DIIS level shift : 0.00D+00 - L(1) DIIS level shift : 0.00D+00 - T(R) DIIS level shift : 0.00D+00 - T(I) DIIS level shift : 0.00D+00 - CC-T/L Amplitude update : 5-th order DIIS - No. of excited states : 1 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Dipole & oscillator str : off - I/O scheme : Global Array Library - - Memory Information - ------------------ - Available GA space size is 98303951 doubles - Available MA space size is 98303156 doubles - - Maximum block size 63 doubles - - tile_dim = 5 - - Block Spin Irrep Size Offset Alpha - ------------------------------------------------- - 1 alpha a 5 doubles 0 1 - 2 beta a 5 doubles 5 1 - 3 alpha a 2 doubles 10 3 - 4 beta a 2 doubles 12 3 - - Global array virtual files algorithm will be used - - Parallel file system coherency ......... OK - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - Fock matrix recomputed - 1-e file size = 49 - 1-e file name = ./h2o.f1 - Cpu & wall time / sec 0.0 0.1 - - tce_ao2e: fast2e=1 - half-transformed integrals in memory - - 2-e (intermediate) file size = 6223 - 2-e (intermediate) file name = ./h2o.v2i - Cpu & wall time / sec 0.0 0.0 - - tce_mo2e: fast2e=1 - 2-e integrals stored in memory - - 2-e file size = 3922 - 2-e file name = ./h2o.v2 - Cpu & wall time / sec 0.0 0.0 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F - T1-number-of-tasks 1 - - t1 file size = 10 - t1 file name = ./h2o.t1 - t1 file handle = -999 - T2-number-of-boxes 2 - - t2 file size = 200 - t2 file name = ./h2o.t2 - t2 file handle = -996 - - CCSD iterations - ----------------------------------------------------------------- - Iter Residuum Correlation Cpu Wall V2*C2 - ----------------------------------------------------------------- - 1 0.0886277774159 -0.0353748839116 0.0 0.0 0.0 - 2 0.0305934317511 -0.0447738171067 0.0 0.0 0.0 - 3 0.0117969884692 -0.0475937622505 0.0 0.0 0.0 - 4 0.0048315068544 -0.0485654236747 0.0 0.0 0.0 - 5 0.0020727830297 -0.0489300416572 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000640804290 -0.0491802386357 0.0 0.0 0.0 - 7 0.0000205642190 -0.0491797972920 0.0 0.0 0.0 - 8 0.0000098424259 -0.0491800442061 0.0 0.0 0.0 - 9 0.0000049117442 -0.0491801734652 0.0 0.0 0.0 - 10 0.0000024804612 -0.0491802396405 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000001633993 -0.0491803056881 0.0 0.0 0.0 - 12 0.0000000551977 -0.0491803169409 0.0 0.0 0.0 - ----------------------------------------------------------------- - Iterations converged - CCSD correlation energy / hartree = -0.049180316940929 - CCSD total energy / hartree = -75.011843463869300 - - Singles contributions - - Doubles contributions - - Ground-state symmetry is a - - ========================================= - Excited-state calculation ( a symmetry) - ========================================= - Dim. of EOMCC iter. space 500 - - x1 file size = 10 - - x2 file size = 200 - EOMCCSD SOLVER TYPE 1 - - No. of initial right vectors 1 - - EOM-CCSD right-hand side iterations - -------------------------------------------------------------- - Residuum Omega / hartree Omega / eV Cpu Wall - -------------------------------------------------------------- - - Iteration 1 using 1 trial vectors - 0.3409890230466 0.5126230900638 13.94919 0.0 0.0 - - Iteration 2 using 2 trial vectors - 0.0600208383626 0.4606593522597 12.53518 0.0 0.0 - - Iteration 3 using 3 trial vectors - 0.0241978991115 0.4591350918949 12.49371 0.0 0.0 - - Iteration 4 using 4 trial vectors - 0.0100621689360 0.4590587153682 12.49163 0.0 0.0 - - Iteration 5 using 5 trial vectors - 0.0022947908297 0.4590377539436 12.49106 0.0 0.0 - - Iteration 6 using 6 trial vectors - 0.0017638717264 0.4590295971311 12.49084 0.0 0.0 - - Iteration 7 using 7 trial vectors - 0.0015562304054 0.4590223401106 12.49064 0.0 0.0 - - Iteration 8 using 8 trial vectors - 0.0007953846598 0.4590228712829 12.49065 0.0 0.0 - - Iteration 9 using 9 trial vectors - 0.0000191561039 0.4590229767182 12.49066 0.0 0.0 - - Iteration 10 using 10 trial vectors - 0.0000013583204 0.4590229055620 12.49065 0.0 0.0 - - Iteration 11 using 11 trial vectors - 0.0000003344735 0.4590229086479 12.49065 0.0 0.0 - - Iteration 12 using 12 trial vectors - 0.0000001402019 0.4590229087488 12.49065 0.0 0.0 - - Iteration 13 using 13 trial vectors - 0.0000000643406 0.4590229087103 12.49065 0.0 0.0 - -------------------------------------------------------------- - Iterations converged - largest EOMCCSD amplitudes: R1 and R2 - - Singles contributions - 6a (alpha) --- 5a (alpha) 0.9500595319 - - Doubles contributions - 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) 0.1027768415 - 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) 0.1302360443 - 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) 0.1302360443 - 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) 0.1027768415 - - Parallel integral file used 1 records with 0 large values - - step -1 energy -74.55282056 - gradient -0.215700 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 7 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - - Forming initial guess at 2.1s - - - Loading old vectors from job with title : - - - - - Starting SCF solution at 2.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-10 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -74.9625556998 5.93D-03 3.37D-03 1.2 - 2 -74.9625574330 2.24D-05 1.23D-05 1.2 - 3 -74.9625574331 5.48D-11 2.80D-11 1.2 - - - Final RHF results - ------------------ - - Total SCF energy = -74.962557433088 - One-electron energy = -122.416906827104 - Two-electron energy = 38.231954378201 - Nuclear repulsion energy = 9.222395015815 - - Time for solution = 0.0s - - - Final eigenvalues - ----------------- - - 1 - 1 -20.2418 - 2 -1.2702 - 3 -0.6190 - 4 -0.4539 - 5 -0.3916 - 6 0.6088 - 7 0.7450 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.270165D+00 - MO Center= -4.2D-21, -4.0D-03, 7.4D-02, r^2= 5.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.832406 1 O s 1 -0.232657 1 O s - 7 0.159962 3 H s 6 0.157758 2 H s - - Vector 3 Occ=2.000000D+00 E=-6.189878D-01 - MO Center= 6.0D-22, 1.3D-03, 1.4D-01, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.606913 1 O py 7 -0.444967 3 H s - 6 0.444950 2 H s - - Vector 4 Occ=2.000000D+00 E=-4.539455D-01 - MO Center= -1.1D-19, -2.2D-04, -1.6D-01, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.776554 1 O pz 2 -0.538519 1 O s - 6 0.278815 2 H s 7 0.275174 3 H s - - Vector 5 Occ=2.000000D+00 E=-3.916303D-01 - MO Center= 1.4D-19, -2.0D-03, -1.2D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.000000 1 O px - - Vector 6 Occ=0.000000D+00 E= 6.088447D-01 - MO Center= -2.5D-20, 2.5D-02, 3.9D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.888743 1 O s 6 -0.815346 2 H s - 7 -0.782005 3 H s 5 0.743656 1 O pz - - Vector 7 Occ=0.000000D+00 E= 7.450413D-01 - MO Center= 8.9D-22, -2.6D-02, 2.3D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.991219 1 O py 7 0.861583 3 H s - 6 -0.821035 2 H s - - - center of mass - -------------- - x = 0.00000000 y = -0.00311880 z = -0.09748838 - - moments of inertia (a.u.) - ------------------ - 6.280406408548 0.000000000000 0.000000000000 - 0.000000000000 2.194070406082 -0.015305869865 - 0.000000000000 -0.015305869865 4.086336002466 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.37 2.00 1.83 4.54 - 2 H 1 0.82 0.82 - 3 H 1 0.81 0.81 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000283 0.000000 -0.026236 - 1 0 0 1 0.681072 0.000000 0.000313 - - 2 2 0 0 -4.529308 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -3.246634 0.000000 4.054672 - 2 0 1 1 -0.000149 0.000000 0.014090 - 2 0 0 2 -4.007189 0.000000 1.961105 - - - Parallel integral file used 1 records with 0 large values - - NWChem Extensible Many-Electron Theory Module - --------------------------------------------- - - ====================================================== - This portion of the program was automatically - generated by a Tensor Contraction Engine (TCE). - The development of this portion of the program - and TCE was supported by US Department of Energy, - Office of Science, Office of Basic Energy Science. - TCE is a product of Battelle and PNNL. - Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). - ====================================================== - - General Information - ------------------- - Number of processors : 1 - Wavefunction type : Restricted Hartree-Fock - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of orbitals : 14 - Alpha orbitals : 7 - Beta orbitals : 7 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : singlet - Number of AO functions : 7 - Number of AO shells : 5 - Use of symmetry is : off - Symmetry adaption is : off - Schwarz screening : 0.10D-09 - - Correlation Information - ----------------------- - Calculation type : Coupled-cluster singles & doubles - Perturbative correction : none - Max iterations : 100 - Residual threshold : 0.10D-06 - T(0) DIIS level shift : 0.00D+00 - L(0) DIIS level shift : 0.00D+00 - T(1) DIIS level shift : 0.00D+00 - L(1) DIIS level shift : 0.00D+00 - T(R) DIIS level shift : 0.00D+00 - T(I) DIIS level shift : 0.00D+00 - CC-T/L Amplitude update : 5-th order DIIS - No. of excited states : 1 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Dipole & oscillator str : off - I/O scheme : Global Array Library - - Memory Information - ------------------ - Available GA space size is 98303951 doubles - Available MA space size is 98303156 doubles - - Maximum block size 63 doubles - - tile_dim = 5 - - Block Spin Irrep Size Offset Alpha - ------------------------------------------------- - 1 alpha a 5 doubles 0 1 - 2 beta a 5 doubles 5 1 - 3 alpha a 2 doubles 10 3 - 4 beta a 2 doubles 12 3 - - Global array virtual files algorithm will be used - - Parallel file system coherency ......... OK - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - Fock matrix recomputed - 1-e file size = 49 - 1-e file name = ./h2o.f1 - Cpu & wall time / sec 0.0 0.1 - - tce_ao2e: fast2e=1 - half-transformed integrals in memory - - 2-e (intermediate) file size = 6223 - 2-e (intermediate) file name = ./h2o.v2i - Cpu & wall time / sec 0.0 0.0 - - tce_mo2e: fast2e=1 - 2-e integrals stored in memory - - 2-e file size = 3922 - 2-e file name = ./h2o.v2 - Cpu & wall time / sec 0.0 0.0 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F - T1-number-of-tasks 1 - - t1 file size = 10 - t1 file name = ./h2o.t1 - t1 file handle = -999 - T2-number-of-boxes 2 - - t2 file size = 200 - t2 file name = ./h2o.t2 - t2 file handle = -996 - - CCSD iterations - ----------------------------------------------------------------- - Iter Residuum Correlation Cpu Wall V2*C2 - ----------------------------------------------------------------- - 1 0.0885149387240 -0.0352952658271 0.0 0.0 0.0 - 2 0.0305220261879 -0.0446655084435 0.0 0.0 0.0 - 3 0.0117568810543 -0.0474741022713 0.0 0.0 0.0 - 4 0.0048097576848 -0.0484407386715 0.0 0.0 0.0 - 5 0.0020609821498 -0.0488030435409 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000636742064 -0.0490511351608 0.0 0.0 0.0 - 7 0.0000203813750 -0.0490506951792 0.0 0.0 0.0 - 8 0.0000097469795 -0.0490509404610 0.0 0.0 0.0 - 9 0.0000048611601 -0.0490510687996 0.0 0.0 0.0 - 10 0.0000024532918 -0.0490511344027 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000001611289 -0.0490511997149 0.0 0.0 0.0 - 12 0.0000000543553 -0.0490512107960 0.0 0.0 0.0 - ----------------------------------------------------------------- - Iterations converged - CCSD correlation energy / hartree = -0.049051210796017 - CCSD total energy / hartree = -75.011608643884410 - - Singles contributions - - Doubles contributions - - Ground-state symmetry is a - - ========================================= - Excited-state calculation ( a symmetry) - ========================================= - Dim. of EOMCC iter. space 500 - - x1 file size = 10 - - x2 file size = 200 - EOMCCSD SOLVER TYPE 1 - - No. of initial right vectors 1 - - EOM-CCSD right-hand side iterations - -------------------------------------------------------------- - Residuum Omega / hartree Omega / eV Cpu Wall - -------------------------------------------------------------- - - Iteration 1 using 1 trial vectors - 0.3408665405704 0.5140211265491 13.98723 0.0 0.0 - - Iteration 2 using 2 trial vectors - 0.0598327127289 0.4622073690222 12.57731 0.0 0.0 - - Iteration 3 using 3 trial vectors - 0.0240851999527 0.4606964382497 12.53619 0.0 0.0 - - Iteration 4 using 4 trial vectors - 0.0094988109684 0.4606233195291 12.53420 0.0 0.0 - - Iteration 5 using 5 trial vectors - 0.0014975705025 0.4606062565568 12.53374 0.0 0.0 - - Iteration 6 using 6 trial vectors - 0.0009510113668 0.4606035553983 12.53367 0.0 0.0 - - Iteration 7 using 7 trial vectors - 0.0012552460304 0.4605999456230 12.53357 0.0 0.0 - - Iteration 8 using 8 trial vectors - 0.0007914041965 0.4606003214535 12.53358 0.0 0.0 - - Iteration 9 using 9 trial vectors - 0.0000178210022 0.4606004209150 12.53358 0.0 0.0 - - Iteration 10 using 10 trial vectors - 0.0000008136892 0.4606003489837 12.53358 0.0 0.0 - - Iteration 11 using 11 trial vectors - 0.0000001984580 0.4606003501506 12.53358 0.0 0.0 - - Iteration 12 using 12 trial vectors - 0.0000000817460 0.4606003501881 12.53358 0.0 0.0 - -------------------------------------------------------------- - Iterations converged - largest EOMCCSD amplitudes: R1 and R2 - - Singles contributions - 6a (alpha) --- 5a (alpha) -0.9504522478 - - Doubles contributions - 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) -0.1028352174 - 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) -0.1303934030 - 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) -0.1303934030 - 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) -0.1028352174 - - Parallel integral file used 1 records with 0 large values - - step 2 energy -74.55100829 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 7 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - - Forming initial guess at 2.8s - - - Loading old vectors from job with title : - - - - - Starting SCF solution at 2.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-10 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -74.9631637255 5.86D-03 3.35D-03 1.5 - 2 -74.9631654022 2.22D-05 1.28D-05 1.5 - 3 -74.9631654023 6.11D-11 4.27D-11 1.5 - - - Final RHF results - ------------------ - - Total SCF energy = -74.963165402271 - One-electron energy = -122.332176946638 - Two-electron energy = 38.197294010323 - Nuclear repulsion energy = 9.171717534043 - - Time for solution = 0.0s - - - Final eigenvalues - ----------------- - - 1 - 1 -20.2417 - 2 -1.2669 - 3 -0.6170 - 4 -0.4522 - 5 -0.3909 - 6 0.6028 - 7 0.7403 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.266938D+00 - MO Center= -4.3D-21, 4.0D-03, 7.1D-02, r^2= 5.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.834406 1 O s 1 -0.232895 1 O s - 6 0.159695 2 H s 7 0.157497 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.170183D-01 - MO Center= -6.1D-22, -1.3D-03, 1.4D-01, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.606043 1 O py 6 0.445065 2 H s - 7 -0.444997 3 H s - - Vector 4 Occ=2.000000D+00 E=-4.521904D-01 - MO Center= -1.1D-19, 1.7D-04, -1.6D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.776880 1 O pz 2 -0.535433 1 O s - 7 0.280383 3 H s 6 0.276704 2 H s - - Vector 5 Occ=2.000000D+00 E=-3.909243D-01 - MO Center= 1.4D-19, 2.0D-03, -1.2D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.000000 1 O px - - Vector 6 Occ=0.000000D+00 E= 6.028470D-01 - MO Center= -2.3D-20, -2.4D-02, 3.9D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.880763 1 O s 7 -0.811717 3 H s - 6 -0.779125 2 H s 5 0.740766 1 O pz - - Vector 7 Occ=0.000000D+00 E= 7.402663D-01 - MO Center= -9.1D-22, 2.6D-02, 2.3D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.989607 1 O py 6 -0.856104 2 H s - 7 0.816320 3 H s - - - center of mass - -------------- - x = 0.00000000 y = 0.00311880 z = -0.09756291 - - moments of inertia (a.u.) - ------------------ - 6.351405249596 0.000000000000 0.000000000000 - 0.000000000000 2.194602954747 0.015342974004 - 0.000000000000 0.015342974004 4.156802294849 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.36 2.00 1.83 4.54 - 2 H 1 0.82 0.82 - 3 H 1 0.82 0.82 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000302 0.000000 0.026236 - 1 0 0 1 0.677215 0.000000 -0.000313 - - 2 2 0 0 -4.532407 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -3.233881 0.000000 4.124591 - 2 0 1 1 0.000142 0.000000 -0.014128 - 2 0 0 2 -4.012535 0.000000 1.961581 - - - Parallel integral file used 1 records with 0 large values - - NWChem Extensible Many-Electron Theory Module - --------------------------------------------- - - ====================================================== - This portion of the program was automatically - generated by a Tensor Contraction Engine (TCE). - The development of this portion of the program - and TCE was supported by US Department of Energy, - Office of Science, Office of Basic Energy Science. - TCE is a product of Battelle and PNNL. - Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). - ====================================================== - - General Information - ------------------- - Number of processors : 1 - Wavefunction type : Restricted Hartree-Fock - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of orbitals : 14 - Alpha orbitals : 7 - Beta orbitals : 7 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : singlet - Number of AO functions : 7 - Number of AO shells : 5 - Use of symmetry is : off - Symmetry adaption is : off - Schwarz screening : 0.10D-09 - - Correlation Information - ----------------------- - Calculation type : Coupled-cluster singles & doubles - Perturbative correction : none - Max iterations : 100 - Residual threshold : 0.10D-06 - T(0) DIIS level shift : 0.00D+00 - L(0) DIIS level shift : 0.00D+00 - T(1) DIIS level shift : 0.00D+00 - L(1) DIIS level shift : 0.00D+00 - T(R) DIIS level shift : 0.00D+00 - T(I) DIIS level shift : 0.00D+00 - CC-T/L Amplitude update : 5-th order DIIS - No. of excited states : 1 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Dipole & oscillator str : off - I/O scheme : Global Array Library - - Memory Information - ------------------ - Available GA space size is 98303951 doubles - Available MA space size is 98303156 doubles - - Maximum block size 63 doubles - - tile_dim = 5 - - Block Spin Irrep Size Offset Alpha - ------------------------------------------------- - 1 alpha a 5 doubles 0 1 - 2 beta a 5 doubles 5 1 - 3 alpha a 2 doubles 10 3 - 4 beta a 2 doubles 12 3 - - Global array virtual files algorithm will be used - - Parallel file system coherency ......... OK - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - Fock matrix recomputed - 1-e file size = 49 - 1-e file name = ./h2o.f1 - Cpu & wall time / sec 0.0 0.1 - - tce_ao2e: fast2e=1 - half-transformed integrals in memory - - 2-e (intermediate) file size = 6223 - 2-e (intermediate) file name = ./h2o.v2i - Cpu & wall time / sec 0.0 0.0 - - tce_mo2e: fast2e=1 - 2-e integrals stored in memory - - 2-e file size = 3922 - 2-e file name = ./h2o.v2 - Cpu & wall time / sec 0.0 0.0 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F - T1-number-of-tasks 1 - - t1 file size = 10 - t1 file name = ./h2o.t1 - t1 file handle = -999 - T2-number-of-boxes 2 - - t2 file size = 200 - t2 file name = ./h2o.t2 - t2 file handle = -996 - - CCSD iterations - ----------------------------------------------------------------- - Iter Residuum Correlation Cpu Wall V2*C2 - ----------------------------------------------------------------- - 1 0.0890248020193 -0.0356493255918 0.0 0.0 0.0 - 2 0.0308426861773 -0.0451482501347 0.0 0.0 0.0 - 3 0.0119368083676 -0.0480078880588 0.0 0.0 0.0 - 4 0.0049076781654 -0.0489971427381 0.0 0.0 0.0 - 5 0.0021144105803 -0.0493698778648 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000652745138 -0.0496275245270 0.0 0.0 0.0 - 7 0.0000210564797 -0.0496270802488 0.0 0.0 0.0 - 8 0.0000100963930 -0.0496273333037 0.0 0.0 0.0 - 9 0.0000050453066 -0.0496274658846 0.0 0.0 0.0 - 10 0.0000025517895 -0.0496275340514 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000001706008 -0.0496276025523 0.0 0.0 0.0 - 12 0.0000000579086 -0.0496276143651 0.0 0.0 0.0 - ----------------------------------------------------------------- - Iterations converged - CCSD correlation energy / hartree = -0.049627614365051 - CCSD total energy / hartree = -75.012793016636140 - - Singles contributions - - Doubles contributions - - Ground-state symmetry is a - - ========================================= - Excited-state calculation ( a symmetry) - ========================================= - Dim. of EOMCC iter. space 500 - - x1 file size = 10 - - x2 file size = 200 - EOMCCSD SOLVER TYPE 1 - - No. of initial right vectors 1 - - EOM-CCSD right-hand side iterations - -------------------------------------------------------------- - Residuum Omega / hartree Omega / eV Cpu Wall - -------------------------------------------------------------- - - Iteration 1 using 1 trial vectors - 0.3415388941192 0.5082275457323 13.82958 0.0 0.0 - - Iteration 2 using 2 trial vectors - 0.0602639748117 0.4558015384561 12.40300 0.0 0.0 - - Iteration 3 using 3 trial vectors - 0.0241951766974 0.4542651994822 12.36119 0.0 0.0 - - Iteration 4 using 4 trial vectors - 0.0096470398361 0.4541916242538 12.35919 0.0 0.0 - - Iteration 5 using 5 trial vectors - 0.0015061496452 0.4541745507030 12.35872 0.0 0.0 - - Iteration 6 using 6 trial vectors - 0.0009074477177 0.4541720038543 12.35865 0.0 0.0 - - Iteration 7 using 7 trial vectors - 0.0012320551593 0.4541685092973 12.35856 0.0 0.0 - - Iteration 8 using 8 trial vectors - 0.0007793706804 0.4541688822092 12.35857 0.0 0.0 - - Iteration 9 using 9 trial vectors - 0.0000177822440 0.4541689802753 12.35857 0.0 0.0 - - Iteration 10 using 10 trial vectors - 0.0000008289038 0.4541689065820 12.35857 0.0 0.0 - - Iteration 11 using 11 trial vectors - 0.0000001957256 0.4541689078285 12.35857 0.0 0.0 - - Iteration 12 using 12 trial vectors - 0.0000000826848 0.4541689078619 12.35857 0.0 0.0 - -------------------------------------------------------------- - Iterations converged - largest EOMCCSD amplitudes: R1 and R2 - - Singles contributions - 6a (alpha) --- 5a (alpha) 0.9495582085 - - Doubles contributions - 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) 0.1039531839 - 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) 0.1312282464 - 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) 0.1312282464 - 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) 0.1039531839 - - Parallel integral file used 1 records with 0 large values - - step -2 energy -74.55862411 - gradient 0.380791 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 7 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - - Forming initial guess at 3.4s - - - Loading old vectors from job with title : - - - - - Starting SCF solution at 3.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-10 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -74.9620751900 9.75D-03 8.33D-03 1.9 - 2 -74.9620875439 4.25D-05 2.79D-05 1.9 - 3 -74.9620875441 1.32D-09 9.47D-10 1.9 - 4 -74.9620875441 1.41D-12 8.84D-13 1.9 - - - Final RHF results - ------------------ - - Total SCF energy = -74.962087544076 - One-electron energy = -122.442506830226 - Two-electron energy = 38.246784783699 - Nuclear repulsion energy = 9.233634502450 - - Time for solution = 0.0s - - - Final eigenvalues - ----------------- - - 1 - 1 -20.2404 - 2 -1.2698 - 3 -0.6211 - 4 -0.4521 - 5 -0.3911 - 6 0.6087 - 7 0.7491 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.269824D+00 - MO Center= -3.8D-21, 8.5D-05, 7.7D-02, r^2= 5.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.832099 1 O s 1 -0.232674 1 O s - 6 0.159129 2 H s 7 0.159082 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.211059D-01 - MO Center= -1.3D-23, -2.9D-05, 1.4D-01, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.605777 1 O py 7 -0.444366 3 H s - 6 0.444365 2 H s - - Vector 4 Occ=2.000000D+00 E=-4.520554D-01 - MO Center= -1.1D-19, 5.3D-06, -1.6D-01, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.779539 1 O pz 2 -0.536343 1 O s - 7 0.275520 3 H s 6 0.275444 2 H s - - Vector 5 Occ=2.000000D+00 E=-3.910697D-01 - MO Center= 1.3D-19, 4.2D-05, -1.1D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.000000 1 O px - - Vector 6 Occ=0.000000D+00 E= 6.087449D-01 - MO Center= -2.4D-20, -5.1D-04, 3.9D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.893450 1 O s 7 -0.801205 3 H s - 6 -0.800516 2 H s 5 0.739259 1 O pz - - Vector 7 Occ=0.000000D+00 E= 7.491090D-01 - MO Center= -5.6D-25, 5.5D-04, 2.4D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994752 1 O py 6 -0.842547 2 H s - 7 0.841702 3 H s - - - center of mass - -------------- - x = 0.00000000 y = 0.00006627 z = -0.09073174 - - moments of inertia (a.u.) - ------------------ - 6.267499348935 0.000000000000 0.000000000000 - 0.000000000000 2.146056760929 0.000323024097 - 0.000000000000 0.000323024097 4.121442588006 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.37 2.00 1.83 4.55 - 2 H 1 0.81 0.81 - 3 H 1 0.81 0.81 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000006 0.000000 0.000558 - 1 0 0 1 0.679559 0.000000 0.057151 - - 2 2 0 0 -4.527856 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -3.227110 0.000000 4.089443 - 2 0 1 1 0.000003 0.000000 -0.000294 - 2 0 0 2 -4.007966 0.000000 1.918516 - - - Parallel integral file used 1 records with 0 large values - - NWChem Extensible Many-Electron Theory Module - --------------------------------------------- - - ====================================================== - This portion of the program was automatically - generated by a Tensor Contraction Engine (TCE). - The development of this portion of the program - and TCE was supported by US Department of Energy, - Office of Science, Office of Basic Energy Science. - TCE is a product of Battelle and PNNL. - Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). - ====================================================== - - General Information - ------------------- - Number of processors : 1 - Wavefunction type : Restricted Hartree-Fock - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of orbitals : 14 - Alpha orbitals : 7 - Beta orbitals : 7 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : singlet - Number of AO functions : 7 - Number of AO shells : 5 - Use of symmetry is : off - Symmetry adaption is : off - Schwarz screening : 0.10D-09 - - Correlation Information - ----------------------- - Calculation type : Coupled-cluster singles & doubles - Perturbative correction : none - Max iterations : 100 - Residual threshold : 0.10D-06 - T(0) DIIS level shift : 0.00D+00 - L(0) DIIS level shift : 0.00D+00 - T(1) DIIS level shift : 0.00D+00 - L(1) DIIS level shift : 0.00D+00 - T(R) DIIS level shift : 0.00D+00 - T(I) DIIS level shift : 0.00D+00 - CC-T/L Amplitude update : 5-th order DIIS - No. of excited states : 1 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Dipole & oscillator str : off - I/O scheme : Global Array Library - - Memory Information - ------------------ - Available GA space size is 98303951 doubles - Available MA space size is 98303156 doubles - - Maximum block size 63 doubles - - tile_dim = 5 - - Block Spin Irrep Size Offset Alpha - ------------------------------------------------- - 1 alpha a 5 doubles 0 1 - 2 beta a 5 doubles 5 1 - 3 alpha a 2 doubles 10 3 - 4 beta a 2 doubles 12 3 - - Global array virtual files algorithm will be used - - Parallel file system coherency ......... OK - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - Fock matrix recomputed - 1-e file size = 49 - 1-e file name = ./h2o.f1 - Cpu & wall time / sec 0.0 0.1 - - tce_ao2e: fast2e=1 - half-transformed integrals in memory - - 2-e (intermediate) file size = 6223 - 2-e (intermediate) file name = ./h2o.v2i - Cpu & wall time / sec 0.0 0.0 - - tce_mo2e: fast2e=1 - 2-e integrals stored in memory - - 2-e file size = 3922 - 2-e file name = ./h2o.v2 - Cpu & wall time / sec 0.0 0.0 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F - T1-number-of-tasks 1 - - t1 file size = 10 - t1 file name = ./h2o.t1 - t1 file handle = -999 - T2-number-of-boxes 2 - - t2 file size = 200 - t2 file name = ./h2o.t2 - t2 file handle = -996 - - CCSD iterations - ----------------------------------------------------------------- - Iter Residuum Correlation Cpu Wall V2*C2 - ----------------------------------------------------------------- - 1 0.0883762668417 -0.0350607092571 0.0 0.0 0.0 - 2 0.0304353785527 -0.0443786177663 0.0 0.0 0.0 - 3 0.0117101524134 -0.0471721917122 0.0 0.0 0.0 - 4 0.0047893135486 -0.0481330037587 0.0 0.0 0.0 - 5 0.0020536783418 -0.0484928538575 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000638196697 -0.0487392800799 0.0 0.0 0.0 - 7 0.0000206005774 -0.0487388422114 0.0 0.0 0.0 - 8 0.0000098700620 -0.0487390917953 0.0 0.0 0.0 - 9 0.0000049252527 -0.0487392233000 0.0 0.0 0.0 - 10 0.0000024864288 -0.0487392905622 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000001622333 -0.0487393575827 0.0 0.0 0.0 - 12 0.0000000550405 -0.0487393686399 0.0 0.0 0.0 - ----------------------------------------------------------------- - Iterations converged - CCSD correlation energy / hartree = -0.048739368639852 - CCSD total energy / hartree = -75.010826912716130 - - Singles contributions - - Doubles contributions - - Ground-state symmetry is a - - ========================================= - Excited-state calculation ( a symmetry) - ========================================= - Dim. of EOMCC iter. space 500 - - x1 file size = 10 - - x2 file size = 200 - EOMCCSD SOLVER TYPE 1 - - No. of initial right vectors 1 - - EOM-CCSD right-hand side iterations - -------------------------------------------------------------- - Residuum Omega / hartree Omega / eV Cpu Wall - -------------------------------------------------------------- - - Iteration 1 using 1 trial vectors - 0.3416023620696 0.5140907370318 13.98913 0.0 0.0 - - Iteration 2 using 2 trial vectors - 0.0598613338039 0.4622729353738 12.57909 0.0 0.0 - - Iteration 3 using 3 trial vectors - 0.0239405398844 0.4607734491855 12.53829 0.0 0.0 - - Iteration 4 using 4 trial vectors - 0.0092420638136 0.4607018384082 12.53634 0.0 0.0 - - Iteration 5 using 5 trial vectors - 0.0010697040526 0.4606866929735 12.53593 0.0 0.0 - - Iteration 6 using 6 trial vectors - 0.0002479595398 0.4606860777023 12.53591 0.0 0.0 - - Iteration 7 using 7 trial vectors - 0.0000778658824 0.4606857825415 12.53590 0.0 0.0 - - Iteration 8 using 8 trial vectors - 0.0000206064175 0.4606857849557 12.53590 0.0 0.0 - - Iteration 9 using 9 trial vectors - 0.0000118540215 0.4606858471920 12.53591 0.0 0.0 - - Iteration 10 using 10 trial vectors - 0.0000000167359 0.4606857973500 12.53590 0.0 0.0 - -------------------------------------------------------------- - Iterations converged - largest EOMCCSD amplitudes: R1 and R2 - - Singles contributions - 6a (alpha) --- 5a (alpha) -0.9507295277 - - Doubles contributions - 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) -0.1029707668 - 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) -0.1302374869 - 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) -0.1302374869 - 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) -0.1029707668 - - Parallel integral file used 1 records with 0 large values - - step 3 energy -74.55014112 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 7 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - - Forming initial guess at 4.0s - - - Loading old vectors from job with title : - - - - - Starting SCF solution at 4.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-10 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -74.9636115704 9.70D-03 8.27D-03 2.2 - 2 -74.9636237447 5.71D-05 3.54D-05 2.2 - 3 -74.9636237449 1.47D-09 1.11D-09 2.2 - 4 -74.9636237449 1.91D-12 1.37D-12 2.2 - - - Final RHF results - ------------------ - - Total SCF energy = -74.963623744947 - One-electron energy = -122.306343897290 - Two-electron energy = 38.182435450718 - Nuclear repulsion energy = 9.160284701624 - - Time for solution = 0.0s - - - Final eigenvalues - ----------------- - - 1 - 1 -20.2431 - 2 -1.2672 - 3 -0.6149 - 4 -0.4541 - 5 -0.3915 - 6 0.6030 - 7 0.7361 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.267234D+00 - MO Center= -4.8D-21, -8.4D-05, 6.8D-02, r^2= 5.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.834742 1 O s 1 -0.232883 1 O s - 7 0.158376 3 H s 6 0.158329 2 H s - - Vector 3 Occ=2.000000D+00 E=-6.149100D-01 - MO Center= 1.3D-23, 2.6D-05, 1.4D-01, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.607213 1 O py 7 -0.445615 3 H s - 6 0.445612 2 H s - - Vector 4 Occ=2.000000D+00 E=-4.540574D-01 - MO Center= -1.1D-19, -2.9D-06, -1.6D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.773934 1 O pz 2 -0.537535 1 O s - 6 0.280078 2 H s 7 0.279998 3 H s - - Vector 5 Occ=2.000000D+00 E=-3.914741D-01 - MO Center= 1.4D-19, -4.2D-05, -1.2D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.000000 1 O px - - Vector 6 Occ=0.000000D+00 E= 6.030394D-01 - MO Center= -2.4D-20, 5.3D-04, 3.9D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.876716 1 O s 6 -0.794067 2 H s - 7 -0.793354 3 H s 5 0.745529 1 O pz - - Vector 7 Occ=0.000000D+00 E= 7.360868D-01 - MO Center= 1.9D-23, -5.6D-04, 2.3D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.986596 1 O py 7 0.836151 3 H s - 6 -0.835288 2 H s - - - center of mass - -------------- - x = 0.00000000 y = -0.00006627 z = -0.10431955 - - moments of inertia (a.u.) - ------------------ - 6.364577064517 0.000000000000 0.000000000000 - 0.000000000000 2.243145059415 -0.000328261993 - 0.000000000000 -0.000328261993 4.121432005103 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.36 2.00 1.83 4.53 - 2 H 1 0.82 0.82 - 3 H 1 0.82 0.82 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000007 0.000000 -0.000558 - 1 0 0 1 0.678627 0.000000 -0.057151 - - 2 2 0 0 -4.533861 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -3.253303 0.000000 4.089432 - 2 0 1 1 -0.000003 0.000000 0.000305 - 2 0 0 2 -4.011750 0.000000 2.005296 - - - Parallel integral file used 1 records with 0 large values - - NWChem Extensible Many-Electron Theory Module - --------------------------------------------- - - ====================================================== - This portion of the program was automatically - generated by a Tensor Contraction Engine (TCE). - The development of this portion of the program - and TCE was supported by US Department of Energy, - Office of Science, Office of Basic Energy Science. - TCE is a product of Battelle and PNNL. - Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). - ====================================================== - - General Information - ------------------- - Number of processors : 1 - Wavefunction type : Restricted Hartree-Fock - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of orbitals : 14 - Alpha orbitals : 7 - Beta orbitals : 7 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : singlet - Number of AO functions : 7 - Number of AO shells : 5 - Use of symmetry is : off - Symmetry adaption is : off - Schwarz screening : 0.10D-09 - - Correlation Information - ----------------------- - Calculation type : Coupled-cluster singles & doubles - Perturbative correction : none - Max iterations : 100 - Residual threshold : 0.10D-06 - T(0) DIIS level shift : 0.00D+00 - L(0) DIIS level shift : 0.00D+00 - T(1) DIIS level shift : 0.00D+00 - L(1) DIIS level shift : 0.00D+00 - T(R) DIIS level shift : 0.00D+00 - T(I) DIIS level shift : 0.00D+00 - CC-T/L Amplitude update : 5-th order DIIS - No. of excited states : 1 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Dipole & oscillator str : off - I/O scheme : Global Array Library - - Memory Information - ------------------ - Available GA space size is 98303951 doubles - Available MA space size is 98303156 doubles - - Maximum block size 63 doubles - - tile_dim = 5 - - Block Spin Irrep Size Offset Alpha - ------------------------------------------------- - 1 alpha a 5 doubles 0 1 - 2 beta a 5 doubles 5 1 - 3 alpha a 2 doubles 10 3 - 4 beta a 2 doubles 12 3 - - Global array virtual files algorithm will be used - - Parallel file system coherency ......... OK - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - Fock matrix recomputed - 1-e file size = 49 - 1-e file name = ./h2o.f1 - Cpu & wall time / sec 0.0 0.1 - - tce_ao2e: fast2e=1 - half-transformed integrals in memory - - 2-e (intermediate) file size = 6223 - 2-e (intermediate) file name = ./h2o.v2i - Cpu & wall time / sec 0.0 0.0 - - tce_mo2e: fast2e=1 - 2-e integrals stored in memory - - 2-e file size = 3922 - 2-e file name = ./h2o.v2 - Cpu & wall time / sec 0.0 0.0 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F - T1-number-of-tasks 1 - - t1 file size = 10 - t1 file name = ./h2o.t1 - t1 file handle = -999 - T2-number-of-boxes 2 - - t2 file size = 200 - t2 file name = ./h2o.t2 - t2 file handle = -996 - - CCSD iterations - ----------------------------------------------------------------- - Iter Residuum Correlation Cpu Wall V2*C2 - ----------------------------------------------------------------- - 1 0.0891599164062 -0.0358882565409 0.0 0.0 0.0 - 2 0.0309278294232 -0.0454397732923 0.0 0.0 0.0 - 3 0.0119830147439 -0.0483143600805 0.0 0.0 0.0 - 4 0.0049278849373 -0.0493094283051 0.0 0.0 0.0 - 5 0.0021215539692 -0.0496846252877 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000651015222 -0.0499439405079 0.0 0.0 0.0 - 7 0.0000208044329 -0.0499434948357 0.0 0.0 0.0 - 8 0.0000099517749 -0.0499437432675 0.0 0.0 0.0 - 9 0.0000049682719 -0.0499438723613 0.0 0.0 0.0 - 10 0.0000025110984 -0.0499439386713 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000001693216 -0.0499440052012 0.0 0.0 0.0 - 12 0.0000000571873 -0.0499440170331 0.0 0.0 0.0 - ----------------------------------------------------------------- - Iterations converged - CCSD correlation energy / hartree = -0.049944017033058 - CCSD total energy / hartree = -75.013567761979970 - - Singles contributions - - Doubles contributions - - Ground-state symmetry is a - - ========================================= - Excited-state calculation ( a symmetry) - ========================================= - Dim. of EOMCC iter. space 500 - - x1 file size = 10 - - x2 file size = 200 - EOMCCSD SOLVER TYPE 1 - - No. of initial right vectors 1 - - EOM-CCSD right-hand side iterations - -------------------------------------------------------------- - Residuum Omega / hartree Omega / eV Cpu Wall - -------------------------------------------------------------- - - Iteration 1 using 1 trial vectors - 0.3408234800630 0.5082741302369 13.83085 0.0 0.0 - - Iteration 2 using 2 trial vectors - 0.0601429317063 0.4558705671297 12.40487 0.0 0.0 - - Iteration 3 using 3 trial vectors - 0.0242548285686 0.4543302543447 12.36296 0.0 0.0 - - Iteration 4 using 4 trial vectors - 0.0093575705200 0.4542584354715 12.36101 0.0 0.0 - - Iteration 5 using 5 trial vectors - 0.0010781931713 0.4542431850774 12.36059 0.0 0.0 - - Iteration 6 using 6 trial vectors - 0.0002535938441 0.4542423586059 12.36057 0.0 0.0 - - Iteration 7 using 7 trial vectors - 0.0000810200448 0.4542420223504 12.36056 0.0 0.0 - - Iteration 8 using 8 trial vectors - 0.0000215546971 0.4542420228064 12.36056 0.0 0.0 - - Iteration 9 using 9 trial vectors - 0.0000131739369 0.4542420929913 12.36056 0.0 0.0 - - Iteration 10 using 10 trial vectors - 0.0000000189042 0.4542420370317 12.36056 0.0 0.0 - -------------------------------------------------------------- - Iterations converged - largest EOMCCSD amplitudes: R1 and R2 - - Singles contributions - 6a (alpha) --- 5a (alpha) 0.9494832164 - - Doubles contributions - 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) 0.1041302666 - 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) 0.1317324418 - 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) 0.1317324418 - 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) 0.1041302666 - - Parallel integral file used 1 records with 0 large values - - step -3 energy -74.55932572 - gradient 0.459230 - - - TCE ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -0.221435 0.000000 -0.000091 0.375029 - 2 H 0.000000 1.429937 0.885740 0.000000 -0.309350 -0.187479 - 3 H 0.000000 -1.429937 0.885740 0.000000 0.309441 -0.187550 - - - - Deleting state for tce with suffix numg - ./h2o.movecs - - - Task times cpu: 2.5s wall: 4.5s - - - NWChem Input Module - ------------------- - - - Summary of allocated global arrays ------------------------------------ - No active global arrays - - - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 5750 5750 6.09e+04 5970 3.05e+04 0 0 0 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 5.29e+07 2.34e+06 4.19e+07 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 145664 bytes - -MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks -MA usage statistics: - - allocation statistics: - heap stack - ---- ----- - current number of blocks 0 0 - maximum number of blocks 17 37 - current total bytes 0 0 - maximum total bytes 1053576 22510536 - maximum total K-bytes 1054 22511 - maximum total M-bytes 2 23 - - - CITATION - -------- - Please cite the following reference when publishing - results obtained with NWChem: - - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, - R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, - V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - Total times cpu: 2.5s wall: 4.8s diff --git a/QA/tests/tce_eomccsd_gradient/h2o_eomccsd.nw b/QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.nw similarity index 100% rename from QA/tests/tce_eomccsd_gradient/h2o_eomccsd.nw rename to QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.nw From b36c0e7c4765fa0324ae8f586c71f06963f66502 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 21 Jun 2023 19:25:32 -0700 Subject: [PATCH 222/392] fixes for ifort --- src/libext/elpa/build_elpa.sh | 112 +++++++++++++++++++++++----------- 1 file changed, 77 insertions(+), 35 deletions(-) diff --git a/src/libext/elpa/build_elpa.sh b/src/libext/elpa/build_elpa.sh index e553320298..964dab49d9 100755 --- a/src/libext/elpa/build_elpa.sh +++ b/src/libext/elpa/build_elpa.sh @@ -19,11 +19,18 @@ fi tar xzf elpa-${VERSION}.tar.gz ln -sf elpa-${VERSION} elpa cd elpa +export SRCDIR=`pwd` +if [ ! -f configure ]; then + sh ./autogen.sh +fi UNAME_S=$(uname -s) if [[ ${UNAME_S} == Linux ]]; then export ARFLAGS=rU fi if [[ ${UNAME_S} == Darwin ]]; then +rm -f check_thread_affinity.patch +wget https://raw.githubusercontent.com/conda-forge/elpa-feedstock/main/recipe/check_thread_affinity.patch +patch -p2 -s -N < check_thread_affinity.patch if [[ -z "$HOMEBREW_PREFIX" ]]; then HOMEBREW_PREFIX=/usr/local fi @@ -82,37 +89,64 @@ if [[ ${GOTCLANG} == "1" ]] ; then # if [[ ${UNAME_S} == Linux ]]; then # export FORTRAN_CPP=/usr/bin/cpp # fi - CFLAGS+=" -Wno-error=implicit-function-declaration " + MYCFLAGS+=" -Wno-error=implicit-function-declaration " fi # check gfortran version for arg check GFORTRAN_EXTRA=$(echo $FC | cut -c 1-8) if [[ ${GFORTRAN_EXTRA} == gfortran ]] || [[ ${PE_ENV} == GNU ]] || [[ ${FC} == flang ]] || [[ ${PE_ENV} == AOCC ]]; then let GFOVERSIONGT7=$(expr `${FC} -dumpversion | cut -f1 -d.` \> 7) if [[ ${GFOVERSIONGT7} == 1 ]]; then - FCFLAGS+=' -std=legacy ' + MYFCFLAGS+=' -std=legacy ' fi sixty4_int+=" --disable-mpi-module " fi if [[ ${FC} == nvfortran ]] || [[ ${PE_ENV} == NVIDIA ]] ; then sixty4_int+=" --disable-mpi-module " - FCFLAGS+=" -fPIC" - CFLAGS+=" -fPIC" + MYFCFLAGS+=" -fPIC" + MYCFLAGS+=" -fPIC" fi if [[ ${FC} == ifort ]] || [[ ${FC} == ifx ]] || [[ ${PE_ENV} == INTEL ]] ; then - FCFLAGS+=' -fpp' - FCFLAGS+=" -fPIC" - CFLAGS+=" -fPIC" +# MYFCFLAGS+=' -fpp' +# MYFCFLAGS+=" -fPIC" +# sixty4_int+=" --disable-mpi-module " +# MYCFLAGS+=" -fPIC" #force CC=gcc export I_MPI_CC=gcc export I_MPI_FC=ifort export CC=gcc - MYLINK+=" -fPIC" + export USE_MANUALCPP=1 +# MYLINK+=" -fPIC" + +# CPP="cpp -E" fi +if [[ ! -z "$MKLROOT" ]] ; then + if [[ ${BLAS_SIZE} == 8 ]]; then + SCALAPCK_FCFLAGS+=" -I${MKLROOT}/include/intel64/ilp64" + else + SCALAPACK_FCFLAGS+=" -I${MKLROOT}/include/intel64/lp64" + fi +fi +if [[ -z "$MPICH_FC" ]] ; then + export MPICH_FC="$FC" +fi +echo MPICH_FC is "$MPICH_FC" +if [[ -z "$MPICH_CC" ]] ; then + export MPICH_CC="$CC" +fi +echo MPICH_CC is "$MPICH_CC" +#Intel MPI +if [[ -z "$I_MPI_F90" ]] ; then + export I_MPI_F90="$FC" +fi +if [[ -z "$I_MPI_CC" ]] ; then + export I_MPI_CC="$CC" +fi +echo I_MPI_F90 is "$I_MPI_F90" if [[ -z "${FORCETARGET}" ]]; then FORCETARGET="-disable-sse -disable-sse-assembly --disable-avx --disable-avx2 --disable-avx512 " fi #FORCETARGET -if [[ "${USE_HWOPT}" == "1" ]] && [[ "${USE_HWOPT}" == "y" ]] &&[[ "${USE_HWOPT}" != "Y" ]] && [[ ${UNAME_S} == Linux ]]; then +if [[ "${USE_HWOPT}" != "0" ]] && [[ "${USE_HWOPT}" != "n" ]] &&[[ "${USE_HWOPT}" != "N" ]] && [[ ${UNAME_S} == Linux ]]; then if [[ ${UNAME_S} == Linux ]]; then CPU_FLAGS=$(cat /proc/cpuinfo | grep flags |tail -n 1) CPU_FLAGS_2=$(cat /proc/cpuinfo | grep flags |tail -n 1) @@ -126,11 +160,18 @@ fi GOTAVX512=$(echo ${CPU_FLAGS} | tr 'A-Z' 'a-z'| awk ' /avx512f/{print "Y"}') GOTCLZERO=$(echo ${CPU_FLAGS} | tr 'A-Z' 'a-z'| awk ' /clzero/{print "Y"}') if [[ ${CC} == icc ]] ; then - CFLAGS+=" -xhost " + MYCFLAGS+=" -xhost " elif [[ ${CC} == nvc ]] || [[ ${PE_ENV} == NVIDIA ]] ; then - CFLAGS+=" -tp native" + MYCFLAGS+=" -tp native" elif [[ ${CC} == gcc ]] || [[ ${GOTCLANG} == "1" ]] || [[ ${CC} == cc ]]; then - CFLAGS+=" -mtune=native -march=native " + MYCFLAGS+=" -mtune=native -march=native " +fi +if [[ ${CC} == ifort ]] ; then + MYFCFLAGS+=" -O3 -xhost " +elif [[ ${FC} == nvfortran ]] || [[ ${PE_ENV} == NVIDIA ]] ; then + MYCFLAGS+=" -tp native" +elif [[ ${FC} == gfortran ]] ; then + MYFCFLAGS+=" -O3 -mtune=native -march=native " fi if [[ "${GOTAVX}" == "Y" ]]; then echo "using AVX instructions" @@ -139,7 +180,7 @@ fi if [[ "${GOTAVX2}" == "Y" ]]; then echo "using AVX2 instructions" FORCETARGET=" --enable-sse-assembly --enable-avx --enable-avx2 --disable-avx512 " -# CFLAGS+=" -mmmx -msse -msse2 -msse3 -mssse3 -msse4.1 -msse4.2 -maes -mavx -mfma -mavx2 " +# MYCFLAGS+=" -mmmx -msse -msse2 -msse3 -mssse3 -msse4.1 -msse4.2 -maes -mavx -mfma -mavx2 " fi if [[ "${GOTAVX512}" == "Y" ]]; then echo "using AVX512 instructions" @@ -156,15 +197,9 @@ if [[ `${CC} -dM -E - < /dev/null 2> /dev/null | grep -c GNU` > 0 ]] ; then fi fi -if [ ! -f configure ]; then - sh ./autogen.sh -fi # patch affinity -rm -f check_thread_affinity.patch -wget https://raw.githubusercontent.com/conda-forge/elpa-feedstock/main/recipe/check_thread_affinity.patch -patch -p2 -s -N < check_thread_affinity.patch -mkdir -p build -cd build +#mkdir -p build +#cd build if [[ ! -z "${BUILD_SCALAPACK}" ]]; then MYLINK+=" -L${NWCHEM_TOP}/src/libext/lib -lnwc_scalapack" fi @@ -180,25 +215,26 @@ fi if [[ ! -z "${BLASOPT}" ]]; then MYLINK+=" ${BLASOPT} " fi -export CFLAGS -export FCFLAGS -echo FCFLAGS is $FCFLAGS -echo CFLAGS is $CFLAGS +echo MYFCFLAGS is $MYFCFLAGS +echo MYCFLAGS is $MYCFLAGS echo 64ints is $sixty4_int echo MYLINK is "${MYLINK}" -export SCALAPACK_FCFLAGS="${MYLINK}" export SCALAPACK_LDFLAGS="${MYLINK}" -export LIBS="${MYLINK}" export FC=$MPIF90 export CC=$MPICC -../configure \ - $sixty4_int \ - --disable-option-checking \ - --disable-dependency-tracking \ - --disable-shared --enable-static \ - --disable-c-tests \ - ${FORCETARGET} \ +#hack +#MYFCFLAGS="-O3 -xAVX2" +#MYCFLAGS="-O3 -march=native -mavx2 -mfma -funsafe-loop-optimizations -funsafe-math-optimizations -ftree-vect-loop-version -ftree-vectorize" + FC=$MPIF90 CC=$MPICC ./configure \ + --enable-option-checking=fatal \ + CFLAGS="$MYCFLAGS" \ + FCFLAGS="$MYFCFLAGS" \ + SCALAPACK_LDFLAGS="$SCALAPACK_LDFLAGS" \ + SCALAPACK_FCFLAGS="$SCALAPACK_FCFLAGS" \ + $sixty4_int \ + ${FORCETARGET} \ --prefix=${NWCHEM_TOP}/src/libext +unset FORCETARGET unset LIBS unset FCFLAGS unset CFLAGS @@ -206,7 +242,13 @@ unset SCALAPACK_FCFLAGS unset SCALAPACK_LDFLAGS echo mpif90 is `which mpif90` echo MPIF90 is "$MPIF90" - make V=0 -j1 FC=$MPIF90 CC=$MPICC -l0.0001 +# make V=0 -j1 FC=$MPIF90 CC=$MPICC -l0.0001 +# FC=$MPIF90 CC=$MPICC make V=1 +if [[ "$USE_MANUALCPP" == 1 ]]; then + make FC="$SRCDIR/remove_xcompiler $SRCDIR/manual_cpp mpif90" -j5 +else + make -j5 +fi if [[ "$?" != "0" ]]; then echo " " echo "Elpa compilation failed" From 17108665b020925202a93440a2c5f11084f06316 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 21 Jun 2023 19:51:07 -0700 Subject: [PATCH 223/392] FCFLAGS for scalapack detection --- src/libext/elpa/build_elpa.sh | 1 + 1 file changed, 1 insertion(+) diff --git a/src/libext/elpa/build_elpa.sh b/src/libext/elpa/build_elpa.sh index 964dab49d9..4556fd7c9b 100755 --- a/src/libext/elpa/build_elpa.sh +++ b/src/libext/elpa/build_elpa.sh @@ -220,6 +220,7 @@ echo MYCFLAGS is $MYCFLAGS echo 64ints is $sixty4_int echo MYLINK is "${MYLINK}" export SCALAPACK_LDFLAGS="${MYLINK}" +export SCALAPACK_FCFLAGS+="${MYLINK}" export FC=$MPIF90 export CC=$MPICC #hack From efa53ef52814c996d2c1b4a2f23ef183354d17b8 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 31 May 2023 15:43:05 -0700 Subject: [PATCH 224/392] fix for clang C compilers --- src/libext/scalapack/build_scalapa.sh | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh index 6249acf437..0c8815e744 100755 --- a/src/libext/scalapack/build_scalapa.sh +++ b/src/libext/scalapack/build_scalapa.sh @@ -166,11 +166,6 @@ fi #if [[ ! -z "$BUILD_SCALAPACK" ]] ; then # Fortran_FLAGS+=-I"$NWCHEM_TOP"/src/libext/include #fi -#fix for clang 12 error in implicit-function-declaration -GOTCLANG=$( "$MPICC" -dM -E - /dev/null |grep __clang__|head -1|cut -c19) -if [[ ${GOTCLANG} == "1" ]] ; then - C_FLAGS=" -Wno-error=implicit-function-declaration " -fi echo "SCALAPACK_SIZE" is $SCALAPACK_SIZE if [[ ${FC} == ftn ]]; then if [[ ${PE_ENV} == PGI ]]; then @@ -213,6 +208,7 @@ if [[ -z "$I_MPI_CC" ]] ; then export I_MPI_CC="$CC" fi echo I_MPI_F90 is "$I_MPI_F90" +echo I_MPI_CC is "$I_MPI_CC" if [[ -z "$PE_ENV" ]] ; then #check if mpif90 and FC are consistent MPIF90_EXTRA=$(${NWCHEM_TOP}/src/config/strip_compiler.sh `${MPIF90} -show`) @@ -225,6 +221,11 @@ if [[ -z "$PE_ENV" ]] ; then exit 1 fi fi +#fix for clang 12 error in implicit-function-declaration +GOTCLANG=$( "$MPICC" -dM -E - /dev/null |grep __clang__|head -1|cut -c19) +if [[ ${GOTCLANG} == "1" ]] ; then + C_FLAGS=" -Wno-error=implicit-function-declaration " +fi if [[ "$SCALAPACK_SIZE" == 8 ]] ; then if [[ ${FC} == f95 ]] || [[ ${FC_EXTRA} == gfortran ]] ; then Fortran_FLAGS+=" -fdefault-integer-8 -w " From 770b8c2e3ce751a272d611f1d168d049806e345e Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 22 Jun 2023 00:19:41 -0700 Subject: [PATCH 225/392] use cmake 3.24 to get scalapack that elpa can use --- src/libext/scalapack/build_scalapa.sh | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh index 0c8815e744..8a7cdabe22 100755 --- a/src/libext/scalapack/build_scalapa.sh +++ b/src/libext/scalapack/build_scalapa.sh @@ -65,7 +65,7 @@ fi CMAKE_VER_MAJ=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f1) CMAKE_VER_MIN=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f2) echo CMAKE_VER is ${CMAKE_VER_MAJ} ${CMAKE_VER_MIN} -if ((CMAKE_VER_MAJ < 3)) || (((CMAKE_VER_MAJ > 2) && (CMAKE_VER_MIN < 8))); then +if ((CMAKE_VER_MAJ < 3)) || (((CMAKE_VER_MAJ > 2) && (CMAKE_VER_MIN < 24))); then cmake_instdir=../libext_utils get_cmake_release $cmake_instdir status=$? @@ -282,11 +282,11 @@ fi echo " $MPIF90 -show is " `$MPIF90 -show` echo LDFLAGS is $LDFLAGS if [[ ${FC} == nvfortran ]] ; then - echo compiling with CC="$MPICC" FC=$FC MPIF90=$MPIF90 CFLAGS="$C_FLAGS" FFLAGS="$Fortran_FLAGS" $CMAKE -Wno-dev ../ -DCMAKE_BUILD_TYPE=RelWithDebInfo -DCMAKE_C_FLAGS="$C_FLAGS" -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DTEST_SCALAPACK=OFF -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=OFF -DBLAS_openblas_LIBRARY="$BLASOPT" -DBLAS_LIBRARIES="$BLASOPT" -DLAPACK_openblas_LIBRARY="$BLASOPT" -DLAPACK_LIBRARIES="$BLASOPT" -DCMAKE_Fortran_FLAGS_RELWITHDEBINFO="-O2 -g -DNDEBUG $Fortran_FLAGS" $CMAKE_EXTRA -DMPI_Fortran_COMPILE_OPTIONS="$Fortran_FLAGS" - CC="$MPICC" FC=$FC MPIF90=$MPIF90 CFLAGS="$C_FLAGS" FFLAGS="$Fortran_FLAGS" $CMAKE -Wdev ../ -DCMAKE_BUILD_TYPE=RelWithDebInfo -DCMAKE_C_FLAGS="$C_FLAGS" -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DTEST_SCALAPACK=OFF -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=OFF -DBLAS_openblas_LIBRARY="$BLASOPT" -DBLAS_LIBRARIES="$BLASOPT" -DLAPACK_openblas_LIBRARY="$BLASOPT" -DLAPACK_LIBRARIES="$BLASOPT" -DCMAKE_Fortran_FLAGS_RELWITHDEBINFO="-O2 -g -DNDEBUG $Fortran_FLAGS" $CMAKE_EXTRA -DMPI_Fortran_COMPILE_OPTIONS="$Fortran_FLAGS" + echo compiling with CC="$MPICC" FC=$FC MPIF90=$MPIF90 CFLAGS="$C_FLAGS" FFLAGS="$Fortran_FLAGS" $CMAKE -Wno-dev ../ -DCMAKE_BUILD_TYPE=MinSizeRel -DCMAKE_C_FLAGS="$C_FLAGS" -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DTEST_SCALAPACK=OFF -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=OFF -DBLAS_openblas_LIBRARY="$BLASOPT" -DBLAS_LIBRARIES="$BLASOPT" -DLAPACK_openblas_LIBRARY="$BLASOPT" -DLAPACK_LIBRARIES="$BLASOPT" -DCMAKE_Fortran_FLAGS_RELWITHDEBINFO="-O2 -g -DNDEBUG $Fortran_FLAGS" $CMAKE_EXTRA -DMPI_Fortran_COMPILE_OPTIONS="$Fortran_FLAGS" + CC="$MPICC" FC=$FC MPIF90=$MPIF90 CFLAGS="$C_FLAGS" FFLAGS="$Fortran_FLAGS" $CMAKE -Wdev ../ -DCMAKE_BUILD_TYPE=MinSizeRel -DCMAKE_C_FLAGS="$C_FLAGS" -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DTEST_SCALAPACK=OFF -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=OFF -DBLAS_openblas_LIBRARY="$BLASOPT" -DBLAS_LIBRARIES="$BLASOPT" -DLAPACK_openblas_LIBRARY="$BLASOPT" -DLAPACK_LIBRARIES="$BLASOPT" -DCMAKE_Fortran_FLAGS_RELWITHDEBINFO="-O2 -g -DNDEBUG $Fortran_FLAGS" $CMAKE_EXTRA -DMPI_Fortran_COMPILE_OPTIONS="$Fortran_FLAGS" else - echo compiling with CC="$MPICC" CFLAGS="$C_FLAGS" FC=$MPIF90 FFLAGS="$Fortran_FLAGS" $CMAKE -Wno-dev ../ -DCMAKE_BUILD_TYPE=RelWithDebInfo -DCMAKE_C_FLAGS="$C_FLAGS" -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DTEST_SCALAPACK=OFF -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=OFF -DBLAS_openblas_LIBRARY="$BLASOPT" -DBLAS_LIBRARIES="$BLASOPT" -DLAPACK_openblas_LIBRARY="$BLASOPT" -DLAPACK_LIBRARIES="$BLASOPT" -DCMAKE_Fortran_FLAGS_RELWITHDEBINFO="-O2 -g -DNDEBUG $Fortran_FLAGS" $CMAKE_EXTRA - CC="$MPICC" FC=$MPIF90 CFLAGS="$C_FLAGS" FFLAGS="$Fortran_FLAGS" $CMAKE -Wdev ../ -DCMAKE_BUILD_TYPE=RelWithDebInfo -DCMAKE_C_FLAGS="$C_FLAGS" -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DTEST_SCALAPACK=OFF -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=OFF -DBLAS_openblas_LIBRARY="$BLASOPT" -DBLAS_LIBRARIES="$BLASOPT" -DLAPACK_openblas_LIBRARY="$BLASOPT" -DLAPACK_LIBRARIES="$BLASOPT" -DCMAKE_Fortran_FLAGS_RELWITHDEBINFO="-O2 -g -DNDEBUG $Fortran_FLAGS" $CMAKE_EXTRA + echo compiling with CC="$MPICC" CFLAGS="$C_FLAGS" FC=$MPIF90 FFLAGS="$Fortran_FLAGS" $CMAKE -Wno-dev ../ -DCMAKE_BUILD_TYPE=MinSizeRel -DCMAKE_C_FLAGS="$C_FLAGS" -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DTEST_SCALAPACK=OFF -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=OFF -DBLAS_openblas_LIBRARY="$BLASOPT" -DBLAS_LIBRARIES="$BLASOPT" -DLAPACK_openblas_LIBRARY="$BLASOPT" -DLAPACK_LIBRARIES="$BLASOPT" -DCMAKE_Fortran_FLAGS_RELWITHDEBINFO="-O2 -g -DNDEBUG $Fortran_FLAGS" $CMAKE_EXTRA + CC="$MPICC" FC=$MPIF90 CFLAGS="$C_FLAGS" FFLAGS="$Fortran_FLAGS" $CMAKE -Wdev ../ -DCMAKE_BUILD_TYPE=MinSizeRel -DCMAKE_C_FLAGS="$C_FLAGS" -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DTEST_SCALAPACK=OFF -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=OFF -DBLAS_openblas_LIBRARY="$BLASOPT" -DBLAS_LIBRARIES="$BLASOPT" -DLAPACK_openblas_LIBRARY="$BLASOPT" -DLAPACK_LIBRARIES="$BLASOPT" -DCMAKE_Fortran_FLAGS_RELWITHDEBINFO="-O2 -g -DNDEBUG $Fortran_FLAGS" $CMAKE_EXTRA fi if [[ "$?" != "0" ]]; then echo " " From 71eae876d21368d07cd614dd03f836f0bd8d8b72 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= Date: Thu, 22 Jun 2023 01:04:32 -0700 Subject: [PATCH 226/392] always ok install cmake 3.24 --- src/libext/scalapack/build_scalapa.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh index 8a7cdabe22..1190069c2d 100755 --- a/src/libext/scalapack/build_scalapa.sh +++ b/src/libext/scalapack/build_scalapa.sh @@ -65,7 +65,7 @@ fi CMAKE_VER_MAJ=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f1) CMAKE_VER_MIN=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f2) echo CMAKE_VER is ${CMAKE_VER_MAJ} ${CMAKE_VER_MIN} -if ((CMAKE_VER_MAJ < 3)) || (((CMAKE_VER_MAJ > 2) && (CMAKE_VER_MIN < 24))); then +if ((CMAKE_VER_MAJ < 3)) || (((CMAKE_VER_MAJ > 2) && (CMAKE_VER_MIN < 99))); then cmake_instdir=../libext_utils get_cmake_release $cmake_instdir status=$? From 14541f80978525264fdb6e3010a17bf26732f4f8 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 22 Jun 2023 00:18:32 -0700 Subject: [PATCH 227/392] updates --- src/libext/elpa/build_elpa.sh | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/src/libext/elpa/build_elpa.sh b/src/libext/elpa/build_elpa.sh index 4556fd7c9b..1ca3eff8f9 100755 --- a/src/libext/elpa/build_elpa.sh +++ b/src/libext/elpa/build_elpa.sh @@ -19,6 +19,8 @@ fi tar xzf elpa-${VERSION}.tar.gz ln -sf elpa-${VERSION} elpa cd elpa +mkdir -p build +cd build export SRCDIR=`pwd` if [ ! -f configure ]; then sh ./autogen.sh @@ -226,13 +228,17 @@ export CC=$MPICC #hack #MYFCFLAGS="-O3 -xAVX2" #MYCFLAGS="-O3 -march=native -mavx2 -mfma -funsafe-loop-optimizations -funsafe-math-optimizations -ftree-vect-loop-version -ftree-vectorize" - FC=$MPIF90 CC=$MPICC ./configure \ + FC=$MPIF90 CC=$MPICC ../configure \ --enable-option-checking=fatal \ CFLAGS="$MYCFLAGS" \ FCFLAGS="$MYFCFLAGS" \ SCALAPACK_LDFLAGS="$SCALAPACK_LDFLAGS" \ SCALAPACK_FCFLAGS="$SCALAPACK_FCFLAGS" \ $sixty4_int \ + --disable-option-checking \ + --disable-dependency-tracking \ + --disable-shared --enable-static \ + --disable-c-tests \ ${FORCETARGET} \ --prefix=${NWCHEM_TOP}/src/libext unset FORCETARGET From 7c69aa1d970c8a8263dafcc6a8fc29ab8d465191 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= Date: Thu, 22 Jun 2023 00:44:34 -0700 Subject: [PATCH 228/392] move autogen.sh --- src/libext/elpa/build_elpa.sh | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/libext/elpa/build_elpa.sh b/src/libext/elpa/build_elpa.sh index 1ca3eff8f9..09591c23fd 100755 --- a/src/libext/elpa/build_elpa.sh +++ b/src/libext/elpa/build_elpa.sh @@ -19,12 +19,12 @@ fi tar xzf elpa-${VERSION}.tar.gz ln -sf elpa-${VERSION} elpa cd elpa -mkdir -p build -cd build -export SRCDIR=`pwd` if [ ! -f configure ]; then sh ./autogen.sh fi +mkdir -p build +cd build +export SRCDIR=`pwd` UNAME_S=$(uname -s) if [[ ${UNAME_S} == Linux ]]; then export ARFLAGS=rU From ab00a9cebbf484a8e98a33bd0f3619d959257176 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 22 Jun 2023 16:19:03 -0700 Subject: [PATCH 229/392] fixes --- src/libext/elpa/build_elpa.sh | 57 +++++++++++++++++------------------ 1 file changed, 28 insertions(+), 29 deletions(-) diff --git a/src/libext/elpa/build_elpa.sh b/src/libext/elpa/build_elpa.sh index 09591c23fd..eb627b4426 100755 --- a/src/libext/elpa/build_elpa.sh +++ b/src/libext/elpa/build_elpa.sh @@ -19,20 +19,22 @@ fi tar xzf elpa-${VERSION}.tar.gz ln -sf elpa-${VERSION} elpa cd elpa +rm -f check_thread_affinity.patch +wget https://raw.githubusercontent.com/conda-forge/elpa-feedstock/main/recipe/check_thread_affinity.patch +patch -p2 -s -N < check_thread_affinity.patch if [ ! -f configure ]; then sh ./autogen.sh fi +export SRCDIR=`pwd` mkdir -p build cd build -export SRCDIR=`pwd` UNAME_S=$(uname -s) if [[ ${UNAME_S} == Linux ]]; then export ARFLAGS=rU fi +MYCFLAGS+=" -Wno-error=implicit-function-declaration " +MYCFLAGS+=" -Wno-error=format " if [[ ${UNAME_S} == Darwin ]]; then -rm -f check_thread_affinity.patch -wget https://raw.githubusercontent.com/conda-forge/elpa-feedstock/main/recipe/check_thread_affinity.patch -patch -p2 -s -N < check_thread_affinity.patch if [[ -z "$HOMEBREW_PREFIX" ]]; then HOMEBREW_PREFIX=/usr/local fi @@ -45,7 +47,7 @@ fi exit 1 else echo FORTRAN_CPP is $FORTRAN_CPP - fi + fi fi if [[ "$FC" = "ftn" ]] ; then MPIF90="ftn" @@ -88,9 +90,9 @@ else GOTCLANG=$( "$MPICC" -dM -E - /dev/null |grep __clang__|head -1|cut -c19) fi if [[ ${GOTCLANG} == "1" ]] ; then -# if [[ ${UNAME_S} == Linux ]]; then -# export FORTRAN_CPP=/usr/bin/cpp -# fi + if [[ ${UNAME_S} == Linux ]]; then + export FORTRAN_CPP=/usr/bin/cpp + fi MYCFLAGS+=" -Wno-error=implicit-function-declaration " fi # check gfortran version for arg check @@ -113,9 +115,9 @@ if [[ ${FC} == ifort ]] || [[ ${FC} == ifx ]] || [[ ${PE_ENV} == INTEL ]] ; then # sixty4_int+=" --disable-mpi-module " # MYCFLAGS+=" -fPIC" #force CC=gcc - export I_MPI_CC=gcc export I_MPI_FC=ifort - export CC=gcc +# export I_MPI_CC=gcc +# export CC=gcc export USE_MANUALCPP=1 # MYLINK+=" -fPIC" @@ -123,7 +125,7 @@ if [[ ${FC} == ifort ]] || [[ ${FC} == ifx ]] || [[ ${PE_ENV} == INTEL ]] ; then fi if [[ ! -z "$MKLROOT" ]] ; then if [[ ${BLAS_SIZE} == 8 ]]; then - SCALAPCK_FCFLAGS+=" -I${MKLROOT}/include/intel64/ilp64" + SCALAPACK_FCFLAGS+=" -I${MKLROOT}/include/intel64/ilp64" else SCALAPACK_FCFLAGS+=" -I${MKLROOT}/include/intel64/lp64" fi @@ -148,20 +150,24 @@ echo I_MPI_F90 is "$I_MPI_F90" if [[ -z "${FORCETARGET}" ]]; then FORCETARGET="-disable-sse -disable-sse-assembly --disable-avx --disable-avx2 --disable-avx512 " fi #FORCETARGET -if [[ "${USE_HWOPT}" != "0" ]] && [[ "${USE_HWOPT}" != "n" ]] &&[[ "${USE_HWOPT}" != "N" ]] && [[ ${UNAME_S} == Linux ]]; then +if [[ ${CC} == icx ]] ; then + MYCFLAGS+=" -xhost " +fi +if [[ "${USE_HWOPT}" != "0" ]] && [[ "${USE_HWOPT}" != "n" ]] && [[ "${USE_HWOPT}" != "N" ]] && [[ ${UNAME_S} == Linux ]]; then if [[ ${UNAME_S} == Linux ]]; then - CPU_FLAGS=$(cat /proc/cpuinfo | grep flags |tail -n 1) - CPU_FLAGS_2=$(cat /proc/cpuinfo | grep flags |tail -n 1) + CPU_FLAGS=$(cat /proc/cpuinfo | grep flags | grep -v vmx\ flags |tail -n 1) + CPU_FLAGS_2=$(cat /proc/cpuinfo | grep flags |grep -v vmx\ flags | tail -n 1) elif [[ ${UNAME_S} == Darwin ]]; then CPU_FLAGS=$(/usr/sbin/sysctl -n machdep.cpu.features) CPU_FLAGS_2=$(/usr/sbin/sysctl -n machdep.cpu.leaf7_features) fi +echo examineHW0 CPUF ${CPU_FLAGS} ${CPU_FLAGS_2} GOTSSE2=$(echo ${CPU_FLAGS} | tr 'A-Z' 'a-z'| awk ' /sse2/ {print "Y"}') GOTAVX=$(echo ${CPU_FLAGS} | tr 'A-Z' 'a-z'| awk ' /avx/ {print "Y"}') GOTAVX2=$(echo ${CPU_FLAGS_2} | tr 'A-Z' 'a-z'| awk ' /avx2/ {print "Y"}') GOTAVX512=$(echo ${CPU_FLAGS} | tr 'A-Z' 'a-z'| awk ' /avx512f/{print "Y"}') GOTCLZERO=$(echo ${CPU_FLAGS} | tr 'A-Z' 'a-z'| awk ' /clzero/{print "Y"}') -if [[ ${CC} == icc ]] ; then +if [[ ${CC} == icc ]] || [[ ${CC} == icx ]] ; then MYCFLAGS+=" -xhost " elif [[ ${CC} == nvc ]] || [[ ${PE_ENV} == NVIDIA ]] ; then MYCFLAGS+=" -tp native" @@ -182,7 +188,7 @@ fi if [[ "${GOTAVX2}" == "Y" ]]; then echo "using AVX2 instructions" FORCETARGET=" --enable-sse-assembly --enable-avx --enable-avx2 --disable-avx512 " -# MYCFLAGS+=" -mmmx -msse -msse2 -msse3 -mssse3 -msse4.1 -msse4.2 -maes -mavx -mfma -mavx2 " +# CFLAGS+=" -mmmx -msse -msse2 -msse3 -mssse3 -msse4.1 -msse4.2 -maes -mavx -mfma -mavx2 " fi if [[ "${GOTAVX512}" == "Y" ]]; then echo "using AVX512 instructions" @@ -199,9 +205,6 @@ if [[ `${CC} -dM -E - < /dev/null 2> /dev/null | grep -c GNU` > 0 ]] ; then fi fi -# patch affinity -#mkdir -p build -#cd build if [[ ! -z "${BUILD_SCALAPACK}" ]]; then MYLINK+=" -L${NWCHEM_TOP}/src/libext/lib -lnwc_scalapack" fi @@ -221,21 +224,17 @@ echo MYFCFLAGS is $MYFCFLAGS echo MYCFLAGS is $MYCFLAGS echo 64ints is $sixty4_int echo MYLINK is "${MYLINK}" +echo FORCETARGET is "${FORCETARGET}" export SCALAPACK_LDFLAGS="${MYLINK}" export SCALAPACK_FCFLAGS+="${MYLINK}" +export LIBS="${MYLINK}" export FC=$MPIF90 export CC=$MPICC -#hack -#MYFCFLAGS="-O3 -xAVX2" -#MYCFLAGS="-O3 -march=native -mavx2 -mfma -funsafe-loop-optimizations -funsafe-math-optimizations -ftree-vect-loop-version -ftree-vectorize" FC=$MPIF90 CC=$MPICC ../configure \ - --enable-option-checking=fatal \ + $sixty4_int \ CFLAGS="$MYCFLAGS" \ FCFLAGS="$MYFCFLAGS" \ - SCALAPACK_LDFLAGS="$SCALAPACK_LDFLAGS" \ - SCALAPACK_FCFLAGS="$SCALAPACK_FCFLAGS" \ - $sixty4_int \ - --disable-option-checking \ + --enable-option-checking=fatal \ --disable-dependency-tracking \ --disable-shared --enable-static \ --disable-c-tests \ @@ -249,13 +248,13 @@ unset SCALAPACK_FCFLAGS unset SCALAPACK_LDFLAGS echo mpif90 is `which mpif90` echo MPIF90 is "$MPIF90" -# make V=0 -j1 FC=$MPIF90 CC=$MPICC -l0.0001 -# FC=$MPIF90 CC=$MPICC make V=1 if [[ "$USE_MANUALCPP" == 1 ]]; then + echo @@@@ MANUALCPP @@@ make FC="$SRCDIR/remove_xcompiler $SRCDIR/manual_cpp mpif90" -j5 else make -j5 fi +# make V=0 -j1 FC=$MPIF90 CC=$MPICC -l0.0001 if [[ "$?" != "0" ]]; then echo " " echo "Elpa compilation failed" From 7a0d3f870ad8fb732929ef8c14643ae4926be8b3 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 22 Jun 2023 19:00:39 -0700 Subject: [PATCH 230/392] used FC_EXTRA and CC_EXTRA --- src/libext/elpa/build_elpa.sh | 15 +++++++++------ 1 file changed, 9 insertions(+), 6 deletions(-) diff --git a/src/libext/elpa/build_elpa.sh b/src/libext/elpa/build_elpa.sh index eb627b4426..e879d9d49d 100755 --- a/src/libext/elpa/build_elpa.sh +++ b/src/libext/elpa/build_elpa.sh @@ -96,8 +96,10 @@ if [[ ${GOTCLANG} == "1" ]] ; then MYCFLAGS+=" -Wno-error=implicit-function-declaration " fi # check gfortran version for arg check -GFORTRAN_EXTRA=$(echo $FC | cut -c 1-8) -if [[ ${GFORTRAN_EXTRA} == gfortran ]] || [[ ${PE_ENV} == GNU ]] || [[ ${FC} == flang ]] || [[ ${PE_ENV} == AOCC ]]; then +#GFORTRAN_EXTRA=$(echo $FC | cut -c 1-8) +FC_EXTRA=$(${NWCHEM_TOP}/src/config/strip_compiler.sh ${FC}) +CC_EXTRA=$(${NWCHEM_TOP}/src/config/strip_compiler.sh ${CC}) +if [[ ${FC_EXTRA} == gfortran ]] || [[ ${PE_ENV} == GNU ]] || [[ ${FC} == flang ]] || [[ ${PE_ENV} == AOCC ]]; then let GFOVERSIONGT7=$(expr `${FC} -dumpversion | cut -f1 -d.` \> 7) if [[ ${GFOVERSIONGT7} == 1 ]]; then MYFCFLAGS+=' -std=legacy ' @@ -171,14 +173,14 @@ if [[ ${CC} == icc ]] || [[ ${CC} == icx ]] ; then MYCFLAGS+=" -xhost " elif [[ ${CC} == nvc ]] || [[ ${PE_ENV} == NVIDIA ]] ; then MYCFLAGS+=" -tp native" -elif [[ ${CC} == gcc ]] || [[ ${GOTCLANG} == "1" ]] || [[ ${CC} == cc ]]; then +elif [[ ${CC_EXTRA} == gcc ]] || [[ ${GOTCLANG} == "1" ]] || [[ ${CC} == cc ]]; then MYCFLAGS+=" -mtune=native -march=native " fi if [[ ${CC} == ifort ]] ; then MYFCFLAGS+=" -O3 -xhost " elif [[ ${FC} == nvfortran ]] || [[ ${PE_ENV} == NVIDIA ]] ; then MYCFLAGS+=" -tp native" -elif [[ ${FC} == gfortran ]] ; then +elif [[ ${FC_EXTRA} == gfortran ]] ; then MYFCFLAGS+=" -O3 -mtune=native -march=native " fi if [[ "${GOTAVX}" == "Y" ]]; then @@ -252,9 +254,10 @@ if [[ "$USE_MANUALCPP" == 1 ]]; then echo @@@@ MANUALCPP @@@ make FC="$SRCDIR/remove_xcompiler $SRCDIR/manual_cpp mpif90" -j5 else - make -j5 + make FC=$MPIF90 CC=$MPICC -j5 +# make V=1 FC=$MPIF90 CC=$MPICC -j5 fi -# make V=0 -j1 FC=$MPIF90 CC=$MPICC -l0.0001 + if [[ "$?" != "0" ]]; then echo " " echo "Elpa compilation failed" From 7a5e14acd5c3353fb953837173a94354bb065b64 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 23 Jun 2023 12:34:07 -0700 Subject: [PATCH 231/392] fix macos installation --- src/libext/libext_utils/cmake.sh | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/src/libext/libext_utils/cmake.sh b/src/libext/libext_utils/cmake.sh index 9909db4eb9..451fd11f60 100644 --- a/src/libext/libext_utils/cmake.sh +++ b/src/libext/libext_utils/cmake.sh @@ -29,7 +29,11 @@ get_cmake_release(){ else curl -L ${CMAKE_URL} -o cmake-${CMAKE_VER}.tar.gz tar xzf cmake-${CMAKE_VER}.tar.gz - CMAKE=`pwd`/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}/bin/cmake + if [[ ${UNAME_S} == "Darwin" ]] ; then + CMAKE=`pwd`/cmake-${CMAKE_VER}-macos-universal/CMake.app/Contents/bin/cmake + else + CMAKE=`pwd`/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}/bin/cmake + fi fi cd $orgdir From 4a456375b6a29b759426cb83c2434eb61e90d5dc Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 23 Jun 2023 12:34:46 -0700 Subject: [PATCH 232/392] define c++ to fix Intel/easybuild problems --- src/libext/elpa/build_elpa.sh | 14 ++++++++++++-- 1 file changed, 12 insertions(+), 2 deletions(-) diff --git a/src/libext/elpa/build_elpa.sh b/src/libext/elpa/build_elpa.sh index e879d9d49d..5a0415b977 100755 --- a/src/libext/elpa/build_elpa.sh +++ b/src/libext/elpa/build_elpa.sh @@ -62,6 +62,7 @@ else else MPIF90=mpif90 MPICC=mpicc + MPICXX=mpicxx #fix include path # FCFLAGS+="-I`${NWCHEM_TOP}/src/tools/guess-mpidefs --mpi_include`" # CFLAGS+="-I`${NWCHEM_TOP}/src/tools/guess-mpidefs --mpi_include`" @@ -84,6 +85,9 @@ fi if [[ -z "${CC}" ]]; then CC=cc fi +if [[ -z "${CXX}" ]]; then + CXX=c++ +fi if [[ ${FC} == flang ]] || [[ ${PE_ENV} == AOCC ]]; then GOTCLANG=1 else @@ -140,6 +144,9 @@ if [[ -z "$MPICH_CC" ]] ; then export MPICH_CC="$CC" fi echo MPICH_CC is "$MPICH_CC" +if [[ -z "$MPICH_CXX" ]] ; then + export MPICH_CXX="$CXX" +fi #Intel MPI if [[ -z "$I_MPI_F90" ]] ; then export I_MPI_F90="$FC" @@ -147,6 +154,9 @@ fi if [[ -z "$I_MPI_CC" ]] ; then export I_MPI_CC="$CC" fi +if [[ -z "$I_MPI_CXX" ]] ; then + export I_MPI_CXX="$CXX" +fi echo I_MPI_F90 is "$I_MPI_F90" if [[ -z "${FORCETARGET}" ]]; then @@ -232,7 +242,7 @@ export SCALAPACK_FCFLAGS+="${MYLINK}" export LIBS="${MYLINK}" export FC=$MPIF90 export CC=$MPICC - FC=$MPIF90 CC=$MPICC ../configure \ + FC=$MPIF90 CC=$MPICC CXX=$MPICXX ../configure \ $sixty4_int \ CFLAGS="$MYCFLAGS" \ FCFLAGS="$MYFCFLAGS" \ @@ -254,7 +264,7 @@ if [[ "$USE_MANUALCPP" == 1 ]]; then echo @@@@ MANUALCPP @@@ make FC="$SRCDIR/remove_xcompiler $SRCDIR/manual_cpp mpif90" -j5 else - make FC=$MPIF90 CC=$MPICC -j5 + make FC=$MPIF90 CC=$MPICC CXX=$MPICXX -j5 # make V=1 FC=$MPIF90 CC=$MPICC -j5 fi From 9f58dcdbc814135c513c756d54e0a353c1184fe7 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 26 May 2023 13:21:02 -0700 Subject: [PATCH 233/392] fix for gfortran --- src/config/strip_compiler.sh | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/config/strip_compiler.sh b/src/config/strip_compiler.sh index 6378bb601e..c9d97dda1b 100755 --- a/src/config/strip_compiler.sh +++ b/src/config/strip_compiler.sh @@ -5,6 +5,8 @@ if [[ "$1" == *fortran* ]] && [[ ! -z $_FC ]]; then echo $_FC elif [[ "$1" == *cc* ]] && [[ ! -z $_CC ]]; then echo $_CC +elif [[ "$1" == *gfortran* ]] ; then + echo gfortran else echo $(basename -- $1 | cut -d \- -f 1 | sed 's/[0-9]*//g') fi From e34538df50dd2a7b62773b816b79bef1ce3541d2 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 21 Jun 2023 07:18:04 -0700 Subject: [PATCH 234/392] force BLAS_SIZE=8 for USE_INTERNALBLAS https://groups.google.com/g/nwchem-forum/c/3MDiu3TLgaY --- src/config/makefile.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/config/makefile.h b/src/config/makefile.h index 1f2ff5c472..0817fe42e3 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -3878,6 +3878,7 @@ MKDIR = mkdir #extract defines to be used with linear algebra libraries ifdef USE_INTERNALBLAS DEFINES += -DBLAS_NOTHREADS + BLAS_SIZE=8 endif ifdef BUILD_OPENBLAS DEFINES += -DOPENBLAS From 24062d98a37ec759a7c72f0428ca072409580166 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 26 Jun 2023 09:51:08 -0700 Subject: [PATCH 235/392] fix for QA script --- QA/runtests.mpi.unix | 1 + 1 file changed, 1 insertion(+) diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix index 812f9f9e03..e664f3f69c 100755 --- a/QA/runtests.mpi.unix +++ b/QA/runtests.mpi.unix @@ -466,6 +466,7 @@ sync diff -w ${STUB}.ok.out.nwparse ${STUB}.out.nwparse >& /dev/null diff1status=$? + cat ${ERRORFILE} # fi # From c140667c4ee0746531ca4bdfdca070d7c5fa9478 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 28 Jun 2023 09:35:33 -0700 Subject: [PATCH 236/392] compile cmake master when arch!=(x86||aarch64) --- src/libext/libext_utils/cmake.sh | 18 +++++++++++------- 1 file changed, 11 insertions(+), 7 deletions(-) diff --git a/src/libext/libext_utils/cmake.sh b/src/libext/libext_utils/cmake.sh index 451fd11f60..35870a5a65 100644 --- a/src/libext/libext_utils/cmake.sh +++ b/src/libext/libext_utils/cmake.sh @@ -8,15 +8,19 @@ get_cmake_release(){ echo "Parameter #1 is $1" echo cmake_instdir is $cmake_instdir rm -f cmake-${CMAKE_VER}.tar.gz - if [[ ${UNAME_S} == "Linux" ]] && [[ ${CPU} == "x86_64" || ${CPU} == "aarch64" || ${CPU} == "i686" ]] ; then - cd $cmake_instdir - if [[ ${CPU} == "i686" ]] ; then - CMAKE_CPU="x86_64" + if [[ ${UNAME_S} == "Linux" ]]; then + if [[ ${CPU} == "x86_64" || ${CPU} == "aarch64" || ${CPU} == "i686" ]] ; then + cd $cmake_instdir + if [[ ${CPU} == "i686" ]] ; then + CMAKE_CPU="x86_64" + else + CMAKE_CPU=${CPU} + fi + CMAKE=`pwd`/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}/bin/cmake + CMAKE_URL=https://github.com/Kitware/CMake/releases/download/v${CMAKE_VER}/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}.tar.gz else - CMAKE_CPU=${CPU} + get_cmake_master fi - CMAKE=`pwd`/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}/bin/cmake - CMAKE_URL=https://github.com/Kitware/CMake/releases/download/v${CMAKE_VER}/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}.tar.gz elif [[ ${UNAME_S} == "Darwin" ]] ; then cd $cmake_instdir CMAKE=`pwd`/cmake-${CMAKE_VER}-macos-universal/CMake.app/Contents/bin/cmake From ea9ed148bba4eb980a29b3451431dbb3fd2f0e39 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 3 Jul 2023 16:11:34 -0700 Subject: [PATCH 237/392] copy libraries.bse --- src/GNUmakefile | 1 + 1 file changed, 1 insertion(+) diff --git a/src/GNUmakefile b/src/GNUmakefile index 9696a23fd3..0add3477ac 100644 --- a/src/GNUmakefile +++ b/src/GNUmakefile @@ -256,6 +256,7 @@ install: link @mkdir -p $(INSTALL_PREFIX)/bin $(INSTALL_PREFIX)/share @cp $(BINDIR)/$(NWBINNAME) $(INSTALL_PREFIX)/bin/. @cp -r basis/libraries $(INSTALL_PREFIX)/share/. + @cp -r basis/libraries.bse $(INSTALL_PREFIX)/share/. @cp -r nwpw/libraryps $(INSTALL_PREFIX)/share/. @cp -r data $(INSTALL_PREFIX)/share/. @ls -l $(INSTALL_PREFIX) From 41cb3a2f2750c86847289bcf1f161684b7d43ce6 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 4 Jul 2023 14:24:48 -0700 Subject: [PATCH 238/392] compile cs_minres_qlp.F only when GWCMPLX is set https://github.com/nwchemgit/nwchem/issues/817 --- src/gwmol/GNUmakefile | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/gwmol/GNUmakefile b/src/gwmol/GNUmakefile index fd25d8c28e..fcb8630cfe 100644 --- a/src/gwmol/GNUmakefile +++ b/src/gwmol/GNUmakefile @@ -16,12 +16,14 @@ OBJ_OPTIMIZE = gw_ri_init.o gw_invdiag.o gw_tools.o \ gw_analytic_addrpa.o gw_analytic_ovscale.o \ gw_analytic_rpa.o gw_analytic_scalxpy.o \ gw_analytic_sigmac_graph.o \ - gw_minres.o cs_minres_qlp.o \ + gw_minres.o \ gw_cdgw_buildrn_graph.o gw_cdgw_buildiw.o \ gw_cdgw_buildin_graph.o gw_cdgw_buildpi.o \ gw_cdgw_buildrn_minres.o - +ifdef GWCMPLX +OBJ_OPTIMIZE += cs_minres_qlp.o +endif LIBRARY = libgwmol.a HEADERS = ../nwdft/include/cdft.fh ../nwdft/grid/cgridfile.fh From 060f17d87e2e9d81ffbf00c15e7a6543a4d6aff1 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 4 Jul 2023 14:27:27 -0700 Subject: [PATCH 239/392] dspevx2.F moved to unsed dir https://github.com/nwchemgit/nwchem/issues/817 --- src/peigs/src/f77/GNUmakefile | 8 +++----- src/peigs/src/f77/{ => unused}/dspevx2.F | 0 2 files changed, 3 insertions(+), 5 deletions(-) rename src/peigs/src/f77/{ => unused}/dspevx2.F (100%) diff --git a/src/peigs/src/f77/GNUmakefile b/src/peigs/src/f77/GNUmakefile index a364a4871c..9bb5d0db34 100644 --- a/src/peigs/src/f77/GNUmakefile +++ b/src/peigs/src/f77/GNUmakefile @@ -16,7 +16,6 @@ FOBJ = inverm.o \ dstebz3.o \ heapsort.o \ neblw2.o\ - dspevx2.o \ dgetavec.o \ dgetavec2.o \ dgetavec3.o \ @@ -29,7 +28,6 @@ FOBJ = samax.o \ sstebz3.o \ sheapsort.o \ sneblw2.o \ - dspevx2.o \ dgetavec.o \ dgetavec2.o \ dgetavec3.o \ @@ -62,7 +60,7 @@ clean: -rm -f *.s ifdef REMOVESF -rm -f dgetavec.f dlaebz2.f \ - dspevx2.f dstebz3.f \ + dstebz3.f \ neblw2.f sneblw2.f sstebz3.f endif -rm -f F*.f @@ -72,12 +70,12 @@ endif 64_to_32: $(CNFDIR)/64_to_32 types.f inverm.F \ dgetavec.F dgetavec2.f dgetavec3.f dgetavec4.F \ - dptsvx2.f dspevx2.F + dptsvx2.f 32_to_64: $(CNFDIR)/32_to_64 types.f inverm.F \ dgetavec.F dgetavec2.f dgetavec3.f dgetavec4.F \ - dptsvx2.f dspevx2.F + dptsvx2.f .f.o:; $(peigs_FC) -c $< .F.o:; $(peigs_FC) -c $< diff --git a/src/peigs/src/f77/dspevx2.F b/src/peigs/src/f77/unused/dspevx2.F similarity index 100% rename from src/peigs/src/f77/dspevx2.F rename to src/peigs/src/f77/unused/dspevx2.F From 248f1ef12612f0888c0e47ede5da56ab0fd6872a Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 11 Jul 2023 22:02:40 -0700 Subject: [PATCH 240/392] dadq output flush --- src/property/raman.F | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/property/raman.F b/src/property/raman.F index b376934b00..19fa98bee0 100644 --- a/src/property/raman.F +++ b/src/property/raman.F @@ -1246,8 +1246,9 @@ c integer lu lu = 64 c - write(6,*) 'RRR ',fdrpol(1,1) +c write(6,*) 'RRR ',fdrpol(1,1) write(lu,4321) fdrpol + call util_flush(lu) 4321 format('{{',2(f14.8,','),f14.8,'},{',2(f14.8,','),f14.8,'},{', F 2(f14.8,','),f14.8,'}}') c From ddc40b59fcdfd9a613c92d9d0afb78ab14181d0b Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 11 Jul 2023 22:03:04 -0700 Subject: [PATCH 241/392] fix raman print --- src/property/raman_input.F | 5 +++++ src/property/task_raman.F | 18 ++++++++++++------ 2 files changed, 17 insertions(+), 6 deletions(-) diff --git a/src/property/raman_input.F b/src/property/raman_input.F index f7a09cc452..63f3216484 100644 --- a/src/property/raman_input.F +++ b/src/property/raman_input.F @@ -166,6 +166,11 @@ c========== Added by FA-06-16-12 ========== START $ call errquit(pname//'rtdb put failed',0, RTDB_ERR) endif endif + else if (inp_compare(.false.,'print', test) .or. + $ inp_compare(.false.,'noprint', test)) then +c + call util_print_input(rtdb, 'raman') +c else if(inp_compare(.false.,'raman_modes_list',test)) then if (.not.rtdb_put(rtdb,'raman:ramantype',mt_int,1,3)) $ call errquit(pname//'rtdb put failed',0, RTDB_ERR) diff --git a/src/property/task_raman.F b/src/property/task_raman.F index 0f5004c619..3d5561c694 100644 --- a/src/property/task_raman.F +++ b/src/property/task_raman.F @@ -72,6 +72,9 @@ c c -------------------------------------------------------------------- call ecce_print_module_entry('task raman') + call util_print_push + call util_print_rtdb_load(rtdb,'raman') + write(6,*)' util_pr load raman' cpu = util_cpusec() wall = util_wallsec() @@ -377,6 +380,7 @@ c ---------------collect and print timings data-------------------------------- else call ecce_print_module_exit('task raman', 'failed') endif + call util_print_pop c return end @@ -480,7 +484,7 @@ c --------- FA vars ---------- END 1 format('(mode_ini,mode_end)=(',i5,',',i5,')') endif if (.not. rtdb_get(rtdb, 'raman:rminfo ', mt_dbl, - & rmmodes*4, rminfo)) + & rmmodes*4, rminfo(1,1))) & write(6,*)pname//"no rminfo found" c & call errquit('aoresponse:failed to get rminfo', 0, RTDB_ERR) do i = 1,rmmodes @@ -524,7 +528,7 @@ c 0000000 Reading modes from input script 000000000 START ramantype=1 ! defaul value status=rtdb_get(rtdb,'raman:ramantype', & mt_int,1,ramantype) - + write(luout,*) ' dal ramantype ',ramantype select case (ramantype) case (1) ! Default if (ga_nodeid().eq.0) @@ -737,7 +741,8 @@ c -------------Step along normal mode ii --------------------------------- & coord,rminfo,step_size) c store displaced geom in rtb if (.not.geom_rtdb_store(rtdb,geom,'geometry')) - & call errquit(pname//'geom_rtdb_store failed',5) + & call errquit(pname//'geom_rtdb_store failed',5, + G GEOM_ERR) c destroy geom if (.not. geom_destroy(geom)) & call errquit(pname//'geom corrupt',0, GEOM_ERR) @@ -777,7 +782,8 @@ c restore inital geom "master" $ call errquit(pname//'bad geom',0, GEOM_ERR) c --- coord now stored in rtdb --- if (.not.geom_rtdb_store(rtdb,geom,'geometry')) - & call errquit(pname//'geom_rtdb_store failed',5) + & call errquit(pname//'geom_rtdb_store failed',5, + G GEOM_ERR) c --- destroy geom --- if (.not. geom_destroy(geom)) & call errquit(pname//'geom corrupt',0,GEOM_ERR) @@ -1048,6 +1054,8 @@ c ---- Reading all lbl_ramanXXX files ---- START & nmodes_missing, ! out: nr of modes missing & modes_missing) ! out: list of missing modes + oprint_dalphadq=util_print('raman_dalphadq', print_high).and. + c ga_nodeid().eq.0 if (ga_nodeid().eq.0) then write(luout,*) 'List of modes missing: nmodes_missing=', & nmodes_missing @@ -1072,8 +1080,6 @@ c ************ skipping calculations of missing modes *** START & write(luout,*) 'SKIP calc modes missing!!' goto 123 endif - oprint_dalphadq=util_print('raman_dalphadq', print_high).and. - c ga_nodeid().eq.0 if(oprint_dalphadq) then call util_file_name('dadq', .false., .false.,filedadq) call raman_open_dadq(filedadq) From 4ad309507e9f48031c6e53d7b0663675eaffe8ef Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 13 Jul 2023 23:51:45 -0700 Subject: [PATCH 242/392] set raman default response parameters --- src/property/task_raman.F | 41 +++++++++++++++++++++++++++++++++++++++ 1 file changed, 41 insertions(+) diff --git a/src/property/task_raman.F b/src/property/task_raman.F index 3d5561c694..2f89e3be85 100644 --- a/src/property/task_raman.F +++ b/src/property/task_raman.F @@ -754,6 +754,7 @@ c 000000000 run properties (AORESPONSE) on displaced geom 000 START & .false.,.false.,ramanpolfile) if (ga_nodeid().eq.0) & write(luout,*) 'ramanpolfile=',ramanpolfile + call raman_init_response(rtdb) status1=ramanpol_read( & ramanpolfile,! in: filename @@ -1240,3 +1241,43 @@ c if (begin .gt. last) go to 200 endif return end + subroutine raman_init_response(rtdb) + implicit none +#include "errquit.fh" +#include "mafdecls.fh" +#include "rtdb.fh" + integer rtdb + double precision gamwidth_in,freq_in + double precision freq,gamwidth + integer nfreq,aor_damp,aor_damp_in + parameter(gamwidth_in=0.007d0,freq_in=8.8559D-2,aor_damp_in=0) + logical read_fail + character*32 pname + pname='raman_init_response' + read_fail=(.not.rtdb_get(rtdb, 'aoresponse:damping', mt_int, 1, + $ aor_damp)) + if(read_fail.or.(aor_damp.eq.0d0)) then + if (.not. rtdb_put(rtdb, 'aoresponse:damping', mt_int, 1, + $ aor_damp_in)) + $ call errquit(pname//'rtdb_put failed', 1, RTDB_ERR) + endif + read_fail=(.not.rtdb_get(rtdb, 'aoresponse:gamwidth', mt_dbl, 1, + $ gamwidth)) + if(read_fail.or.(gamwidth.eq.0d0)) then + if (.not. rtdb_put(rtdb, 'aoresponse:gamwidth', mt_dbl, 1, + $ gamwidth_in)) + $ call errquit(pname//'rtdb_put failed', 1, RTDB_ERR) + endif + read_fail=.not.rtdb_get(rtdb,'aoresponse:nfreq', mt_int,1,nfreq) + if(read_fail.or.(nfreq.eq.0)) then + if (.not. rtdb_put(rtdb, 'aoresponse:nfreq', mt_int, 1,1)) + $ call errquit(pname//'rtdb_put failed', 2, RTDB_ERR) + if (.not. rtdb_put(rtdb, 'aoresponse:freqlist', mt_dbl, 1, + & freq_in)) + $ call errquit(pname//'rtdb_put failed', 0, RTDB_ERR) + endif +c status=rtdb_get(rtdb,'prop:aoresponse',MT_INT,1,noaoresponse) + if(.not.rtdb_put(rtdb,'prop:aoresponse',MT_INT,1,0)) + $ call errquit(pname//'rtdb_put failed', 3, RTDB_ERR) + return + end From ffcd201c5a663551237d4feb1e9a916cf2510812 Mon Sep 17 00:00:00 2001 From: "Andersen, Amity" Date: Fri, 18 Aug 2023 11:44:45 -0700 Subject: [PATCH 243/392] bug fix for reading the topology file when using large solvents --- src/space/sp_init.F | 29 ++++++++++++++++++++--------- 1 file changed, 20 insertions(+), 9 deletions(-) diff --git a/src/space/sp_init.F b/src/space/sp_init.F index 45b0b0be7a..e76298a844 100644 --- a/src/space/sp_init.F +++ b/src/space/sp_init.F @@ -659,7 +659,12 @@ c real*8 boxsiz(maxbox,3) integer ndx(nw),lseq(mseq),isndx(mseq) real*8 temp,tempw,temps -c +c aa from prepar/pre_toprd.F + integer idummy + character*10 slvmdl + character*3 string + character*1 cdummy +c aa character*1 cdum real*8 rdum,cgx,cgy,cgz integer i,j,k,idum,jdum,kdum,number,ncyc,numw @@ -750,20 +755,26 @@ c do 109 i=1,now*(npars+1) read(lfntop,2001,end=9897,err=9898) 109 continue +c aa, adapted from topology prepare code from /prepare/pre_toprd.F if(ntw.gt.0) then - read(lfntop,2004,end=9897,err=9898) - read(lfntop,2004,end=9897,err=9898) + read(lfntop,2004) (idummy,i=1,ntw) + read(lfntop,2004) (idummy,i=1,ntw) 2004 format(11i7) endif if(nnw.gt.0) then - read(lfntop,2005,end=9997,err=9998) - read(lfntop,2005,end=9997,err=9998) + read(lfntop,2005) (idummy,i=1,nnw) + read(lfntop,2005) (idummy,i=1,nnw) 2005 format(11i7) endif - read(lfntop,2001,end=9897,err=9898) - do 204 i=1,npars - read(lfntop,2001,end=9897,err=9898) - 204 continue + if(nwa.gt.0) then + read(lfntop,2006) slvmdl,string + 2006 format(a10,a3) + do 110 i=1,npars + read(lfntop,2007) cdummy + 2007 format(a1) + 110 continue + endif +c aa c write(lfnout,6100) 6100 format(/,' RESTART FILE INFORMATION',/) From 5980fc73617e5fc0fa34e5552410918b77e9e96b Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 28 Jun 2023 17:00:45 -0700 Subject: [PATCH 244/392] ELPA: disabled buggy ga_evp_real when requesting a subset of evals --- src/nwdft/scf_dft/dft_diagn.F | 1 + 1 file changed, 1 insertion(+) diff --git a/src/nwdft/scf_dft/dft_diagn.F b/src/nwdft/scf_dft/dft_diagn.F index d128e278e9..24dbea820b 100644 --- a/src/nwdft/scf_dft/dft_diagn.F +++ b/src/nwdft/scf_dft/dft_diagn.F @@ -268,6 +268,7 @@ c patching non computed eigenvectors with identity nmoout=0 call ga_evp_real(g_s, g_svecs, evals,nb,nmoout) elseif(yev.eq.'l') then + call errquit('yev=l disabled ',0,0) nmoout=nocc call ga_evp_real(g_s, g_svecs, evals,nb,nmoout) call dft_idtyvecs(g_svecs,nmoout+1) From f43611cd74f3d7b872af0c2a9f3011d917e54c30 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 28 Jun 2023 17:02:05 -0700 Subject: [PATCH 245/392] ELPA updates: version 2023.05.001. link with -fno-lto --- src/libext/elpa/build_elpa.sh | 28 +++++++++++++-------------- src/libext/scalapack/build_scalapa.sh | 1 + 2 files changed, 15 insertions(+), 14 deletions(-) diff --git a/src/libext/elpa/build_elpa.sh b/src/libext/elpa/build_elpa.sh index 5a0415b977..b3f53c7d88 100755 --- a/src/libext/elpa/build_elpa.sh +++ b/src/libext/elpa/build_elpa.sh @@ -1,19 +1,17 @@ #!/usr/bin/env bash #set -v arch=`uname -m` -#SHORTVERSION=2020.11.001 -#ERSION=new_release_2020.11.001 -#SHORTVERSION=2021.05.002 -#VERSION=new_release_2021_05_002 -SHORTVERSION=2021.11.001 -VERSION=new_release_2021.11.001 -#https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_2020.11.001/elpa-new_release_2020.11.001.tar.gz +#SHORTVERSION=2021.11.001 +SHORTVERSION=2023.05.001 +VERSION=new_release_${SHORTVERSION} echo mpif90 is `which mpif90` if [ -f elpa-${VERSION}.tar.gz ]; then echo "using existing" elpa-${VERSION}.tar.gz else rm -rf elpa* -echo curl -L https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz +# echo curl -L https://github.com/marekandreas/elpa/archive/refs/tags/${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz +# curl -L https://github.com/marekandreas/elpa/archive/refs/tags/${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz + echo curl https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz curl -L https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz fi tar xzf elpa-${VERSION}.tar.gz @@ -35,6 +33,7 @@ fi MYCFLAGS+=" -Wno-error=implicit-function-declaration " MYCFLAGS+=" -Wno-error=format " if [[ ${UNAME_S} == Darwin ]]; then + MYLINK+=" -Wl,-no_compact_unwind" if [[ -z "$HOMEBREW_PREFIX" ]]; then HOMEBREW_PREFIX=/usr/local fi @@ -191,7 +190,9 @@ if [[ ${CC} == ifort ]] ; then elif [[ ${FC} == nvfortran ]] || [[ ${PE_ENV} == NVIDIA ]] ; then MYCFLAGS+=" -tp native" elif [[ ${FC_EXTRA} == gfortran ]] ; then - MYFCFLAGS+=" -O3 -mtune=native -march=native " + MYFCFLAGS+=" -O3 -g -mtune=native -march=native " +# MYFCFLAGS+=" -Wno-lto-type-mismatch " + MYLINK+="-fno-lto" fi if [[ "${GOTAVX}" == "Y" ]]; then echo "using AVX instructions" @@ -262,10 +263,9 @@ echo mpif90 is `which mpif90` echo MPIF90 is "$MPIF90" if [[ "$USE_MANUALCPP" == 1 ]]; then echo @@@@ MANUALCPP @@@ - make FC="$SRCDIR/remove_xcompiler $SRCDIR/manual_cpp mpif90" -j5 + make FC="$SRCDIR/remove_xcompiler $SRCDIR/manual_cpp mpif90" -j4 else - make FC=$MPIF90 CC=$MPICC CXX=$MPICXX -j5 -# make V=1 FC=$MPIF90 CC=$MPICC -j5 + make FC=$MPIF90 CC=$MPICC CXX=$MPICXX -j4 fi if [[ "$?" != "0" ]]; then @@ -278,5 +278,5 @@ if [[ "$?" != "0" ]]; then fi make V=0 install -ln -sf ${NWCHEM_TOP}/src/libext/lib/libelpa.a ${NWCHEM_TOP}/src/libext/lib/libnwc_elpa.a -ln -sf ${NWCHEM_TOP}/src/libext/include/elpa-${SHORTVERSION} ${NWCHEM_TOP}/src/libext/include/elpa +cp ${NWCHEM_TOP}/src/libext/lib/libelpa.a ${NWCHEM_TOP}/src/libext/lib/libnwc_elpa.a +cp -r ${NWCHEM_TOP}/src/libext/include/elpa-${SHORTVERSION} ${NWCHEM_TOP}/src/libext/include/elpa diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh index 1190069c2d..50984e6aec 100755 --- a/src/libext/scalapack/build_scalapa.sh +++ b/src/libext/scalapack/build_scalapa.sh @@ -262,6 +262,7 @@ if [[ ${FC_EXTRA} == gfortran ]] || [[ ${FC} == f95 ]]; then if [[ "$(expr `${FC} -dumpversion | cut -f1 -d.` \> 7)" == 1 ]]; then Fortran_FLAGS+=" -std=legacy " fi + LDFLAGS+="-fno-lto" fi if [[ ${PE_ENV} == NVIDIA ]] || [[ ${FC} == nvfortran ]] ; then Fortran_FLAGS+=" -fPIC " From f2b0a161cbf9e5053b79cd5c430317e6c77582eb Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 28 Jun 2023 20:13:47 -0700 Subject: [PATCH 246/392] spaces --- src/libext/elpa/build_elpa.sh | 2 +- src/libext/scalapack/build_scalapa.sh | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/libext/elpa/build_elpa.sh b/src/libext/elpa/build_elpa.sh index b3f53c7d88..4afe690da0 100755 --- a/src/libext/elpa/build_elpa.sh +++ b/src/libext/elpa/build_elpa.sh @@ -192,7 +192,7 @@ elif [[ ${FC} == nvfortran ]] || [[ ${PE_ENV} == NVIDIA ]] ; then elif [[ ${FC_EXTRA} == gfortran ]] ; then MYFCFLAGS+=" -O3 -g -mtune=native -march=native " # MYFCFLAGS+=" -Wno-lto-type-mismatch " - MYLINK+="-fno-lto" + MYLINK+=" -fno-lto " fi if [[ "${GOTAVX}" == "Y" ]]; then echo "using AVX instructions" diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh index 50984e6aec..819fc773de 100755 --- a/src/libext/scalapack/build_scalapa.sh +++ b/src/libext/scalapack/build_scalapa.sh @@ -262,7 +262,7 @@ if [[ ${FC_EXTRA} == gfortran ]] || [[ ${FC} == f95 ]]; then if [[ "$(expr `${FC} -dumpversion | cut -f1 -d.` \> 7)" == 1 ]]; then Fortran_FLAGS+=" -std=legacy " fi - LDFLAGS+="-fno-lto" + LDFLAGS+=" -fno-lto " fi if [[ ${PE_ENV} == NVIDIA ]] || [[ ${FC} == nvfortran ]] ; then Fortran_FLAGS+=" -fPIC " From fd5678a129187d029009958f1c6323e92d253895 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 6 Jul 2023 17:56:19 -0700 Subject: [PATCH 247/392] cross-compilation updates --- src/libext/scalapack/build_scalapa.sh | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh index 819fc773de..d4ab82384f 100755 --- a/src/libext/scalapack/build_scalapa.sh +++ b/src/libext/scalapack/build_scalapa.sh @@ -243,7 +243,7 @@ fi #cross-compilation: we set CDEFS #https://github.com/Reference-ScaLAPACK/scalapack/commit/1bdf63ec17bf8e827b8c5abd292f0e41bdc2f56e CMAKE_EXTRA=" " -if [[ ${FC} == frtpx ]] ; then +if [[ ${FC} == frtpx ]] || [ -x "$(command -v xx-info)" ]; then CMAKE_EXTRA="-DCDEFS=Add_" fi #skip argument check for gfortran @@ -293,6 +293,7 @@ if [[ "$?" != "0" ]]; then echo " " echo "cmake failed" echo " " + cat $(find . -name *log) exit 1 fi make V=0 -j3 scalapack/fast @@ -304,7 +305,13 @@ if [[ "$?" != "0" ]]; then fi mkdir -p ../../../lib if [[ $(uname -s) == "Linux" ]]; then - strip --strip-debug lib/libscalapack.a + if [ -x "$(command -v xx-info)" ]; then + MYSTRIP=$(xx-info)-strip + else + MYSTRIP=strip + fi + echo MYSTRIP is $MYSTRIP + $MYSTRIP --strip-debug lib/libscalapack.a fi cp lib/libscalapack.a ../../../lib/libnwc_scalapack.a if [[ "$KNL_SWAP" == "1" ]]; then From 957c454548906402276a57e88cde83e178051818 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 8 May 2023 16:02:06 -0700 Subject: [PATCH 248/392] fix for issue https://github.com/nwchemgit/nwchem/issues/776 --- src/solvation/cosmo_initialize.F | 44 ++++++++++++++++++++++---------- src/solvation/solv_data.F | 5 +++- 2 files changed, 34 insertions(+), 15 deletions(-) diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F index b45d7ec951..0aecec234e 100644 --- a/src/solvation/cosmo_initialize.F +++ b/src/solvation/cosmo_initialize.F @@ -87,7 +87,7 @@ c c me=ga_nodeid() c - odbug=.false. + odbug=.true. osome=oprint call util_print_push call util_print_rtdb_load(rtdb, 'cosmo') @@ -337,23 +337,34 @@ c get sola,solb,solc,solg,solh,soln parameters, only used if cosmo_smd is tr c get dielecinf, only used if cosmo_vem is true c get dielec, always used c - if(odbug.and.me.eq.0) - & write(luout,*) "calling solv_data" - if(.not.solv_data(solvname_short,solvname_long, !short and long solvent names - & dielec,dielecinf, ! slow and fast components - & sola,solb,solc,solg,solh,soln,icds)) then c c if set by the user c status = rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec) - status = rtdb_get(rtdb,'cosmo:dielecinf',mt_dbl,1,dielecinf) - status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) - status = rtdb_get(rtdb,'cosmo:solb',mt_dbl,1,solb) - status = rtdb_get(rtdb,'cosmo:solc',mt_dbl,1,solc) - status = rtdb_get(rtdb,'cosmo:solg',mt_dbl,1,solg) - status = rtdb_get(rtdb,'cosmo:solh',mt_dbl,1,solh) - status = rtdb_get(rtdb,'cosmo:soln',mt_dbl,1,soln) - status = rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds) + status = status.or. + S rtdb_get(rtdb,'cosmo:dielecinf',mt_dbl,1,dielecinf) + status = status.or. + S rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) + status = status.or. + S rtdb_get(rtdb,'cosmo:solb',mt_dbl,1,solb) + status = status.or. + S rtdb_get(rtdb,'cosmo:solc',mt_dbl,1,solc) + status = status.or. + S rtdb_get(rtdb,'cosmo:solg',mt_dbl,1,solg) + status = status.or. + S rtdb_get(rtdb,'cosmo:solh',mt_dbl,1,solh) + status = status.or. + S rtdb_get(rtdb,'cosmo:soln',mt_dbl,1,soln) + status = status.or. + S rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds) + if(.not.status) then + if(odbug.and.me.eq.0) + & write(luout,*) "calling solv_data" + if(.not.solv_data(solvname_short,solvname_long, !short and long solvent names + & dielec,dielecinf, ! slow and fast components + & sola,solb,solc,solg,solh,soln,icds)) then + call errquit('solv_data failure',0,0) + endif endif c c set sola,solb,solc,solg,solh,soln,icds parameters (either from @@ -418,11 +429,16 @@ c write(luout,'(A)') " after solv_data" if (soln.lt.zero) call errquit $ ('cosmo_initialize: illegal/undefined value for soln',0,0) else + if (solvname_short.ne.'h2o'.and.solvname_long.ne.'water') + T then + icds = 2 + else write(luout,'(A,I1)') " icds: ",icds call errquit $ ('cosmo_initialize: illegal value for icds',0,0) endif endif + endif endif c c set cosmo radii to smd radii if do_cosmo_smd is true; if the radii diff --git a/src/solvation/solv_data.F b/src/solvation/solv_data.F index d36fed411d..4ae840dd5c 100644 --- a/src/solvation/solv_data.F +++ b/src/solvation/solv_data.F @@ -17,6 +17,7 @@ c c c get the solvent data c + write(6,*)' SSSSSSSSSSSSSSS' if (solvname_short.eq.'h2o') solvname_long='water' ! default eps=0d0 epsinf=0d0 @@ -24,7 +25,7 @@ c & EPS,EPSINF, & SOLA,SOLB,SOLC,SOLG,SOLH,SOLN) if(eps.eq.0d0.and.epsinf.eq.0d0) then -cdbg write(6,*) ' no data from solv_data' + write(6,*) ' no data from solv_data' solv_data=.false. return endif @@ -35,6 +36,8 @@ c if (solvname_short.ne.'h2o'.and.solvname_long.ne.'water') & icds = 2 c + write(6,*) ' icds ',icds + write(6,*) solvname_short, solvname_long return end c From b8a3c977892356ad409ea9dbffefe24cf5e87c8e Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 22 May 2023 14:36:03 -0700 Subject: [PATCH 249/392] fix for SMD issue https://github.com/nwchemgit/nwchem/issues/776#issuecomment-1557831061 --- src/solvation/cosmo_initialize.F | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F index 0aecec234e..7835729f12 100644 --- a/src/solvation/cosmo_initialize.F +++ b/src/solvation/cosmo_initialize.F @@ -341,21 +341,21 @@ c c if set by the user c status = rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec) - status = status.or. + status = status.and. S rtdb_get(rtdb,'cosmo:dielecinf',mt_dbl,1,dielecinf) - status = status.or. + status = status.and. S rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) - status = status.or. + status = status.and. S rtdb_get(rtdb,'cosmo:solb',mt_dbl,1,solb) - status = status.or. + status = status.and. S rtdb_get(rtdb,'cosmo:solc',mt_dbl,1,solc) - status = status.or. + status = status.and. S rtdb_get(rtdb,'cosmo:solg',mt_dbl,1,solg) - status = status.or. + status = status.and. S rtdb_get(rtdb,'cosmo:solh',mt_dbl,1,solh) - status = status.or. + status = status.and. S rtdb_get(rtdb,'cosmo:soln',mt_dbl,1,soln) - status = status.or. + status = status.and. S rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds) if(.not.status) then if(odbug.and.me.eq.0) From 1ee94b2d2b5d809edf5f0fc38fd3dba7abf6dadc Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 9 Aug 2023 18:11:59 -0700 Subject: [PATCH 250/392] followup of https://github.com/nwchemgit/nwchem/issues/776. Separation of SMD specific parameters --- src/solvation/cosmo_initialize.F | 130 ++++++++++++++++++------------- src/solvation/hnd_coschg.F | 16 +++- src/solvation/solv_data.F | 8 +- 3 files changed, 92 insertions(+), 62 deletions(-) diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F index 7835729f12..951c0c6bdf 100644 --- a/src/solvation/cosmo_initialize.F +++ b/src/solvation/cosmo_initialize.F @@ -168,7 +168,7 @@ c -------------------------- > nmap*16*ma_sizeof(mt_byte,1,mt_byte),0) call ga_sync() - if(.not.rtdb_put(rtdb,'cosmo:crad',mt_dbl, nmap,crad)) + if(.not.rtdb_put(rtdb,'cosmo:crad',mt_dbl, nmap,crad(1))) $ call errquit('cosmo_initialize: rtdb put crad ',914, & rtdb_err) c @@ -252,7 +252,8 @@ c & errquit('cosmo_init,ma_pop_stack of l_tag failed',911, MA_ERR) c do_cosmo_model = DO_COSMO_YK - dielec =78.4d+00 ! default water dielectric + if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) + D dielec =78.4d+00 ! default water dielectric cosmo_screen = COSMO_SCREEN_ST cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations minbem =2 @@ -273,32 +274,32 @@ c MN solvation models --> c c reset some defaults if do_cosmo_smd is true c - do_cosmo_smd = .false. - sola = -1.d0 - solb = -1.d0 - solc = -1.d0 - solg = -1.d0 - solh = -1.d0 - soln = -1.d0 - if (dielec.eq.78.4d+00) then - solvname_short = 'h2o' - solvname_long = 'water' - sola = 0.82d0 - solb = 0.35d0 - solc = 0.d0 - solg = 103.62d0 - solh = 0.d0 - soln = 1.333d0 - dielecinf = soln*soln ! n**2 (refractive index squarred) - end if - status = - $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd) -c + if(.not. rtdb_get(rtdb, + O 'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + D do_cosmo_smd=.false. if (do_cosmo_smd) then - minbem =3 - maxbem =4 - ificos =0 - end if + minbem =3 + maxbem =4 + ificos =0 + if (dielec.eq.78.4d+00) then + solvname_short = 'h2o' + solvname_long = 'water' + sola = 0.82d0 + solb = 0.35d0 + solc = 0.d0 + solg = 103.62d0 + solh = 0.d0 + soln = 1.333d0 + dielecinf = soln*soln ! n**2 (refractive index squared) + else + sola = -1.d0 + solb = -1.d0 + solc = -1.d0 + solg = -1.d0 + solh = -1.d0 + soln = -1.d0 + end if + endif c status = rtdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo) status = rtdb_get(rtdb,'cosmo:rsolv',mt_dbl,1,rsolv) @@ -320,7 +321,10 @@ c status = rtdb_get(rtdb,'cosmo:zeta',mt_dbl,1,zeta) status = rtdb_get(rtdb,'cosmo:gamma_s',mt_dbl,1,gammas) status = rtdb_get(rtdb,'cosmo:sw_tol',mt_dbl,1,swtol) - status = rtdb_cget(rtdb,'cosmo:solvent',1,solvname_short) + if(.not.rtdb_cget(rtdb,'cosmo:solvent',1,solvname_short)) + c solvname_short='unkn' + if(.not.rtdb_cget(rtdb,'cosmo:solvname_long',1,solvname_long)) + $ solvname_long='unknown' status = rtdb_get(rtdb,'cosmo:iangleb',mt_int,1,iangleb) status = rtdb_get(rtdb,'cosmo:fibonacci',mt_int,1,fibonacci) status = rtdb_get(rtdb,'cosmo:thomson',mt_int,1,thomson) @@ -341,37 +345,50 @@ c c if set by the user c status = rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec) - status = status.and. - S rtdb_get(rtdb,'cosmo:dielecinf',mt_dbl,1,dielecinf) - status = status.and. - S rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) - status = status.and. - S rtdb_get(rtdb,'cosmo:solb',mt_dbl,1,solb) - status = status.and. - S rtdb_get(rtdb,'cosmo:solc',mt_dbl,1,solc) - status = status.and. - S rtdb_get(rtdb,'cosmo:solg',mt_dbl,1,solg) - status = status.and. - S rtdb_get(rtdb,'cosmo:solh',mt_dbl,1,solh) - status = status.and. - S rtdb_get(rtdb,'cosmo:soln',mt_dbl,1,soln) - status = status.and. - S rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds) - if(.not.status) then - if(odbug.and.me.eq.0) - & write(luout,*) "calling solv_data" - if(.not.solv_data(solvname_short,solvname_long, !short and long solvent names - & dielec,dielecinf, ! slow and fast components - & sola,solb,solc,solg,solh,soln,icds)) then - call errquit('solv_data failure',0,0) + if(do_cosmo_smd) then + status = status.or. + S rtdb_get(rtdb,'cosmo:dielecinf',mt_dbl,1,dielecinf) + status = status.or. + S rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) + status = status.or. + S rtdb_get(rtdb,'cosmo:solb',mt_dbl,1,solb) + status = status.or. + S rtdb_get(rtdb,'cosmo:solc',mt_dbl,1,solc) + status = status.or. + S rtdb_get(rtdb,'cosmo:solg',mt_dbl,1,solg) + status = status.or. + S rtdb_get(rtdb,'cosmo:solh',mt_dbl,1,solh) + status = status.or. + S rtdb_get(rtdb,'cosmo:soln',mt_dbl,1,soln) +#if 1 + if(rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds)) then + status=.true. endif +#endif + endif +c status = status.or. +c S rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds) + if (solvname_short.eq.'unkn') then + solvname_long='unknown' + else + if(.not.status) then + if(odbug.and.me.eq.0) + & write(luout,*) "calling solv_data for solv:", + S solvname_short,'@',solvname_long,'@' + if(.not.solv_data(solvname_short,solvname_long, !short and long solvent names + & dielec,dielecinf, ! slow and fast components + & sola,solb,solc,solg,solh,soln,icds)) then + call errquit('solv_data failure',0,0) + endif + endif endif c c set sola,solb,solc,solg,solh,soln,icds parameters (either from c solv_data or user-defined) c if (.not. rtdb_put(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) - $ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR) + $ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR) + if(do_cosmo_smd) then if (.not. rtdb_put(rtdb,'cosmo:dielecinf',mt_dbl,1,dielecinf)) $ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR) if (.not. rtdb_put(rtdb,'cosmo:sola',mt_dbl,1,sola)) @@ -387,7 +404,10 @@ c if (.not. rtdb_put(rtdb,'cosmo:soln',mt_dbl,1,soln)) $ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR) if (.not. rtdb_put(rtdb,'cosmo:icds',mt_int,1,icds)) - $ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR) + $ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR) + if (.not.rtdb_cput(rtdb,'cosmo:solvname_long',1,solvname_long)) + $ call errquit('cosmo_initialize:rtdb_cput failed',0, RTDB_ERR) + endif c if (me.eq.0) then c write(luout,'(A)') " after solv_data" @@ -401,8 +421,8 @@ c write(luout,'(A)') " after solv_data" if (dielecinf.lt.zero) call errquit $ ('cosmo_initialize: illegal/undefined value for dielecinf',0,0) write(luout,'(A,F8.4)') " dielec: ",dielec - write(luout,'(A,F8.4)') " dielecinf: ",dielecinf if (do_cosmo_smd) then + write(luout,'(A,F8.4)') " dielecinf: ",dielecinf if (icds.eq.1) then write(luout,'(A)') " aqueous SMD model solvent descriptors" write(luout,'(A,F8.4)') " dielec: ",dielec @@ -433,7 +453,7 @@ c write(luout,'(A)') " after solv_data" T then icds = 2 else - write(luout,'(A,I1)') " icds: ",icds + write(luout,'(a,i1)') " icds: ",icds call errquit $ ('cosmo_initialize: illegal value for icds',0,0) endif diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index 0545520698..ce2e1f4907 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -593,13 +593,19 @@ c c oprint_energies = util_print("cosmo_energies",print_never) oprint_energies = oprint_energies.and.(ga_nodeid().eq.0) + c wgsrf_cosmo_vem = zero wstar_cosmo_vem = zero tolw = 0.00001d0 iter_cosmo_vem = 0 - dvem1=(dielecinf-one)*dielec/dielecinf/(dielec-one) - dvem2=(dielec-dielecinf)/dielecinf/(dielec-one) + if(dielecinf.ne.0d0) then + dvem1=(dielecinf-1d0)*dielec/dielecinf/(dielec-1d0) + dvem2=(dielec-dielecinf)/dielecinf/(dielec-1d0) + else + dvem1=0d0 + dvem2=0d0 + endif c if (.not. rtdb_get $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -1263,8 +1269,10 @@ c calculated in tddft_grad_compute_g.F. c c calculate noneq charges from current ES charges and saved GS charges c - if (do_cosmo_vem.eq.2) dvem1=one - if (do_cosmo_vem.eq.2) dvem2=zero + if (do_cosmo_vem.eq.2) then + dvem1=1d0 + dvem2=0d0 + endif espolgsrf = zero espolin = zero espoldyn = zero diff --git a/src/solvation/solv_data.F b/src/solvation/solv_data.F index 4ae840dd5c..c9162ea461 100644 --- a/src/solvation/solv_data.F +++ b/src/solvation/solv_data.F @@ -17,8 +17,12 @@ c c c get the solvent data c - write(6,*)' SSSSSSSSSSSSSSS' if (solvname_short.eq.'h2o') solvname_long='water' ! default + if (solvname_short.eq.'unkn') then + solvname_long='unknown' ! default + solv_data=.false. + return + endif eps=0d0 epsinf=0d0 call DATSOLMN(solvname_short,solvname_long, @@ -36,8 +40,6 @@ c if (solvname_short.ne.'h2o'.and.solvname_long.ne.'water') & icds = 2 c - write(6,*) ' icds ',icds - write(6,*) solvname_short, solvname_long return end c From cca3e5ab62f53387dabb2617498e675044ef68aa Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 11 Aug 2023 18:12:19 -0700 Subject: [PATCH 251/392] more fixes to unravel the cosmo/smd jungle --- src/solvation/cosmo_initialize.F | 46 +++++++++++--------------------- src/solvation/solv_data.F | 2 +- 2 files changed, 16 insertions(+), 32 deletions(-) diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F index 951c0c6bdf..de71fa8a75 100644 --- a/src/solvation/cosmo_initialize.F +++ b/src/solvation/cosmo_initialize.F @@ -253,7 +253,7 @@ c c do_cosmo_model = DO_COSMO_YK if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) - D dielec =78.4d+00 ! default water dielectric + D dielec =78.4d0 ! default water dielectric cosmo_screen = COSMO_SCREEN_ST cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations minbem =2 @@ -261,9 +261,9 @@ c ! York-Karplus model ificos =0 lineq =-1 ! 0: direct solver, 1: iterative solver - rsolv =0.50d+00 - zeta =4.50d+00 ! apparently for Lebedev grids zeta=4.9 - gammas =1.00d+00 ! full switching, see York, Karplus Eq.86. + rsolv =0.50d0 + zeta =4.50d0 ! apparently for Lebedev grids zeta=4.9 + gammas =1.00d0 ! full switching, see York, Karplus Eq.86. swtol =1.00d-04 ! switching tolerance, see York, Karplus ! Eq.62-88. iangleb =-1 @@ -281,24 +281,6 @@ c minbem =3 maxbem =4 ificos =0 - if (dielec.eq.78.4d+00) then - solvname_short = 'h2o' - solvname_long = 'water' - sola = 0.82d0 - solb = 0.35d0 - solc = 0.d0 - solg = 103.62d0 - solh = 0.d0 - soln = 1.333d0 - dielecinf = soln*soln ! n**2 (refractive index squared) - else - sola = -1.d0 - solb = -1.d0 - solc = -1.d0 - solg = -1.d0 - solh = -1.d0 - soln = -1.d0 - end if endif c status = rtdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo) @@ -321,10 +303,16 @@ c status = rtdb_get(rtdb,'cosmo:zeta',mt_dbl,1,zeta) status = rtdb_get(rtdb,'cosmo:gamma_s',mt_dbl,1,gammas) status = rtdb_get(rtdb,'cosmo:sw_tol',mt_dbl,1,swtol) - if(.not.rtdb_cget(rtdb,'cosmo:solvent',1,solvname_short)) - c solvname_short='unkn' - if(.not.rtdb_cget(rtdb,'cosmo:solvname_long',1,solvname_long)) - $ solvname_long='unknown' + if(.not.rtdb_cget(rtdb,'cosmo:solvent',1,solvname_short)) then + if(do_cosmo_smd) then + solvname_short='h2o' + else + solvname_short='unkn' + endif + endif + if(.not.rtdb_cget(rtdb,'cosmo:solvname_long',1,solvname_long))then + if(.not.do_cosmo_smd) solvname_long='unknown' + endif status = rtdb_get(rtdb,'cosmo:iangleb',mt_int,1,iangleb) status = rtdb_get(rtdb,'cosmo:fibonacci',mt_int,1,fibonacci) status = rtdb_get(rtdb,'cosmo:thomson',mt_int,1,thomson) @@ -360,21 +348,17 @@ c S rtdb_get(rtdb,'cosmo:solh',mt_dbl,1,solh) status = status.or. S rtdb_get(rtdb,'cosmo:soln',mt_dbl,1,soln) -#if 1 if(rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds)) then status=.true. endif -#endif endif -c status = status.or. -c S rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds) if (solvname_short.eq.'unkn') then solvname_long='unknown' else if(.not.status) then if(odbug.and.me.eq.0) & write(luout,*) "calling solv_data for solv:", - S solvname_short,'@',solvname_long,'@' + S solvname_short if(.not.solv_data(solvname_short,solvname_long, !short and long solvent names & dielec,dielecinf, ! slow and fast components & sola,solb,solc,solg,solh,soln,icds)) then diff --git a/src/solvation/solv_data.F b/src/solvation/solv_data.F index c9162ea461..bb77d1824c 100644 --- a/src/solvation/solv_data.F +++ b/src/solvation/solv_data.F @@ -29,7 +29,7 @@ c & EPS,EPSINF, & SOLA,SOLB,SOLC,SOLG,SOLH,SOLN) if(eps.eq.0d0.and.epsinf.eq.0d0) then - write(6,*) ' no data from solv_data' + write(6,*) ' no data from solv_data for',solvname_short solv_data=.false. return endif From 2a5557c7620981d52359e4a3e32865643010dd90 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 12 Aug 2023 22:21:50 -0700 Subject: [PATCH 252/392] yet one more smd fix --- src/solvation/cosmo_initialize.F | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F index de71fa8a75..dc3e28b55d 100644 --- a/src/solvation/cosmo_initialize.F +++ b/src/solvation/cosmo_initialize.F @@ -355,7 +355,7 @@ c if (solvname_short.eq.'unkn') then solvname_long='unknown' else - if(.not.status) then +c if(.not.status) then if(odbug.and.me.eq.0) & write(luout,*) "calling solv_data for solv:", S solvname_short @@ -363,7 +363,7 @@ c & dielec,dielecinf, ! slow and fast components & sola,solb,solc,solg,solh,soln,icds)) then call errquit('solv_data failure',0,0) - endif +c endif endif endif c From 7f3f9705b61d2fb59d12ce56aa3c9d46c948683d Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 26 May 2023 19:49:55 -0700 Subject: [PATCH 253/392] intel oneap 2023.1 --- travis/build_env.sh | 30 ++++++++++++++++-------------- 1 file changed, 16 insertions(+), 14 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 58a2ba11c3..ea3b21cf8f 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -53,12 +53,12 @@ echo DISTR is "$DISTR" else mkdir -p ~/mntdmg $IONEAPI_ROOT || true cd ~/Downloads - dir_base="19080" - dir_hpc="19086" - base="m_BaseKit_p_2023.0.0.25441" - hpc="m_HPCKit_p_2023.0.0.25440" - curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".dmg - curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".dmg + dir_base="2516a0a0-de4d-4f3d-9e83-545b32127dbb" + dir_hpc="a99cb1c5-5af6-4824-9811-ae172d24e594" + base="m_BaseKit_p_2023.1.0.45568" + hpc="m_HPCKit_p_2023.1.0.44543" + curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$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 \ @@ -132,13 +132,12 @@ if [[ "$os" == "Linux" ]]; then export APT_KEY_DONT_WARN_ON_DANGEROUS_USAGE=1 export TERM=dumb rm -f l_Base*sh l_HP*sh - tries=0 ; until [ "$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 \ + dir_base="7deeaac4-f605-4bcf-a81b-ea7531577c61" + dir_hpc="1ff1b38a-8218-4c53-9956-f0b264de35a4" + base="l_BaseKit_p_2023.1.0.46401_offline" + hpc="l_HPCKit_p_2023.1.0.46346_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. $tries ; sleep 30 ; done @@ -200,7 +199,10 @@ if [[ "$os" == "Linux" ]]; then aocc_version=4.0.0 aocc_dir=aocc-compiler-${aocc_version} # curl -sS -LJO https://developer.amd.com/wordpress/media/files/${aocc_dir}.tar - curl -sS -LJO https://download.amd.com/developer/eula/aocc-compiler/${aocc_dir}.tar + tries=0 ; until [ "$tries" -ge 10 ] ; do \ + curl -sS -LJO https://download.amd.com/developer/eula/aocc-compiler/${aocc_dir}.tar \ + && break ; \ + tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done tar xf ${aocc_dir}.tar ./${aocc_dir}/install.sh source setenv_AOCC.sh From 14e7cd116673620431e81b2ddc9129b0a7a256d2 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 26 May 2023 20:09:59 -0700 Subject: [PATCH 254/392] fix --- travis/build_env.sh | 1 + 1 file changed, 1 insertion(+) diff --git a/travis/build_env.sh b/travis/build_env.sh index ea3b21cf8f..f0741d592b 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -132,6 +132,7 @@ if [[ "$os" == "Linux" ]]; then export APT_KEY_DONT_WARN_ON_DANGEROUS_USAGE=1 export TERM=dumb rm -f l_Base*sh l_HP*sh + tries=0 ; until [ "$tries" -ge 10 ] ; do \ dir_base="7deeaac4-f605-4bcf-a81b-ea7531577c61" dir_hpc="1ff1b38a-8218-4c53-9956-f0b264de35a4" base="l_BaseKit_p_2023.1.0.46401_offline" From 58ba8ae0601ac066220b151dfc61c985ef45ba95 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 7 Jun 2023 17:03:39 -0700 Subject: [PATCH 255/392] remove quote sign for mpi_libdev and mpi_bin --- 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 f0741d592b..64fb681811 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -157,9 +157,9 @@ 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 + 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. $tries ; sleep 30 ; done From 236d649e7c289127355d0b7dde301c6c8fc68e2d Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 20 Jun 2023 09:09:47 -0700 Subject: [PATCH 256/392] switch to online oneapi install --- travis/build_env.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 64fb681811..193a9a7181 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -135,8 +135,8 @@ if [[ "$os" == "Linux" ]]; then tries=0 ; until [ "$tries" -ge 10 ] ; do \ dir_base="7deeaac4-f605-4bcf-a81b-ea7531577c61" dir_hpc="1ff1b38a-8218-4c53-9956-f0b264de35a4" - base="l_BaseKit_p_2023.1.0.46401_offline" - hpc="l_HPCKit_p_2023.1.0.46346_offline" + base="l_BaseKit_p_2023.1.0.46401" + hpc="l_HPCKit_p_2023.1.0.46346" wget -nv https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_hpc"/"$hpc".sh \ && wget -nv https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_base"/"$base".sh \ && break ;\ From 9caa1997f478f92862fe7c1bad7bce0d14669f17 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 4 Aug 2023 09:48:54 -0700 Subject: [PATCH 257/392] sudo tweak for containers --- travis/build_env.sh | 53 +++++++++++++++++++++++++-------------------- 1 file changed, 29 insertions(+), 24 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 193a9a7181..75da4baa2f 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -1,4 +1,9 @@ #!/usr/bin/env bash +if [[ -z "$APPTAINER_NAME" ]] || [[ -z "$SINGULARITY_NAME" ]] ; then + MYSUDO=sudo +else + MYSUDO=" " +fi if [[ -z "$TRAVIS_BUILD_DIR" ]] ; then TRAVIS_BUILD_DIR=$(pwd) fi @@ -61,20 +66,20 @@ echo DISTR is "$DISTR" curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_hpc"/"$hpc".dmg echo "installing BaseKit" hdiutil attach "$base".dmg -mountpoint ~/mntdmg -nobrowse - sudo ~/mntdmg/bootstrapper.app/Contents/MacOS/install.sh -c -s --action install \ + $MYSUDO ~/mntdmg/bootstrapper.app/Contents/MacOS/install.sh -c -s --action install \ --components intel.oneapi.mac.mkl.devel --install-dir $IONEAPI_ROOT --eula accept hdiutil detach ~/mntdmg #fix slow ifort https://community.intel.com/t5/Intel-oneAPI-HPC-Toolkit/slow-execution-of-ifort-icpc-on-MacOSX-catalina/m-p/1203190 # echo "installing HPCKit" hdiutil attach "$hpc".dmg -mountpoint ~/mntdmg -nobrowse - sudo ~/mntdmg/bootstrapper.app/Contents/MacOS/install.sh -c -s --eula accept \ + $MYSUDO ~/mntdmg/bootstrapper.app/Contents/MacOS/install.sh -c -s --eula accept \ --action install --components default --install-dir $IONEAPI_ROOT hdiutil detach ~/mntdmg $TRAVIS_BUILD_DIR/travis/fix_xcodebuild.sh - sudo cp xcodebuild "$IONEAPI_ROOT"/compiler/latest/mac/bin/intel64/. + $MYSUDO cp xcodebuild "$IONEAPI_ROOT"/compiler/latest/mac/bin/intel64/. ls -lrta $IONEAPI_ROOT ||true - sudo rm -rf "$IONEAPI_ROOT"/intelpython "$IONEAPI_ROOT"/dal "$IONEAPI_ROOT"/advisor \ + $MYSUDO rm -rf "$IONEAPI_ROOT"/intelpython "$IONEAPI_ROOT"/dal "$IONEAPI_ROOT"/advisor \ "$IONEAPI_ROOT"/ipp "$IONEAPI_ROOT"/conda_channel "$IONEAPI_ROOT"/dnnl \ "$IONEAPI_ROOT"/installer "$IONEAPI_ROOT"/vtune_profiler "$IONEAPI_ROOT"/tbb || true fi @@ -105,13 +110,13 @@ if [[ "$os" == "Linux" ]]; then rpminst=yum fi if [[ "$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 + $MYSUDO $rpminst update; $MYSUDO $rpminst -y install perl perl python3-devel time patch cmake gcc-gfortran unzip which make tar bzip2 openssh-clients rsync + $MYSUDO $rpminst -y install openblas-serial64 || true # module load mpi if [[ "$MPI_IMPL" == "openmpi" ]]; then - sudo $rpminst -y install openmpi-devel + $MYSUDO $rpminst -y install openmpi-devel elif [[ "$MPI_IMPL" == "mpich" ]]; then - sudo $rpminst -y install mpich mpich-devel + $MYSUDO $rpminst -y install mpich mpich-devel else echo ready only for openmpi exit 1 @@ -147,11 +152,11 @@ if [[ "$os" == "Linux" ]]; then 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 + $MYSUDO apt-get update + $MYSUDO apt-get -y install software-properties-common + $MYSUDO add-apt-repository universe && $MYSUDO apt-get update if [[ "$FC" == "gfortran-11" ]] || [[ "$CC" == "gcc-11" ]]; then - sudo add-apt-repository -y ppa:ubuntu-toolchain-r/test + $MYSUDO add-apt-repository -y ppa:ubuntu-toolchain-r/test pkg_extra+="gcc-11 gfortran-11 g++-11" fi if [[ "$USE_LIBXC" == "-1" ]]; then @@ -159,7 +164,7 @@ if [[ "$os" == "Linux" ]]; then 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 \ + $MYSUDO apt-get -y install gfortran python3-dev make perl python3 rsync $mpi_libdev $mpi_bin $pkg_extra \ && break ;\ tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done @@ -192,7 +197,7 @@ if [[ "$os" == "Linux" ]]; then aomp_major=16 aomp_minor=0-3 wget -nv https://github.com/ROCm-Developer-Tools/aomp/releases/download/rel_"$aomp_major"."$aomp_minor"/aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb - sudo dpkg -i aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb + $MYSUDO dpkg -i aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH export LD_LIBRARY_PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/lib:$LD_LIBRARY_PATH ls -lrt /usr/lib | grep aomp ||true @@ -213,34 +218,34 @@ if [[ "$os" == "Linux" ]]; then which flang fi if [[ "$FC" == "amdflang" ]]; then - sudo apt-get install -y wget gnupg2 coreutils dialog tzdata + $MYSUDO apt-get install -y wget gnupg2 coreutils dialog tzdata rocm_version=5.4.3 - wget -q -O - https://repo.radeon.com/rocm/rocm.gpg.key | sudo apt-key add - - echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/'$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 + wget -q -O - https://repo.radeon.com/rocm/rocm.gpg.key | $MYSUDO apt-key add - + echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/'$rocm_version'/ ubuntu main' | $MYSUDO tee /etc/apt/sources.list.d/rocm.list + $MYSUDO apt-get update -y && $MYSUDO apt-get -y install rocm-llvm openmp-extras export PATH=/opt/rocm/bin:$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 + $MYSUDO apt-get -y install lmod g++ libtinfo5 libncursesw5 lua-posix lua-filesystem lua-lpeg lua-luaossl nv_major=23 nv_minor=3 nverdot="$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 'deb [trusted=yes] https://developer.download.nvidia.com/hpc-sdk/ubuntu/'$arch_dpkg' /' | $MYSUDO 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 + $MYSUDO cat /etc/apt/sources.list.d/nvhpc.list || true + $MYSUDO apt-get update -y apt-cache search nvhpc - sudo apt-get install -y nvhpc-"$nverdash" + $MYSUDO apt-get install -y nvhpc-"$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 + $MYSUDO /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin/makelocalrc -x export FC=nvfortran export CC=gcc From 240c68c5ec86279c1086e85dee3b3941d4e3a593 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 4 Aug 2023 09:55:25 -0700 Subject: [PATCH 258/392] oneapi 2023.2.0 --- travis/build_env.sh | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 75da4baa2f..0b411faef5 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -58,10 +58,10 @@ echo DISTR is "$DISTR" else mkdir -p ~/mntdmg $IONEAPI_ROOT || true cd ~/Downloads - dir_base="2516a0a0-de4d-4f3d-9e83-545b32127dbb" - dir_hpc="a99cb1c5-5af6-4824-9811-ae172d24e594" - base="m_BaseKit_p_2023.1.0.45568" - hpc="m_HPCKit_p_2023.1.0.44543" + dir_base="cd013e6c-49c4-488b-8b86-25df6693a9b7" + dir_hpc="edb4dc2f-266f-47f2-8d56-21bc7764e119" + base="m_BaseKit_p_2023.2.0.49398" + hpc="m_HPCKit_p_2023.2.0.49443" curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_base"/"$base".dmg curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_hpc"/"$hpc".dmg echo "installing BaseKit" @@ -138,10 +138,10 @@ if [[ "$os" == "Linux" ]]; then export TERM=dumb rm -f l_Base*sh l_HP*sh tries=0 ; until [ "$tries" -ge 10 ] ; do \ - dir_base="7deeaac4-f605-4bcf-a81b-ea7531577c61" - dir_hpc="1ff1b38a-8218-4c53-9956-f0b264de35a4" - base="l_BaseKit_p_2023.1.0.46401" - hpc="l_HPCKit_p_2023.1.0.46346" + dir_base="992857b9-624c-45de-9701-f6445d845359" + dir_hpc="0722521a-34b5-4c41-af3f-d5d14e88248d" + base="l_BaseKit_p_2023.2.0.49397" + hpc="l_HPCKit_p_2023.2.0.49440" wget -nv https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_hpc"/"$hpc".sh \ && wget -nv https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_base"/"$base".sh \ && break ;\ From a2cfea2a3a0300cbac8f2f7d2afd0b4d3ecaa242 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 31 Aug 2023 12:21:55 -0700 Subject: [PATCH 259/392] fault tolerance bits --- travis/build_env.sh | 14 +++++++++++--- 1 file changed, 11 insertions(+), 3 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 0b411faef5..97f5cbd298 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -220,9 +220,14 @@ if [[ "$os" == "Linux" ]]; then if [[ "$FC" == "amdflang" ]]; then $MYSUDO apt-get install -y wget gnupg2 coreutils dialog tzdata rocm_version=5.4.3 - wget -q -O - https://repo.radeon.com/rocm/rocm.gpg.key | $MYSUDO apt-key add - + tries=0 ; until [ "$tries" -ge 10 ] ; do \ + wget -q -O - https://repo.radeon.com/rocm/rocm.gpg.key | $MYSUDO apt-key add - \ + && break ; \ + tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/'$rocm_version'/ ubuntu main' | $MYSUDO tee /etc/apt/sources.list.d/rocm.list - $MYSUDO apt-get update -y && $MYSUDO apt-get -y install rocm-llvm openmp-extras + tries=0 ; until [ "$tries" -ge 10 ] ; do \ + $MYSUDO apt-get update -y && $MYSUDO apt-get -y install rocm-llvm openmp-extras \ + tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done export PATH=/opt/rocm/bin:$PATH export LD_LIBRARY_PATH=/opt/rocm/lib:/opt/rocm/llvm/lib:$LD_LIBRARY_PATH amdflang -v @@ -242,7 +247,10 @@ if [[ "$os" == "Linux" ]]; then $MYSUDO cat /etc/apt/sources.list.d/nvhpc.list || true $MYSUDO apt-get update -y apt-cache search nvhpc - $MYSUDO apt-get install -y nvhpc-"$nverdash" + tries=0 ; until [ "$tries" -ge 10 ] ; do \ + $MYSUDO apt-get install -y nvhpc-"$nverdash" \ + && break ; \ + tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done export PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin:$PATH export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/lib:$LD_LIBRARY_PATH $MYSUDO /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin/makelocalrc -x From 8824296e8e2412f0d42210ec499e91690884fd5b Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 31 Aug 2023 17:48:52 -0700 Subject: [PATCH 260/392] exit when compilers install fails --- travis/build_env.sh | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 97f5cbd298..5e69afe6bd 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -188,7 +188,7 @@ if [[ "$os" == "Linux" ]]; then fi source "$IONEAPI_ROOT"/setvars.sh || true export I_MPI_F90="$FC" - "$FC" -V + "$FC" -V ; if [[ $? != 0 ]]; then echo "Intel SW install failed"; exit 1; fi icc -V fi @@ -230,7 +230,7 @@ if [[ "$os" == "Linux" ]]; then tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done export PATH=/opt/rocm/bin:$PATH export LD_LIBRARY_PATH=/opt/rocm/lib:/opt/rocm/llvm/lib:$LD_LIBRARY_PATH - amdflang -v + amdflang -v ; if [[ $? != 0 ]]; then echo "amdflang install failed"; exit 1; fi amdclang -v fi if [[ "$FC" == "nvfortran" ]]; then @@ -257,7 +257,7 @@ if [[ "$os" == "Linux" ]]; then export FC=nvfortran export CC=gcc - nvfortran -V + nvfortran -V ;if [[ $? != 0 ]]; then echo "nvfortran install failed"; exit 1; fi which nvfortran fi fi From 89539f2ee7ef9e1792e073fc4548af125eab7b02 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 1 Sep 2023 09:25:51 -0700 Subject: [PATCH 261/392] fix fault tolerance bits --- travis/build_env.sh | 1 + 1 file changed, 1 insertion(+) diff --git a/travis/build_env.sh b/travis/build_env.sh index 5e69afe6bd..4616f9bb84 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -227,6 +227,7 @@ if [[ "$os" == "Linux" ]]; then echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/'$rocm_version'/ ubuntu main' | $MYSUDO tee /etc/apt/sources.list.d/rocm.list tries=0 ; until [ "$tries" -ge 10 ] ; do \ $MYSUDO apt-get update -y && $MYSUDO apt-get -y install rocm-llvm openmp-extras \ + && break ; \ tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done export PATH=/opt/rocm/bin:$PATH export LD_LIBRARY_PATH=/opt/rocm/lib:/opt/rocm/llvm/lib:$LD_LIBRARY_PATH From b20ef7d2d48a138394d369430303b49bda4816d4 Mon Sep 17 00:00:00 2001 From: Daniel Mejia-Rodriguez Date: Wed, 12 Jul 2023 14:03:19 -0700 Subject: [PATCH 262/392] Fixes GW calculations when symmetry is on --- QA/doqmtests.mpi | 2 + QA/tests/gw_symmetry/gw_symmetry.nw | 42 ++ QA/tests/gw_symmetry/gw_symmetry.out | 1005 ++++++++++++++++++++++++++ src/gwmol/gw_vxc.F | 2 + travis/run_qas.sh | 2 +- 5 files changed, 1052 insertions(+), 1 deletion(-) create mode 100644 QA/tests/gw_symmetry/gw_symmetry.nw create mode 100644 QA/tests/gw_symmetry/gw_symmetry.out diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 30905e428a..5fa240e9c8 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -567,6 +567,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np gw_openshell let "myexit+=$?" +./runtests.mpi.unix procs $np gw_symmetry +let "myexit+=$?" # x2c ./runtests.mpi.unix procs $np x2c-h2se let "myexit+=$?" diff --git a/QA/tests/gw_symmetry/gw_symmetry.nw b/QA/tests/gw_symmetry/gw_symmetry.nw new file mode 100644 index 0000000000..b4d52504b3 --- /dev/null +++ b/QA/tests/gw_symmetry/gw_symmetry.nw @@ -0,0 +1,42 @@ +title "GW Methane Td" +start +echo + +memory 2000 mb + + geometry units au + c 0.0000000 0.0000000 0.0000000 + h 1.1828637 1.1828637 1.1828637 + symmetry group Td + end + +basis "ao basis" bse spherical + * library cc-pvtz +end + +basis "ri basis" bse spherical + * library cc-pvtz-rifit +end + + +dft + direct + grid nodisk + tolerances acccoul 12 + noprint "final vectors analysis" + xc pbe96 +end + +gw + states alpha occ 1 +end + +task dft gw + + +dft + sym off +end + +task dft gw + diff --git a/QA/tests/gw_symmetry/gw_symmetry.out b/QA/tests/gw_symmetry/gw_symmetry.out new file mode 100644 index 0000000000..edeccd0dc5 --- /dev/null +++ b/QA/tests/gw_symmetry/gw_symmetry.out @@ -0,0 +1,1005 @@ + argument 1 = gw_symmetry.nw + NWChem w/ OpenMP: maximum threads = 8 + + + +============================== echo of input deck ============================== +title "GW Methane Td" +start +echo + +memory 2000 mb + + geometry units au + c 0.0000000 0.0000000 0.0000000 + h 1.1828637 1.1828637 1.1828637 + symmetry group Td + end + +basis "ao basis" bse spherical + * library cc-pvtz +end + +basis "ri basis" bse spherical + * library cc-pvtz-rifit +end + + +dft + direct + grid nodisk + tolerances acccoul 12 + noprint "final vectors analysis" + xc pbe96 +end + +gw + states alpha occ 1 +end + +task dft gw + + +dft + sym off +end + +task dft gw + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = WE41476 + program = nwchem + date = Wed Jul 12 13:50:26 2023 + + compiled = Wed_Jul_12_13:50:03_2023 + source = /Users/meji656/Sources/nwchem_bse + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-4850-g011c901253 + ga revision = 5.8.0 + use scalapack = T + input = gw_symmetry.nw + prefix = gw_symmetry. + data base = ./gw_symmetry.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 65535996 doubles = 500.0 Mbytes + stack = 65536001 doubles = 500.0 Mbytes + global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack) + total = 262143997 doubles = 2000.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + GW Methane Td + ------------- + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + Looking for out-of-plane bends + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00000000 0.00000000 0.00000000 + 2 h 1.0000 1.18286370 1.18286370 1.18286370 + 3 h 1.0000 -1.18286370 -1.18286370 1.18286370 + 4 h 1.0000 -1.18286370 1.18286370 -1.18286370 + 5 h 1.0000 1.18286370 -1.18286370 -1.18286370 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.5076651723 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Td + Group number 42 + Group order 24 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.08417 + 2 Stretch 1 3 1.08417 + 3 Stretch 1 4 1.08417 + 4 Stretch 1 5 1.08417 + 5 Bend 2 1 3 109.47122 + 6 Bend 2 1 4 109.47122 + 7 Bend 2 1 5 109.47122 + 8 Bend 3 1 4 109.47122 + 9 Bend 3 1 5 109.47122 + 10 Bend 4 1 5 109.47122 + + + XYZ format geometry + ------------------- + 5 + geometry + c 0.00000000 0.00000000 0.00000000 + h 0.62594456 0.62594456 0.62594456 + h -0.62594456 -0.62594456 0.62594456 + h -0.62594456 0.62594456 -0.62594456 + h 0.62594456 -0.62594456 -0.62594456 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 h | 1 c | 2.04878 | 2.04878 + 3 h | 1 c | 2.04878 | 2.04878 + 4 h | 1 c | 2.04878 | 2.04878 + 5 h | 1 c | 2.04878 | 2.04878 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 h | 1 c | 3 h | 109.47 + 2 h | 1 c | 4 h | 109.47 + 2 h | 1 c | 5 h | 109.47 + 3 h | 1 c | 4 h | 109.47 + 3 h | 1 c | 5 h | 109.47 + 4 h | 1 c | 5 h | 109.47 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * cc-pvtz on all atoms + + + + + Summary of "ri basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * cc-pvtz-rifit on all atoms + + + + NWChem GW Module + ---------------- + + + GW Methane Td + + + + NWChem DFT Module + ----------------- + + + GW Methane Td + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + c (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 8.23600000E+03 0.000531 + 1 S 1.23500000E+03 0.004108 + 1 S 2.80800000E+02 0.021087 + 1 S 7.92700000E+01 0.081853 + 1 S 2.55900000E+01 0.234817 + 1 S 8.99700000E+00 0.434401 + 1 S 3.31900000E+00 0.346129 + 1 S 3.64300000E-01 -0.008983 + + 2 S 9.05900000E-01 1.000000 + + 3 S 8.23600000E+03 -0.000113 + 3 S 1.23500000E+03 -0.000878 + 3 S 2.80800000E+02 -0.004540 + 3 S 7.92700000E+01 -0.018133 + 3 S 2.55900000E+01 -0.055760 + 3 S 8.99700000E+00 -0.126895 + 3 S 3.31900000E+00 -0.170352 + 3 S 3.64300000E-01 0.598684 + + 4 S 1.28500000E-01 1.000000 + + 5 P 1.87100000E+01 0.014031 + 5 P 4.13300000E+00 0.086866 + 5 P 1.20000000E+00 0.290216 + + 6 P 3.82700000E-01 1.000000 + + 7 P 1.20900000E-01 1.000000 + + 8 D 1.09700000E+00 1.000000 + + 9 D 3.18000000E-01 1.000000 + + 10 F 7.61000000E-01 1.000000 + + h (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.38700000E+01 0.006068 + 1 S 5.09500000E+00 0.045308 + 1 S 1.15900000E+00 0.202822 + + 2 S 3.25800000E-01 1.000000 + + 3 S 1.02700000E-01 1.000000 + + 4 P 1.40700000E+00 1.000000 + + 5 P 3.88000000E-01 1.000000 + + 6 D 1.05700000E+00 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + c cc-pvtz 10 30 4s3p2d1f + h cc-pvtz 6 14 3s2p1d + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + c cc-pvtz 10 30 4s3p2d1f + h cc-pvtz 6 14 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1 11 + a2 0 + e 12 + t1 15 + t2 48 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 86 + number of shells: 34 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + c 0.70 49 6.0 434 + h 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-12 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.66973321 + + Non-variational initial energy + ------------------------------ + + Total energy = -40.267243 + 1-e energy = -78.381769 + 2-e energy = 24.606861 + HOMO = -0.524977 + LUMO = 0.083171 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 e 4 t1 5 t2 + + Orbital symmetries: + + 1 a1 2 a1 3 t2 4 t2 5 t2 + 6 a1 7 t2 8 t2 9 t2 10 t2 + 11 t2 12 t2 13 a1 14 t2 15 t2 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./gw_symmetry.movecs + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 65.53 65532636 + Stack Space remaining (MW): 65.54 65535396 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -40.4526766257 -5.40D+01 2.73D-03 1.58D-01 0.6 + d= 0,ls=0.0,diis 2 -40.4605212533 -7.84D-03 1.18D-03 2.13D-02 0.8 + d= 0,ls=0.0,diis 3 -40.4604458885 7.54D-05 6.05D-04 2.16D-02 1.1 + d= 0,ls=0.0,diis 4 -40.4630635417 -2.62D-03 2.24D-05 6.66D-06 1.3 + d= 0,ls=0.0,diis 5 -40.4630646869 -1.15D-06 2.13D-06 1.39D-07 1.6 + d= 0,ls=0.0,diis 6 -40.4630647071 -2.03D-08 7.01D-08 1.45D-10 1.9 + + + Total DFT energy = -40.463064707119 + One electron energy = -79.987919842739 + Coulomb energy = 32.854590174254 + Exchange-Corr. energy = -6.837400210970 + Nuclear repulsion energy = 13.507665172336 + + Numeric. integr. density = 10.000008758007 + + Total iterative time = 1.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 2.0 2.0 + a2 0.0 0.0 + e 0.0 0.0 + t1 0.0 0.0 + t2 3.0 3.0 + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 11.280920087173 0.000000000000 0.000000000000 + 0.000000000000 11.280920087173 0.000000000000 + 0.000000000000 0.000000000000 11.280920087173 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -6.283208 -5.939937 -5.939937 5.596666 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -6.283208 -5.939937 -5.939937 5.596666 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -6.283208 -5.939937 -5.939937 5.596666 + + + *********************** + *** GW *** + *********************** + + Basis "ri basis" -> "ri basis" (spherical) + ----- + c (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.80556612E+02 1.000000 + + 2 S 6.02302472E+01 1.000000 + + 3 S 2.21166508E+01 1.000000 + + 4 S 6.86209329E+00 1.000000 + + 5 S 1.56225495E+00 1.000000 + + 6 S 9.12450455E-01 1.000000 + + 7 S 5.02749170E-01 1.000000 + + 8 S 2.15823487E-01 1.000000 + + 9 P 2.42318652E+01 1.000000 + + 10 P 6.47645142E+00 1.000000 + + 11 P 2.12908847E+00 1.000000 + + 12 P 1.03756397E+00 1.000000 + + 13 P 5.49412750E-01 1.000000 + + 14 P 2.81526522E-01 1.000000 + + 15 D 9.71898108E+00 1.000000 + + 16 D 3.03514750E+00 1.000000 + + 17 D 1.46777376E+00 1.000000 + + 18 D 5.73708279E-01 1.000000 + + 19 D 2.90555897E-01 1.000000 + + 20 F 2.27562013E+00 1.000000 + + 21 F 1.19688989E+00 1.000000 + + 22 F 5.41574872E-01 1.000000 + + 23 G 1.21661016E+00 1.000000 + + h (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 8.51282759E+00 1.000000 + + 2 S 1.87308912E+00 1.000000 + + 3 S 5.26184269E-01 1.000000 + + 4 S 2.89739899E-01 1.000000 + + 5 P 2.37254916E+00 1.000000 + + 6 P 1.18040845E+00 1.000000 + + 7 P 6.03822042E-01 1.000000 + + 8 D 1.80963732E+00 1.000000 + + 9 D 1.14397261E+00 1.000000 + + 10 F 1.80630606E+00 1.000000 + + + + Summary of "ri basis" -> "ri basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + c cc-pvtz-rifit 23 81 8s6p5d3f1g + h cc-pvtz-rifit 10 30 4s3p2d1f + + + + Memory Information + ------------------ + Available GA per process is 999.9 MBs + Available stack per process is 500.0 MBs + Available heap per process is 499.9 MBs + + Peak memory in Initialization + Peak GA per process is 1.1 MBs + Peak stack per process is 0.1 MBs + Peak heap per process is 1.2 MBs + Memory not in MA per process 0.0 MBs + + Peak memory in AFF Calculation + Peak GA per process is 2.5 MBs + Peak stack per process is 1.3 MBs + Peak heap per process is 0.0 MBs + Memory not in MA per process 1.3 MBs + + Computing 2-center integrals + Computing Inverse Cholesky factor + Computing 3-center integrals + Transform ERIs + Distribute ERIs + Read inverse + Orthogonalize ERIs + Computing V_xc ... + Computing Sigma_x + Computing RPA polarizability + Solving quasiparticle equations + + Alpha Orbitals + State Energy (eV) Error (eV) + ----------------------------------- +@GW 5 -13.866 0.000 + + Applying -4.4168 eV scissor-shift to rest of particle states + + + GW Timing Statistics + ------------------------ + Init. : 0.1s + ERIs : 0.3s + Distr.: 0.0s + Vxc : 0.2s + Sigma_x : 0.0s + RPA : 0.0s + Wmn : 0.0s + Sigma_c : 0.0s + GW total: 0.5s + + + Task times cpu: 2.4s wall: 2.4s + + + NWChem Input Module + ------------------- + + + + NWChem GW Module + ---------------- + + + GW Methane Td + + + + NWChem DFT Module + ----------------- + + + GW Methane Td + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + c cc-pvtz 10 30 4s3p2d1f + h cc-pvtz 6 14 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1 11 + a2 0 + e 12 + t1 15 + t2 48 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 86 + number of shells: 34 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + c 0.70 49 6.0 434 + h 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-12 + + + Loading old vectors from job with title : + +GW Methane Td + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 e 4 t1 5 t2 + + Orbital symmetries: + + 1 a1 2 a1 3 t2 4 t2 5 t2 + 6 a1 7 t2 8 t2 9 t2 10 t2 + 11 t2 12 t2 13 t2 14 t2 15 t2 + + Time after variat. SCF: 2.5 + Time prior to 1st pass: 2.5 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 65.53 65532636 + Stack Space remaining (MW): 65.54 65535396 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -40.4630647077 -5.40D+01 1.34D-08 1.68D-12 3.5 + d= 0,ls=0.0,diis 2 -40.4630647077 -2.15D-12 7.98D-09 3.73D-12 4.4 + + + Total DFT energy = -40.463064707739 + One electron energy = -79.987938823681 + Coulomb energy = 32.854611046058 + Exchange-Corr. energy = -6.837402102452 + Nuclear repulsion energy = 13.507665172336 + + Numeric. integr. density = 10.000008760592 + + Total iterative time = 1.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 2.0 2.0 + a2 0.0 0.0 + e 0.0 0.0 + t1 0.0 0.0 + t2 3.0 3.0 + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 11.280920087173 0.000000000000 0.000000000000 + 0.000000000000 11.280920087173 0.000000000000 + 0.000000000000 0.000000000000 11.280920087173 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -6.283210 -5.939938 -5.939938 5.596666 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -6.283210 -5.939938 -5.939938 5.596666 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -6.283210 -5.939938 -5.939938 5.596666 + + + *********************** + *** GW *** + *********************** + + + Memory Information + ------------------ + Available GA per process is 999.9 MBs + Available stack per process is 500.0 MBs + Available heap per process is 499.9 MBs + + Peak memory in Initialization + Peak GA per process is 1.1 MBs + Peak stack per process is 0.1 MBs + Peak heap per process is 1.2 MBs + Memory not in MA per process 0.0 MBs + + Peak memory in AFF Calculation + Peak GA per process is 2.5 MBs + Peak stack per process is 1.3 MBs + Peak heap per process is 0.0 MBs + Memory not in MA per process 1.3 MBs + + Computing 2-center integrals + Computing Inverse Cholesky factor + Computing 3-center integrals + Transform ERIs + Distribute ERIs + Read inverse + Orthogonalize ERIs + Computing V_xc ... + Computing Sigma_x + Computing RPA polarizability + Solving quasiparticle equations + + Alpha Orbitals + State Energy (eV) Error (eV) + ----------------------------------- +@GW 5 -13.866 0.000 + + Applying -4.4168 eV scissor-shift to rest of particle states + + + GW Timing Statistics + ------------------------ + Init. : 0.0s + ERIs : 0.2s + Distr.: 0.0s + Vxc : 0.5s + Sigma_x : 0.0s + RPA : 0.0s + Wmn : 0.0s + Sigma_c : 0.0s + GW total: 0.8s + + + Task times cpu: 2.8s wall: 2.8s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 29 62 + current total bytes 0 0 + maximum total bytes 32636240 32078504 + maximum total K-bytes 32637 32079 + maximum total M-bytes 33 33 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 5.2s wall: 5.2s diff --git a/src/gwmol/gw_vxc.F b/src/gwmol/gw_vxc.F index 229226dba8..e3e212cfaa 100644 --- a/src/gwmol/gw_vxc.F +++ b/src/gwmol/gw_vxc.F @@ -131,6 +131,8 @@ c if (.not.ma_push_get(mt_dbl,2*nbf_ao,'vxc temp',l_tmp,k_tmp)) $ call errquit(pname//'failed to allocate temp',0,MA_ERR) do isp=1,ipol + if (oskel) + $ call sym_symmetrize(geom, ao_bas_han, .false., g_vxc(isp)) call ga_dgemm('n','n',nbf_ao,nmo,nbf_ao,1.0d0,g_vxc(isp), $ pars%g_movecs(isp),0.0d0,g_dens(isp)) do imo=1,nmo diff --git a/travis/run_qas.sh b/travis/run_qas.sh index 45bccac426..0a85687239 100755 --- a/travis/run_qas.sh +++ b/travis/run_qas.sh @@ -123,7 +123,7 @@ fi fi if [[ ! $(grep -i gw $TRAVIS_BUILD_DIR/src/stubs.F| awk '/gw_input/') ]]; then cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ritddft_h2o ritddft_co - cd $TRAVIS_BUILD_DIR/QA && NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries.bse/ ./runtests.mpi.unix procs $nprocs gw_closedshell gw_openshell + cd $TRAVIS_BUILD_DIR/QA && NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries.bse/ ./runtests.mpi.unix procs $nprocs gw_closedshell gw_openshell gw_symmetry fi else echo ' dft_input stubbed' From c60e41617d2a883dd572c4ffab2beacd48f0e3f2 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 4 Aug 2023 13:43:38 -0700 Subject: [PATCH 263/392] fix ifx crash for O>=O2 --- src/tce/ducc/GNUmakefile | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/tce/ducc/GNUmakefile b/src/tce/ducc/GNUmakefile index e472a0fca5..2d115e8b3b 100644 --- a/src/tce/ducc/GNUmakefile +++ b/src/tce/ducc/GNUmakefile @@ -3,8 +3,8 @@ OBJ_OPTIMIZE = map_hcore.o rot_vir.o ducc.o hh.o hp.o pp.o hhhh.o pppp.o hhhp.o ppph.o hhpp.o hphp.o include ../../config/makefile.h -ifeq ($(_FC),ifort) -FOPTIMIZE = -O3 -ip -unroll +ifeq ($(FC),ifx) +FOPTIMIZE = -O1 -unroll endif LIB_INCLUDES = -I../include From 6ad4ac6627a92e0c53243ab96f672393d848565e Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 4 Aug 2023 15:48:12 -0700 Subject: [PATCH 264/392] removed optimization for hhhh.F segv crash with ifx 2023.2.0 --- src/tce/ducc/GNUmakefile | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/tce/ducc/GNUmakefile b/src/tce/ducc/GNUmakefile index 2d115e8b3b..86906a7bc2 100644 --- a/src/tce/ducc/GNUmakefile +++ b/src/tce/ducc/GNUmakefile @@ -4,7 +4,9 @@ OBJ_OPTIMIZE = map_hcore.o rot_vir.o ducc.o hh.o hp.o pp.o hhhh.o pppp.o hhhp.o include ../../config/makefile.h ifeq ($(FC),ifx) -FOPTIMIZE = -O1 -unroll +#fix for hhhh.F segv crash with ifx 2023.2.0 +FOPTIMIZE = -O0 +V=1 endif LIB_INCLUDES = -I../include From 81266a6ae467df7ea781c0e0f2234540f23b9f94 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 4 Aug 2023 17:37:29 -0700 Subject: [PATCH 265/392] makefile cleanup --- src/tce/ducc/GNUmakefile | 27 +++++++++------------------ 1 file changed, 9 insertions(+), 18 deletions(-) diff --git a/src/tce/ducc/GNUmakefile b/src/tce/ducc/GNUmakefile index 86906a7bc2..4efe431cf7 100644 --- a/src/tce/ducc/GNUmakefile +++ b/src/tce/ducc/GNUmakefile @@ -1,14 +1,6 @@ #$Id$ OBJ_OPTIMIZE = map_hcore.o rot_vir.o ducc.o hh.o hp.o pp.o hhhh.o pppp.o hhhp.o ppph.o hhpp.o hphp.o -include ../../config/makefile.h - -ifeq ($(FC),ifx) -#fix for hhhh.F segv crash with ifx 2023.2.0 -FOPTIMIZE = -O0 -V=1 -endif - LIB_INCLUDES = -I../include LIBRARY = libtce.a @@ -20,16 +12,15 @@ LIB_DEFINES = -DDEBUG_PRINT ifdef OPTIMIZE_DUCC LIB_DEFINES += -DOPTIMIZE_DUCC endif -# -# Possible #defines -# -# -DDEBUG_PRINT /* Debug printing routines */ -# -DNOCOMMS /* Turn off ALL communication calls */ -# -DBLOCK_TRANSF /* Use block-transfer for comms calls */ -# -DOLD_AOBLOCK /* Recover original AO blocking scheme */ -# - -HEADERS = +include ../../config/makefile.h include ../../config/makelib.h +V=1 + +ifeq ($(FC),ifx) +#fix for hhhh.F segv crash with ifx 2023.2.0 +FOPTIMIZE = -O0 +endif + + From f22e025b303ae750d33b53e61a439ccfe2e74c2d Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 4 Aug 2023 18:18:06 -0700 Subject: [PATCH 266/392] O1 --- src/tce/ducc/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/tce/ducc/GNUmakefile b/src/tce/ducc/GNUmakefile index 4efe431cf7..2ee55a2972 100644 --- a/src/tce/ducc/GNUmakefile +++ b/src/tce/ducc/GNUmakefile @@ -20,7 +20,7 @@ V=1 ifeq ($(FC),ifx) #fix for hhhh.F segv crash with ifx 2023.2.0 -FOPTIMIZE = -O0 +FOPTIMIZE = -O1 endif From 19d62e4846ff62e8609a31daf062d7cdecab2419 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 4 Aug 2023 13:43:10 -0700 Subject: [PATCH 267/392] silence fpp warnings --- src/config/makefile.h | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/src/config/makefile.h b/src/config/makefile.h index 0817fe42e3..da8e9963fe 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -1428,6 +1428,9 @@ ifeq ($(TARGET),MACX64) endif FOPTIONS += -fpp -g -no-save-temps + ifneq ($(V),1) + FOPTIONS += -Qoption,fpp,-w0 + endif FDEBUG = -O2 -g FOPTIMIZE = -O3 @@ -2382,6 +2385,9 @@ ifneq ($(TARGET),LINUX) ifeq ($(_FC),ifxold) DEFINES += -DIFCV8 -DIFCLINUX FOPTIONS += -fpp -align + ifneq ($(V),1) + FOPTIONS += -Qoption,fpp,-w0 + endif FOPTIMIZE = -g -O3 -fimf-arch-consistency=true ifdef USE_I4FLAGS else @@ -2444,6 +2450,9 @@ ifneq ($(TARGET),LINUX) endif FOPTIONS += -align -fpp + ifneq ($(V),1) + FOPTIONS += -Qoption,fpp,-w0 + endif # might be not need and the root cause for https://github.com/nwchemgit/nwchem/issues/255 # CPP=fpp -P From affa0fa5c50923956630ef5f33da7d27887db496 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 6 Jul 2023 17:43:20 -0700 Subject: [PATCH 268/392] remove unsed GWEN --- src/config/makefile.h | 9 --------- 1 file changed, 9 deletions(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index da8e9963fe..6f72461943 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -3819,18 +3819,9 @@ ifdef NWCHEM_LINK_CUDA endif ifdef GWCMPLX - ifdef GWEN - errorgw: -$(info GWCMPLX and GWEN are incompatible ) -$(error ) - endif DEFINES += -DGWCMPLX endif -ifdef GWEN - DEFINES += -DGWEN -endif - ifdef GWDEBUG DEFINES += -DGWDEBUG endif From 5189f68ee35f50758787d0cfd106d93c364a5557 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 26 Jul 2023 19:07:26 -0700 Subject: [PATCH 269/392] updates for Cray compilers --- src/config/makefile.h | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index 6f72461943..6fa7f5ba7b 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -2148,6 +2148,7 @@ ifneq ($(TARGET),LINUX) GOTCLANG= $(shell $(_CC) -dM -E - /dev/null |grep __clang__|head -1|cut -c19) ifeq ($(GOTCLANG),1) COPTIONS += -fPIC + COPTIONS += -Wno-deprecated-non-prototype endif GOTFREEBSD= $(shell uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}') @@ -2781,7 +2782,9 @@ ifneq ($(TARGET),LINUX) ifeq ($(_FC),crayftn) # Jeff: Cray Fortran supports preprocessing as of version 8.2.2 (at least) # EXPLICITF = FALSE - FOPTIONS += -hsystem_alloc -hoverindex + FOPTIONS += -hoverindex + FOPTIONS += -dC + LDOPTIONS += -hsystem_alloc # workaround for vectorization failures with cce 11 FOPTIONS += -hfp1 ifdef BUILD_OPENBLAS From fa2fa73700b7e1afd0853424af6730d69330478c Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 26 Jul 2023 22:27:11 -0700 Subject: [PATCH 270/392] cray update --- src/config/makefile.h | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index 6fa7f5ba7b..9e79a70cb0 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -2783,7 +2783,8 @@ ifneq ($(TARGET),LINUX) # Jeff: Cray Fortran supports preprocessing as of version 8.2.2 (at least) # EXPLICITF = FALSE FOPTIONS += -hoverindex - FOPTIONS += -dC + FOPTIONS += -dC # fix rt-tddft hacking for derived types + FOPTIONS += -ef # create f90 .mod LDOPTIONS += -hsystem_alloc # workaround for vectorization failures with cce 11 FOPTIONS += -hfp1 From 7813fb6fd85b4df6529dd6a6155b3a2a8a17266b Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 1 Aug 2023 14:53:20 -0700 Subject: [PATCH 271/392] GFORTRAN_MARCH to set -march value (e.g. GFORTRAN_MARCH=znver3 sets -march=znver3) --- src/config/check_env.sh | 6 ++++-- src/config/makefile.h | 12 +++++++----- 2 files changed, 11 insertions(+), 7 deletions(-) diff --git a/src/config/check_env.sh b/src/config/check_env.sh index ee2f8d5780..8069c66040 100755 --- a/src/config/check_env.sh +++ b/src/config/check_env.sh @@ -1,8 +1,10 @@ #!/usr/bin/env bash -if [[ -z $1 ]]; then +if [[ ! -z $GFORTRAN_MARCH ]] ; then + exit=0 +elif [[ -z $1 ]]; then #undefined exit=1 -elif [[ $1 == "N" ]] || [[ $1 == "n" ]] || [[ $1 == "0" ]] ; then +elif [[ $1 == "N" ]] || [[ $1 == "n" ]] || [[ $1 == "0" ]] || [[ ! -z $GFORTRAN_MARCH ]] ; then exit=0 else exit=1 diff --git a/src/config/makefile.h b/src/config/makefile.h index 9e79a70cb0..b0d86b9e85 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -2543,7 +2543,7 @@ ifneq ($(TARGET),LINUX) # FOPTIMIZE += -xHost ifndef USE_IFX # crazy simd options - ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1) +# ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1) ifeq ($(_IFCV17), Y) ifeq ($(_GOTAVX512F),Y) FOPTIMIZE += -axCORE-AVX512 @@ -2556,7 +2556,7 @@ ifneq ($(TARGET),LINUX) else ifeq ($(_GOTSSE3),Y) FOPTIMIZE += -axSSE3 endif - endif +# endif endif FOPTIONS += -finline-limit=250 endif @@ -2755,6 +2755,9 @@ ifneq ($(TARGET),LINUX) ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1) FOPTIMIZE += -mtune=native endif + ifdef GFORTRAN_MARCH + FOPTIMIZE += -march=$(GFORTRAN_MARCH) + endif # causes slowdows in mp2/ccsd # FOPTIONS += -finline-functions endif @@ -3099,7 +3102,6 @@ ifneq ($(TARGET),LINUX) # DEFINES +=-DUSE_F90_ALLOCATABLE -DUSE_OMP_TEAMS_DISTRIBUTE endif endif - ifeq ($(NWCHEM_TARGET),CATAMOUNT) DEFINES += -DCATAMOUNT @@ -3585,10 +3587,10 @@ ifdef USE_MPI endif ifdef MPI_LIB $(info ***warning MPI_LIB ignored since FORCE_MPI_ENV not set***) - endif + endif ifdef MPI_INCLUDE $(info ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set***) - endif + endif endif endif # check if mpif90 is present From 1b61b9ca62e3e6d7e398f1360e2a5124addd9ac2 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 20 Jun 2023 09:30:25 -0700 Subject: [PATCH 272/392] enable OpenMP for Intel compilers --- .github/workflows/github_actions.yml | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index 873e4992f5..a7c305ec82 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -167,6 +167,7 @@ jobs: armci_network: MPI-PR nwchem_modules: "tinyqmpw python" fc: ifort + use_openmp: 2 - os: ubuntu-20.04 experimental: true mpi_impl: mpich @@ -180,6 +181,7 @@ jobs: armci_network: SOCKETS nwchem_modules: "tce" fc: ifort + use_openmp: 2 - os: ubuntu-22.04 experimental: true mpi_impl: mpich @@ -205,6 +207,7 @@ jobs: armci_network: MPI-PR nwchem_modules: "tinyqmpw python" fc: ifx + use_openmp: 2 - os: ubuntu-20.04 experimental: true mpi_impl: mpich @@ -217,6 +220,7 @@ jobs: armci_network: SOCKETS nwchem_modules: "tce" fc: ifx + use_openmp: 2 - os: ubuntu-20.04 experimental: true mpi_impl: openmpi From 9a3a6751d43ddf22819ddcaf892d6f10082d2f3b Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 30 Aug 2023 12:06:32 -0700 Subject: [PATCH 273/392] macos-13 & xcode 15 --- .github/workflows/github_actions.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index a7c305ec82..8e7d2bd13f 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -277,13 +277,13 @@ jobs: fc: gfortran-10 cc: gcc-10 use_libxc: 1 - - os: macos-11 + - os: macos-13 experimental: true mpi_impl: openmpi armci_network: MPI-PR nwchem_modules: "qmandpw qmd" - fc: gfortran-10 - cc: gcc-10 + fc: gfortran-12 + xcode_version: 15.0 - os: macos-12 experimental: true mpi_impl: openmpi From 8f3638e1dadc14db3c1d649c265faf8cf019568c Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Mon, 11 Sep 2023 06:54:56 +0000 Subject: [PATCH 274/392] Bump actions/checkout from 3 to 4 Bumps [actions/checkout](https://github.com/actions/checkout) from 3 to 4. - [Release notes](https://github.com/actions/checkout/releases) - [Changelog](https://github.com/actions/checkout/blob/main/CHANGELOG.md) - [Commits](https://github.com/actions/checkout/compare/v3...v4) --- updated-dependencies: - dependency-name: actions/checkout dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] --- .github/workflows/docker_actions.yml | 2 +- .github/workflows/github_actions.yml | 2 +- .github/workflows/github_actions_archs.yml | 2 +- .github/workflows/lint_python.yml | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/.github/workflows/docker_actions.yml b/.github/workflows/docker_actions.yml index 74ece4c8ca..f1a98896f9 100644 --- a/.github/workflows/docker_actions.yml +++ b/.github/workflows/docker_actions.yml @@ -23,7 +23,7 @@ jobs: timeout-minutes: 420 steps: - name: Checkout - uses: actions/checkout@v3 + uses: actions/checkout@v4 with: repository: 'nwchemgit/nwchem-dockerfiles' fetch-depth: 5 diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index 8e7d2bd13f..0b38e6f33e 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -358,7 +358,7 @@ jobs: continue-on-error: ${{ matrix.experimental }} steps: - name: Checkout code - uses: actions/checkout@v3 + uses: actions/checkout@v4 with: fetch-depth: 40 - name: Get Instruction diff --git a/.github/workflows/github_actions_archs.yml b/.github/workflows/github_actions_archs.yml index f5ea009b4e..0f4ae0c066 100644 --- a/.github/workflows/github_actions_archs.yml +++ b/.github/workflows/github_actions_archs.yml @@ -57,7 +57,7 @@ jobs: path: | ~/cache key: ${{ runner.os }}-${{ matrix.mpi_impl}}-${{ matrix.distro}}-${{ matrix.arch}}-nwchem-v009 - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 name: Checkout with: fetch-depth: 40 diff --git a/.github/workflows/lint_python.yml b/.github/workflows/lint_python.yml index 0310260ad1..4b00224e59 100644 --- a/.github/workflows/lint_python.yml +++ b/.github/workflows/lint_python.yml @@ -11,7 +11,7 @@ jobs: lint_python: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 - uses: actions/setup-python@v4 with: python-version: '3.11' From 8a21c237c90c58be7fd8225d4fc928e39594020c Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 22 Sep 2023 16:40:31 -0700 Subject: [PATCH 275/392] ducc dbg --- travis/compile_nwchem.sh | 3 +++ 1 file changed, 3 insertions(+) diff --git a/travis/compile_nwchem.sh b/travis/compile_nwchem.sh index 0b52fd1f16..73d675ee2e 100755 --- a/travis/compile_nwchem.sh +++ b/travis/compile_nwchem.sh @@ -20,6 +20,9 @@ if [[ "$NWCHEM_MODULES" == "tce" ]]; then export IPCCSD=1 fi cd $TRAVIS_BUILD_DIR/src +echo ===== log for ducc directory ===== + git log tce/ducc |head -40 +echo ================================== #FDOPT="-O0 -g" export MPICH_FC=$FC if [[ "$arch" == "aarch64" ]]; then From 4069b2789ecacf0a9c05b216dc60cd2d01e55532 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 22 Sep 2023 18:52:28 -0700 Subject: [PATCH 276/392] tweak checkout options --- .github/workflows/github_actions.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index 0b38e6f33e..7738ba1b93 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -360,7 +360,8 @@ jobs: - name: Checkout code uses: actions/checkout@v4 with: - fetch-depth: 40 + show-progress: + fetch-depth: 200 - name: Get Instruction id: get-simd run: | From 854d12e180717afc3548626b2f60ce565dae76de Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 21 Sep 2023 18:06:47 -0700 Subject: [PATCH 277/392] intel 2023.2.1 --- travis/build_env.sh | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/travis/build_env.sh b/travis/build_env.sh index 4616f9bb84..7c4db131c6 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -181,7 +181,18 @@ if [[ "$os" == "Linux" ]]; then sh ./"$hpc".sh -a -c -s --action install \ --components "$intel_components" \ --install-dir $IONEAPI_ROOT --eula accept + if [[ "$?" != 0 ]]; then + df -h + echo "hpc kit install failed: exit code " "${?}" + exit 1 + fi rm -f ./"$hpc".sh ./"$base".sh +#Critical updates for 2023.2 + wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/0d65c8d4-f245-4756-80c4-6712b43cf835/l_fortran-compiler_p_2023.2.1.8.sh + sh l_fortran-compiler_p_2023.2.1.8.sh -a -s --install-dir $IONEAPI_ROOT --eula accept + wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/ebf5d9aa-17a7-46a4-b5df-ace004227c0e/l_dpcpp-cpp-compiler_p_2023.2.1.8.sh + sh l_dpcpp-cpp-compiler_p_2023.2.1.8.sh -a -s --install-dir $IONEAPI_ROOT --eula accept + rm -f l_*comp*sh || true if [[ "$?" != 0 ]]; then echo "apt-get install failed: exit code " "${?}" exit 1 From 7978dcfd56dadf0e5669b67f80e5c108476a16b9 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 22 Sep 2023 19:45:08 -0700 Subject: [PATCH 278/392] removed icx 2023.2.1 install since runs out of space --- travis/build_env.sh | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 7c4db131c6..6af339af6c 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -190,13 +190,13 @@ if [[ "$os" == "Linux" ]]; then #Critical updates for 2023.2 wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/0d65c8d4-f245-4756-80c4-6712b43cf835/l_fortran-compiler_p_2023.2.1.8.sh sh l_fortran-compiler_p_2023.2.1.8.sh -a -s --install-dir $IONEAPI_ROOT --eula accept - wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/ebf5d9aa-17a7-46a4-b5df-ace004227c0e/l_dpcpp-cpp-compiler_p_2023.2.1.8.sh - sh l_dpcpp-cpp-compiler_p_2023.2.1.8.sh -a -s --install-dir $IONEAPI_ROOT --eula accept - rm -f l_*comp*sh || true +# wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/ebf5d9aa-17a7-46a4-b5df-ace004227c0e/l_dpcpp-cpp-compiler_p_2023.2.1.8.sh +# sh l_dpcpp-cpp-compiler_p_2023.2.1.8.sh -a -s --install-dir $IONEAPI_ROOT --eula accept if [[ "$?" != 0 ]]; then echo "apt-get install failed: exit code " "${?}" exit 1 fi + rm -f l_*comp*sh || true source "$IONEAPI_ROOT"/setvars.sh || true export I_MPI_F90="$FC" "$FC" -V ; if [[ $? != 0 ]]; then echo "Intel SW install failed"; exit 1; fi From ebc13e5b863673b94c5146ac60f57fd5a007bcea Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 22 Sep 2023 23:24:37 -0700 Subject: [PATCH 279/392] disabled removal steps and updates --- travis/build_env.sh | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 6af339af6c..931a498d01 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -170,8 +170,8 @@ if [[ "$os" == "Linux" ]]; then 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 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 $IONEAPI_ROOT --eula accept intel_components="intel.oneapi.lin.ifort-compiler:intel.oneapi.lin.dpcpp-cpp-compiler-pro" @@ -188,8 +188,8 @@ if [[ "$os" == "Linux" ]]; then fi rm -f ./"$hpc".sh ./"$base".sh #Critical updates for 2023.2 - wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/0d65c8d4-f245-4756-80c4-6712b43cf835/l_fortran-compiler_p_2023.2.1.8.sh - sh l_fortran-compiler_p_2023.2.1.8.sh -a -s --install-dir $IONEAPI_ROOT --eula accept +# wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/0d65c8d4-f245-4756-80c4-6712b43cf835/l_fortran-compiler_p_2023.2.1.8.sh +# sh l_fortran-compiler_p_2023.2.1.8.sh -a -c -s --action install --install-dir $IONEAPI_ROOT --components intel.oneapi.lin.ifort-compiler --eula accept # wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/ebf5d9aa-17a7-46a4-b5df-ace004227c0e/l_dpcpp-cpp-compiler_p_2023.2.1.8.sh # sh l_dpcpp-cpp-compiler_p_2023.2.1.8.sh -a -s --install-dir $IONEAPI_ROOT --eula accept if [[ "$?" != 0 ]]; then From 4f49671d9f27a0742c012e7b14c8e1634d5cc8ec Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 4 Aug 2023 18:18:50 -0700 Subject: [PATCH 280/392] do not redefine FOPT for Intel compilers --- travis/compile_nwchem.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/travis/compile_nwchem.sh b/travis/compile_nwchem.sh index 73d675ee2e..0b0f22316e 100755 --- a/travis/compile_nwchem.sh +++ b/travis/compile_nwchem.sh @@ -43,7 +43,7 @@ if [[ "$arch" == "aarch64" ]]; then fi else if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]] ; then - FOPT=-O2 +# FOPT=-O2 if [[ -z "$BUILD_OPENBLAS" ]] ; then if [[ "$os" == "Darwin" ]]; then export BLASOPT="-L$MKLROOT -Wl,-rpath,${MKLROOT}/lib -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl -L`gfortran -print-file-name=libquadmath.0.dylib|sed -e s'/libquadmath.0.dylib//'` " From 7fb20cdb17d83116803661c7ede4e66d6951e732 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 9 Aug 2023 18:13:27 -0700 Subject: [PATCH 281/392] modifications as result of previous commit 11a9f81752203903ac41fb8ec3e82337859e7f06 --- .../ch3f_notrans_cosmo/ch3f_notrans_cosmo.out | 525 ++++++------- .../ch3f_trans_cosmo/ch3f_trans_cosmo.out | 742 +++++++++--------- QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw | 9 +- QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out | 673 ++++++++-------- QA/tests/cosmo_h2o/cosmo_h2o.out | 421 +++++----- QA/tests/cosmo_params/cosmo_params.nw | 8 +- 6 files changed, 1184 insertions(+), 1194 deletions(-) diff --git a/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out b/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out index 9f40eb33e4..7bcd5e7fab 100644 --- a/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out +++ b/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out @@ -1,5 +1,4 @@ - argument 1 = /Users/edo/nwchem/nwchem/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw - NWChem w/ OpenMP: maximum threads = 1 + argument 1 = /data/edo/nwchem/nwchemgit//QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw @@ -46,7 +45,7 @@ task dft property - Northwest Computational Chemistry Package (NWChem) 7.0.1 + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- @@ -79,17 +78,17 @@ task dft property Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Sat Oct 22 17:54:12 2022 + hostname = durian + program = /data/edo/nwchem/nwchemgit//bin/LINUX64/nwchem + date = Wed Aug 9 16:08:16 2023 - compiled = Sat_Oct_22_17:54:05_2022 - source = /Users/edo/nwchem/nwchem - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-4191-g39d87d64de + compiled = Wed_Aug_09_15:56:44_2023 + source = /data/edo/nwchem/nwchemgit/ + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-607-gcbfe8f42cb ga revision = 5.8.0 use scalapack = T - input = /Users/edo/nwchem/nwchem/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw + input = /data/edo/nwchem/nwchemgit//QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw prefix = ch3f_notrans_cosmo_dat. data base = ./ch3f_notrans_cosmo_dat.db status = startup @@ -101,10 +100,10 @@ task dft property Memory information ------------------ - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -320,19 +319,19 @@ task dft property h 6-311G 3 3 3s + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 + solvname_short: unkn + solvname_long: unknown + dielec: 78.0000 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 + dielectric constant -eps- = 78.00 + screen = (eps-1)/(eps ) = 0.98718 surface charge correction = lagrangian solvent accessible surface @@ -458,187 +457,187 @@ task dft property LUMO = 0.112239 WARNING: movecs_in_org=atomic not equal to movecs_in=./ch3f_notrans_cosmo_dat.movecs - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 Grid_pts file = ./ch3f_notrans_cosmo_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 24 Max. recs in file = 337750284 + Max. records in memory = 24 Max. recs in file = 515876 - Grid integrated density: 17.999998193171 + Grid integrated density: 17.999997563682 Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 54 + Heap Space remaining (MW): 25.92 25917084 Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -139.7045926763 -1.77D+02 1.78D-02 5.05D-01 0.4 - Grid integrated density: 17.999998115194 + d= 0,ls=0.0,diis 1 -139.7045923945 -1.77D+02 1.78D-02 5.05D-01 0.5 + Grid integrated density: 17.999997611128 Requested integration accuracy: 0.10E-06 - d= 0,ls=0.0,diis 2 -139.6932239303 1.14D-02 1.02D-02 6.68D-01 0.5 - d= 0,ls=0.0,diis 3 -139.7494357159 -5.62D-02 1.59D-03 3.42D-02 0.7 - d= 0,ls=0.0,diis 4 -139.7513770007 -1.94D-03 6.05D-04 1.59D-03 0.9 - d= 0,ls=0.0,diis 5 -139.7515473793 -1.70D-04 1.23D-04 7.02D-05 1.1 + d= 0,ls=0.0,diis 2 -139.6932236098 1.14D-02 1.02D-02 6.68D-01 0.7 + d= 0,ls=0.0,diis 3 -139.7494357241 -5.62D-02 1.59D-03 3.42D-02 0.9 + d= 0,ls=0.0,diis 4 -139.7513769991 -1.94D-03 6.05D-04 1.59D-03 1.1 + d= 0,ls=0.0,diis 5 -139.7515473794 -1.70D-04 1.23D-04 7.02D-05 1.3 Resetting Diis - d= 0,ls=0.0,diis 6 -139.7515542170 -6.84D-06 5.14D-06 8.52D-08 1.3 - d= 0,ls=0.0,diis 7 -139.7515542263 -9.24D-09 3.96D-07 1.74D-10 1.5 + d= 0,ls=0.0,diis 6 -139.7515542172 -6.84D-06 5.14D-06 8.51D-08 1.5 + d= 0,ls=0.0,diis 7 -139.7515542264 -9.24D-09 3.96D-07 1.74D-10 1.7 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 30 + Heap Space remaining (MW): 25.92 25916724 Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -139.7565959292 -5.04D-03 2.68D-03 2.05D-03 1.7 - d= 0,ls=0.0,diis 2 -139.7571550088 -5.59D-04 5.03D-04 1.62D-03 1.9 - d= 0,ls=0.0,diis 3 -139.7572609621 -1.06D-04 1.57D-04 2.38D-04 2.1 - d= 0,ls=0.0,diis 4 -139.7572753085 -1.43D-05 4.60D-05 4.98D-06 2.3 - d= 0,ls=0.0,diis 5 -139.7572757251 -4.17D-07 1.58D-05 1.67D-06 2.5 - d= 0,ls=0.0,diis 6 -139.7572759214 -1.96D-07 6.93D-07 1.24D-09 2.7 - d= 0,ls=0.0,diis 7 -139.7572759216 -1.66D-10 4.96D-08 5.04D-12 2.9 + d= 0,ls=0.0,diis 1 -139.7565955952 -5.04D-03 2.68D-03 2.05D-03 1.9 + d= 0,ls=0.0,diis 2 -139.7571545928 -5.59D-04 5.03D-04 1.62D-03 2.1 + d= 0,ls=0.0,diis 3 -139.7572605342 -1.06D-04 1.56D-04 2.38D-04 2.3 + d= 0,ls=0.0,diis 4 -139.7572748785 -1.43D-05 4.60D-05 4.97D-06 2.5 + d= 0,ls=0.0,diis 5 -139.7572752950 -4.17D-07 1.58D-05 1.67D-06 2.7 + d= 0,ls=0.0,diis 6 -139.7572754914 -1.96D-07 6.93D-07 1.24D-09 2.9 + d= 0,ls=0.0,diis 7 -139.7572754916 -1.66D-10 4.96D-08 5.04D-12 3.1 - Total DFT energy = -139.757275921600 - One electron energy = -266.795165564458 - Coulomb energy = 106.566272292473 - Exchange-Corr. energy = -17.043383454389 + Total DFT energy = -139.757275491551 + One electron energy = -266.795150021444 + Coulomb energy = 106.566264315159 + Exchange-Corr. energy = -17.043382970295 Nuclear repulsion energy = 37.417402594906 - COSMO energy = 0.097598209869 + COSMO energy = 0.097590590123 - Numeric. integr. density = 18.000000076656 + Numeric. integr. density = 18.000000076830 - Total iterative time = 2.7s + Total iterative time = 3.0s COSMO solvation results ----------------------- - gas phase energy = -139.751554226274 - sol phase energy = -139.757275921600 - (electrostatic) solvation energy = 0.005721695325 ( 3.59 kcal/mol) + gas phase energy = -139.751554226393 + sol phase energy = -139.757275491551 + (electrostatic) solvation energy = 0.005721265158 ( 3.59 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.464865D+01 - MO Center= -1.5D-08, -5.8D-14, 1.4D+00, r^2= 1.2D-02 + MO Center= -1.5D-08, -6.8D-14, 1.4D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.547666 2 F s 15 0.471991 2 F s Vector 2 Occ=2.000000D+00 E=-1.023419D+01 - MO Center= -1.4D-07, 2.5D-15, 1.8D-04, r^2= 2.8D-02 + MO Center= -1.4D-07, 3.9D-14, 1.8D-04, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.562836 1 C s 2 0.464022 1 C s - Vector 3 Occ=2.000000D+00 E=-1.197581D+00 - MO Center= -7.6D-06, -2.8D-11, 1.2D+00, r^2= 4.2D-01 + Vector 3 Occ=2.000000D+00 E=-1.197580D+00 + MO Center= -7.6D-06, -2.4D-11, 1.2D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.575399 2 F s 23 0.461267 2 F s - 15 -0.194599 2 F s 6 0.139422 1 C s + 15 -0.194598 2 F s 6 0.139423 1 C s 14 -0.120328 2 F s 22 -0.079938 2 F pz 9 0.065770 1 C pz 2 -0.052891 1 C s - 26 -0.050586 2 F pz 5 0.046534 1 C pz + 26 -0.050587 2 F pz 5 0.046534 1 C pz - Vector 4 Occ=2.000000D+00 E=-7.014048D-01 - MO Center= -2.6D-04, 2.8D-10, 1.2D-01, r^2= 1.3D+00 + Vector 4 Occ=2.000000D+00 E=-7.014053D-01 + MO Center= -2.6D-04, 3.3D-10, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.466556 1 C s 10 0.310669 1 C s - 23 -0.221185 2 F s 19 -0.191486 2 F s - 2 -0.166925 1 C s 22 -0.129167 2 F pz - 1 -0.104746 1 C s 18 -0.091249 2 F pz + 23 -0.221184 2 F s 19 -0.191487 2 F s + 2 -0.166925 1 C s 22 -0.129166 2 F pz + 1 -0.104746 1 C s 18 -0.091248 2 F pz 30 0.090863 4 H s 33 0.090863 5 H s - Vector 5 Occ=2.000000D+00 E=-4.860609D-01 - MO Center= -1.5D-02, -6.1D-09, 8.7D-01, r^2= 1.3D+00 + Vector 5 Occ=2.000000D+00 E=-4.860605D-01 + MO Center= -1.5D-02, -8.1D-09, 8.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.355216 2 F pz 26 0.327974 2 F pz + 22 0.355216 2 F pz 26 0.327973 2 F pz 18 0.248958 2 F pz 9 -0.244002 1 C pz - 5 -0.155821 1 C pz 10 0.130300 1 C s - 23 0.116947 2 F s 19 0.110442 2 F s - 13 -0.060782 1 C pz 30 0.058466 4 H s + 5 -0.155821 1 C pz 10 0.130297 1 C s + 23 0.116949 2 F s 19 0.110444 2 F s + 13 -0.060783 1 C pz 30 0.058467 4 H s - Vector 6 Occ=2.000000D+00 E=-4.851368D-01 - MO Center= 1.2D-01, -2.2D-07, 5.0D-01, r^2= 1.4D+00 + Vector 6 Occ=2.000000D+00 E=-4.851369D-01 + MO Center= 1.2D-01, -1.0D-07, 5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.274220 2 F px 7 0.265890 1 C px - 24 0.246246 2 F px 16 0.193093 2 F px + 20 0.274217 2 F px 7 0.265891 1 C px + 24 0.246243 2 F px 16 0.193092 2 F px 11 0.172357 1 C px 3 0.168290 1 C px - 28 0.131098 3 H s 27 0.124646 3 H s - 31 -0.062322 4 H s 34 -0.062323 5 H s + 28 0.131100 3 H s 27 0.124648 3 H s + 31 -0.062322 4 H s 34 -0.062322 5 H s - Vector 7 Occ=2.000000D+00 E=-4.851174D-01 - MO Center= -1.1D-01, 2.3D-07, 5.0D-01, r^2= 1.4D+00 + Vector 7 Occ=2.000000D+00 E=-4.851175D-01 + MO Center= -1.1D-01, 1.1D-07, 5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.274470 2 F py 8 0.266089 1 C py - 25 0.246521 2 F py 17 0.193277 2 F py - 12 0.172362 1 C py 4 0.168426 1 C py - 31 0.111798 4 H s 34 -0.111798 5 H s + 21 0.274468 2 F py 8 0.266090 1 C py + 25 0.246519 2 F py 17 0.193276 2 F py + 12 0.172362 1 C py 4 0.168427 1 C py + 31 0.111799 4 H s 34 -0.111799 5 H s 30 0.106100 4 H s 33 -0.106100 5 H s Vector 8 Occ=2.000000D+00 E=-3.450884D-01 - MO Center= 1.3D-01, 6.5D-08, 6.9D-01, r^2= 1.5D+00 + MO Center= 1.3D-01, -4.4D-09, 6.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.379492 2 F px 20 0.355241 2 F px - 16 0.256951 2 F px 28 -0.223986 3 H s - 7 -0.205356 1 C px 3 -0.135559 1 C px - 27 -0.129996 3 H s 31 0.111938 4 H s - 34 0.111938 5 H s 29 -0.095867 3 H s + 24 0.379493 2 F px 20 0.355243 2 F px + 16 0.256952 2 F px 28 -0.223986 3 H s + 7 -0.205354 1 C px 3 -0.135557 1 C px + 27 -0.129995 3 H s 31 0.111938 4 H s + 34 0.111938 5 H s 29 -0.095868 3 H s - Vector 9 Occ=2.000000D+00 E=-3.450756D-01 - MO Center= -1.3D-01, -6.5D-08, 6.9D-01, r^2= 1.5D+00 + Vector 9 Occ=2.000000D+00 E=-3.450755D-01 + MO Center= -1.3D-01, 4.1D-09, 6.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.379413 2 F py 21 0.355209 2 F py - 17 0.256921 2 F py 8 -0.205415 1 C py - 31 -0.194059 4 H s 34 0.194059 5 H s - 4 -0.135603 1 C py 30 -0.112591 4 H s - 33 0.112591 5 H s 32 -0.083035 4 H s + 25 0.379414 2 F py 21 0.355211 2 F py + 17 0.256922 2 F py 8 -0.205413 1 C py + 31 -0.194058 4 H s 34 0.194058 5 H s + 4 -0.135602 1 C py 30 -0.112590 4 H s + 33 0.112590 5 H s 32 -0.083036 4 H s - Vector 10 Occ=0.000000D+00 E= 6.108267D-02 - MO Center= 7.4D-05, -1.2D-10, -3.8D-01, r^2= 4.7D+00 + Vector 10 Occ=0.000000D+00 E= 6.108169D-02 + MO Center= 7.4D-05, -1.7D-10, -3.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.817714 1 C s 29 -0.912574 3 H s - 32 -0.912502 4 H s 35 -0.912502 5 H s - 13 -0.504392 1 C pz 6 0.183342 1 C s - 23 0.142030 2 F s 9 -0.112033 1 C pz - 5 -0.088694 1 C pz 2 -0.083357 1 C s + 10 1.817724 1 C s 29 -0.912576 3 H s + 32 -0.912504 4 H s 35 -0.912504 5 H s + 13 -0.504381 1 C pz 6 0.183343 1 C s + 23 0.142022 2 F s 9 -0.112031 1 C pz + 5 -0.088693 1 C pz 2 -0.083358 1 C s - Vector 11 Occ=0.000000D+00 E= 1.007993D-01 - MO Center= -2.5D-03, 4.7D-10, 3.9D-02, r^2= 2.3D+00 + Vector 11 Occ=0.000000D+00 E= 1.007988D-01 + MO Center= -2.5D-03, 5.3D-10, 3.9D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.058374 1 C pz 23 -0.826502 2 F s - 10 0.816795 1 C s 26 0.498687 2 F pz - 9 0.274827 1 C pz 22 0.211809 2 F pz - 6 0.194611 1 C s 32 -0.171309 4 H s - 35 -0.171309 5 H s 19 -0.169911 2 F s + 13 1.058380 1 C pz 23 -0.826503 2 F s + 10 0.816775 1 C s 26 0.498686 2 F pz + 9 0.274826 1 C pz 22 0.211810 2 F pz + 6 0.194610 1 C s 32 -0.171301 4 H s + 35 -0.171301 5 H s 19 -0.169911 2 F s - Vector 12 Occ=0.000000D+00 E= 1.198896D-01 - MO Center= 7.3D-01, 4.8D-08, -4.8D-01, r^2= 4.3D+00 + Vector 12 Occ=0.000000D+00 E= 1.198885D-01 + MO Center= 7.3D-01, -1.9D-08, -4.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.984227 3 H s 11 -1.078202 1 C px - 32 -0.991189 4 H s 35 -0.991188 5 H s + 29 1.984227 3 H s 11 -1.078203 1 C px + 32 -0.991189 4 H s 35 -0.991189 5 H s 7 -0.254555 1 C px 3 -0.176502 1 C px - 24 0.104519 2 F px 28 0.060313 3 H s + 24 0.104520 2 F px 28 0.060313 3 H s 27 0.032287 3 H s 31 -0.030694 4 H s - Vector 13 Occ=0.000000D+00 E= 1.199030D-01 - MO Center= -7.3D-01, -4.8D-08, -4.8D-01, r^2= 4.3D+00 + Vector 13 Occ=0.000000D+00 E= 1.199019D-01 + MO Center= -7.3D-01, 1.9D-08, -4.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.718375 4 H s 35 -1.718375 5 H s @@ -647,168 +646,168 @@ task dft property 31 0.053453 4 H s 34 -0.053453 5 H s 30 0.027960 4 H s 33 -0.027960 5 H s - Vector 14 Occ=0.000000D+00 E= 3.127031D-01 - MO Center= 2.2D-01, 5.8D-08, 4.1D-03, r^2= 2.9D+00 + Vector 14 Occ=0.000000D+00 E= 3.127024D-01 + MO Center= 2.2D-01, 4.4D-08, 4.1D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.586482 1 C py 31 -1.134222 4 H s - 34 1.134222 5 H s 25 -0.269674 2 F py - 32 0.178241 4 H s 35 -0.178241 5 H s + 12 1.586481 1 C py 31 -1.134222 4 H s + 34 1.134222 5 H s 25 -0.269675 2 F py + 32 0.178242 4 H s 35 -0.178242 5 H s 21 -0.103190 2 F py 17 -0.083435 2 F py 30 -0.076607 4 H s 33 0.076607 5 H s - Vector 15 Occ=0.000000D+00 E= 3.128081D-01 - MO Center= -2.2D-01, -5.8D-08, 4.1D-03, r^2= 2.9D+00 + Vector 15 Occ=0.000000D+00 E= 3.128075D-01 + MO Center= -2.2D-01, -4.4D-08, 4.1D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.587171 1 C px 28 -1.310295 3 H s + 11 1.587170 1 C px 28 -1.310295 3 H s 31 0.654678 4 H s 34 0.654677 5 H s - 24 -0.269727 2 F px 29 0.205037 3 H s - 20 -0.103218 2 F px 32 -0.101840 4 H s - 35 -0.101840 5 H s 27 -0.088588 3 H s + 24 -0.269728 2 F px 29 0.205038 3 H s + 20 -0.103218 2 F px 32 -0.101841 4 H s + 35 -0.101841 5 H s 27 -0.088588 3 H s - Vector 16 Occ=0.000000D+00 E= 4.317586D-01 - MO Center= 1.6D-04, -1.4D-10, -1.3D-02, r^2= 2.0D+00 + Vector 16 Occ=0.000000D+00 E= 4.317580D-01 + MO Center= 1.6D-04, -9.4D-11, -1.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.222318 1 C pz 9 -0.792217 1 C pz - 6 -0.517597 1 C s 28 0.408550 3 H s - 31 0.407654 4 H s 34 0.407654 5 H s - 10 -0.372485 1 C s 23 -0.310907 2 F s - 5 -0.270173 1 C pz 22 -0.235416 2 F pz + 13 1.222316 1 C pz 9 -0.792215 1 C pz + 6 -0.517597 1 C s 28 0.408558 3 H s + 31 0.407663 4 H s 34 0.407663 5 H s + 10 -0.372506 1 C s 23 -0.310903 2 F s + 5 -0.270172 1 C pz 22 -0.235416 2 F pz - Vector 17 Occ=0.000000D+00 E= 4.830781D-01 - MO Center= -6.7D-04, 1.4D-10, -1.3D-01, r^2= 2.5D+00 + Vector 17 Occ=0.000000D+00 E= 4.830773D-01 + MO Center= -6.7D-04, 2.1D-10, -1.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.804733 1 C s 28 -1.165242 3 H s - 31 -1.166530 4 H s 34 -1.166530 5 H s - 9 -0.468930 1 C pz 23 -0.439381 2 F s - 29 0.257989 3 H s 32 0.256872 4 H s - 35 0.256872 5 H s 6 0.205997 1 C s + 10 1.804727 1 C s 28 -1.165239 3 H s + 31 -1.166527 4 H s 34 -1.166527 5 H s + 9 -0.468935 1 C pz 23 -0.439385 2 F s + 29 0.257990 3 H s 32 0.256873 4 H s + 35 0.256873 5 H s 6 0.205995 1 C s - Vector 18 Occ=0.000000D+00 E= 5.647602D-01 - MO Center= 2.6D-01, -2.0D-07, -2.2D-01, r^2= 3.0D+00 + Vector 18 Occ=0.000000D+00 E= 5.647594D-01 + MO Center= 2.6D-01, -3.9D-08, -2.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.935848 3 H s 11 1.919329 1 C px - 7 -1.044995 1 C px 32 0.968113 4 H s - 35 0.968115 5 H s 28 0.529528 3 H s - 3 -0.273424 1 C px 31 -0.265515 4 H s + 29 -1.935847 3 H s 11 1.919330 1 C px + 7 -1.044995 1 C px 32 0.968114 4 H s + 35 0.968114 5 H s 28 0.529527 3 H s + 3 -0.273424 1 C px 31 -0.265514 4 H s 34 -0.265515 5 H s 24 -0.131201 2 F px - Vector 19 Occ=0.000000D+00 E= 5.647784D-01 - MO Center= -2.6D-01, 2.0D-07, -2.2D-01, r^2= 3.0D+00 + Vector 19 Occ=0.000000D+00 E= 5.647776D-01 + MO Center= -2.6D-01, 4.0D-08, -2.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.918661 1 C py 32 -1.676685 4 H s + 12 1.918662 1 C py 32 -1.676684 4 H s 35 1.676684 5 H s 8 -1.045075 1 C py 31 0.459458 4 H s 34 -0.459458 5 H s 4 -0.273443 1 C py 25 -0.131145 2 F py 30 0.077369 4 H s 33 -0.077369 5 H s - Vector 20 Occ=0.000000D+00 E= 7.234194D-01 + Vector 20 Occ=0.000000D+00 E= 7.234186D-01 MO Center= -1.4D-04, -1.9D-10, -3.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.057188 1 C s 6 -2.051134 1 C s + 10 5.057190 1 C s 6 -2.051135 1 C s 29 -0.940578 3 H s 32 -0.941319 4 H s - 35 -0.941319 5 H s 13 -0.580238 1 C pz - 23 -0.492107 2 F s 26 0.459285 2 F pz + 35 -0.941319 5 H s 13 -0.580236 1 C pz + 23 -0.492109 2 F s 26 0.459284 2 F pz 28 -0.445981 3 H s 31 -0.445983 4 H s - Vector 21 Occ=0.000000D+00 E= 1.005740D+00 - MO Center= 6.0D-05, -1.4D-10, 1.8D+00, r^2= 9.5D-01 + Vector 21 Occ=0.000000D+00 E= 1.005742D+00 + MO Center= 6.0D-05, 1.4D-10, 1.8D+00, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.344428 2 F pz 22 -0.724304 2 F pz - 6 0.604167 1 C s 19 -0.422736 2 F s - 9 0.399807 1 C pz 10 -0.315864 1 C s - 23 0.282185 2 F s 18 -0.216806 2 F pz + 26 1.344429 2 F pz 22 -0.724304 2 F pz + 6 0.604165 1 C s 19 -0.422736 2 F s + 9 0.399807 1 C pz 10 -0.315855 1 C s + 23 0.282184 2 F s 18 -0.216806 2 F pz 13 -0.092689 1 C pz 15 0.075882 2 F s - Vector 22 Occ=0.000000D+00 E= 1.041230D+00 - MO Center= 4.1D-02, -8.6D-08, 1.4D+00, r^2= 1.4D+00 + Vector 22 Occ=0.000000D+00 E= 1.041231D+00 + MO Center= 4.1D-02, 5.8D-08, 1.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.338571 2 F py 21 -0.784729 2 F py - 12 -0.757749 1 C py 31 0.296937 4 H s + 25 1.338571 2 F py 21 -0.784728 2 F py + 12 -0.757748 1 C py 31 0.296936 4 H s 34 -0.296936 5 H s 17 -0.260529 2 F py - 32 0.120483 4 H s 35 -0.120482 5 H s + 32 0.120482 4 H s 35 -0.120482 5 H s 8 -0.060714 1 C py - Vector 23 Occ=0.000000D+00 E= 1.041251D+00 - MO Center= -4.1D-02, 8.6D-08, 1.4D+00, r^2= 1.4D+00 + Vector 23 Occ=0.000000D+00 E= 1.041252D+00 + MO Center= -4.1D-02, -5.8D-08, 1.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.338634 2 F px 20 -0.784730 2 F px - 11 -0.758131 1 C px 28 0.342820 3 H s - 16 -0.260525 2 F px 31 -0.171639 4 H s - 34 -0.171640 5 H s 29 0.139248 3 H s - 32 -0.069751 4 H s 35 -0.069751 5 H s + 11 -0.758129 1 C px 28 0.342820 3 H s + 16 -0.260525 2 F px 31 -0.171640 4 H s + 34 -0.171639 5 H s 29 0.139247 3 H s + 32 -0.069751 4 H s 35 -0.069750 5 H s Vector 24 Occ=0.000000D+00 E= 1.693453D+00 - MO Center= -8.9D-05, 2.8D-10, 9.9D-01, r^2= 1.3D+00 + MO Center= -8.9D-05, 2.9D-10, 9.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -3.003305 2 F s 10 2.737450 1 C s + 23 -3.003304 2 F s 10 2.737448 1 C s 19 1.780070 2 F s 26 1.352657 2 F pz 9 0.658053 1 C pz 13 0.484211 1 C pz - 28 -0.464379 3 H s 31 -0.464733 4 H s - 34 -0.464733 5 H s 22 -0.291186 2 F pz + 28 -0.464379 3 H s 31 -0.464732 4 H s + 34 -0.464732 5 H s 22 -0.291186 2 F pz - Vector 25 Occ=0.000000D+00 E= 2.188915D+00 - MO Center= -7.0D-04, -6.4D-09, -3.3D-01, r^2= 2.1D+00 + Vector 25 Occ=0.000000D+00 E= 2.188914D+00 + MO Center= -7.0D-04, -1.7D-09, -3.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.460541 3 H s 31 1.462060 4 H s 34 1.462060 5 H s 10 -1.301306 1 C s 27 -0.867154 3 H s 30 -0.867984 4 H s 33 -0.867984 5 H s 23 0.466855 2 F s - 9 0.386457 1 C pz 5 -0.329080 1 C pz + 9 0.386456 1 C pz 5 -0.329080 1 C pz - Vector 26 Occ=0.000000D+00 E= 2.205885D+00 - MO Center= 5.2D-01, 8.2D-07, -3.6D-01, r^2= 1.8D+00 + Vector 26 Occ=0.000000D+00 E= 2.205884D+00 + MO Center= 5.2D-01, 4.6D-06, -3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.772131 3 H s 27 -1.158101 3 H s - 29 -0.977069 3 H s 31 -0.885128 4 H s - 34 -0.885126 5 H s 7 -0.703172 1 C px - 30 0.578404 4 H s 33 0.578403 5 H s - 3 0.494624 1 C px 32 0.488199 4 H s + 29 -0.977069 3 H s 31 -0.885134 4 H s + 34 -0.885120 5 H s 7 -0.703172 1 C px + 30 0.578408 4 H s 33 0.578399 5 H s + 3 0.494623 1 C px 32 0.488202 4 H s - Vector 27 Occ=0.000000D+00 E= 2.205898D+00 - MO Center= -5.2D-01, -8.1D-07, -3.6D-01, r^2= 1.8D+00 + Vector 27 Occ=0.000000D+00 E= 2.205897D+00 + MO Center= -5.2D-01, -4.6D-06, -3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.534285 4 H s 34 -1.534286 5 H s - 30 -1.002677 4 H s 33 1.002678 5 H s - 32 -0.846118 4 H s 35 0.846119 5 H s + 31 1.534282 4 H s 34 -1.534290 5 H s + 30 -1.002675 4 H s 33 1.002680 5 H s + 32 -0.846117 4 H s 35 0.846121 5 H s 8 -0.702818 1 C py 4 0.494408 1 C py 12 0.115219 1 C py 25 0.053690 2 F py Vector 28 Occ=0.000000D+00 E= 2.778984D+00 - MO Center= 1.3D-05, -1.1D-11, -1.1D-01, r^2= 8.4D-01 + MO Center= 1.3D-05, -3.7D-11, -1.1D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.664111 1 C pz 5 -1.306829 1 C pz 10 1.068058 1 C s 13 -0.710250 1 C pz - 28 -0.426607 3 H s 31 -0.426690 4 H s - 34 -0.426690 5 H s 26 0.295208 2 F pz + 28 -0.426607 3 H s 31 -0.426689 4 H s + 34 -0.426689 5 H s 26 0.295208 2 F pz 27 0.285327 3 H s 30 0.285401 4 H s - Vector 29 Occ=0.000000D+00 E= 2.839981D+00 - MO Center= 1.5D-02, 4.0D-09, 5.5D-03, r^2= 9.2D-01 + Vector 29 Occ=0.000000D+00 E= 2.839980D+00 + MO Center= 1.5D-02, 8.0D-09, 5.5D-03, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.598799 1 C py 4 -1.258823 1 C py + 8 1.598800 1 C py 4 -1.258823 1 C py 12 -1.100500 1 C py 30 -0.532155 4 H s 33 0.532155 5 H s 31 0.417514 4 H s 34 -0.417514 5 H s 32 0.365186 4 H s 35 -0.365187 5 H s 25 0.046693 2 F py - Vector 30 Occ=0.000000D+00 E= 2.840091D+00 - MO Center= -1.5D-02, -4.0D-09, 5.5D-03, r^2= 9.2D-01 + Vector 30 Occ=0.000000D+00 E= 2.840090D+00 + MO Center= -1.5D-02, -7.9D-09, 5.5D-03, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.598604 1 C px 3 -1.258742 1 C px @@ -817,8 +816,8 @@ task dft property 30 0.307393 4 H s 33 0.307393 5 H s 31 -0.241258 4 H s 34 -0.241258 5 H s - Vector 31 Occ=0.000000D+00 E= 6.083967D+00 - MO Center= 2.5D-03, 1.7D-08, 1.4D+00, r^2= 3.6D-01 + Vector 31 Occ=0.000000D+00 E= 6.083968D+00 + MO Center= 2.5D-03, 1.5D-08, 1.4D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.412950 2 F py 17 -1.250989 2 F py @@ -828,7 +827,7 @@ task dft property 35 0.064276 5 H s 4 0.050624 1 C py Vector 32 Occ=0.000000D+00 E= 6.083979D+00 - MO Center= -2.5D-03, -1.7D-08, 1.4D+00, r^2= 3.6D-01 + MO Center= -2.5D-03, -1.5D-08, 1.4D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.412956 2 F px 16 -1.250990 2 F px @@ -837,18 +836,18 @@ task dft property 7 -0.071232 1 C px 3 0.050625 1 C px 31 0.045466 4 H s 34 0.045465 5 H s - Vector 33 Occ=0.000000D+00 E= 6.098766D+00 - MO Center= 7.1D-06, -2.1D-10, 1.4D+00, r^2= 3.7D-01 + Vector 33 Occ=0.000000D+00 E= 6.098767D+00 + MO Center= 7.1D-06, -1.9D-10, 1.4D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.446190 2 F pz 18 -1.256683 2 F pz - 26 -0.715049 2 F pz 23 0.341312 2 F s + 26 -0.715050 2 F pz 23 0.341312 2 F s 10 -0.319372 1 C s 13 -0.179034 1 C pz 19 -0.158131 2 F s 9 0.085666 1 C pz 5 -0.075731 1 C pz 29 0.029677 3 H s Vector 34 Occ=0.000000D+00 E= 2.331008D+01 - MO Center= -3.2D-06, 9.3D-15, -1.3D-03, r^2= 9.6D-02 + MO Center= -3.2D-06, -1.3D-14, -1.3D-03, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -2.173141 1 C s 1 2.026011 1 C s @@ -858,7 +857,7 @@ task dft property 26 0.028720 2 F pz Vector 35 Occ=0.000000D+00 E= 6.671984D+01 - MO Center= -2.0D-07, -1.4D-12, 1.4D+00, r^2= 2.7D-02 + MO Center= -2.0D-07, -2.5D-12, 1.4D+00, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.394457 2 F s 14 2.325824 2 F s @@ -887,37 +886,39 @@ task dft property 1 1 0 0 -0.000057 -0.000028 -0.000028 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.989266 -11.263236 -11.263236 21.537207 + 1 0 0 1 -0.989256 -11.263231 -11.263231 21.537207 - 2 2 0 0 -8.698003 -7.179384 -7.179384 5.660765 + 2 2 0 0 -8.698009 -7.179387 -7.179387 5.660765 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 -0.000573 -0.000287 -0.000287 0.000000 - 2 0 2 0 -8.698093 -7.177686 -7.177686 5.657280 + 2 0 2 0 -8.698099 -7.177690 -7.177690 5.657280 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -11.629470 -37.207428 -37.207428 62.785385 + 2 0 0 2 -11.629453 -37.207419 -37.207419 62.785385 ----------------------------------------- Chemical Shielding Tensors (GIAO, in ppm) ----------------------------------------- + fock_xc: ctype 2 + fock_xc: ctype 4 NWChem CPHF Module ------------------ + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 + solvname_short: unkn + solvname_long: unknown + dielec: 78.0000 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 + dielectric constant -eps- = 78.00 + screen = (eps-1)/(eps ) = 0.98718 surface charge correction = lagrangian solvent accessible surface @@ -968,7 +969,8 @@ task dft property max iterations = 50 max subspace = 30 - SCF residual: 1.9902747986778284E-007 + fock_xcd3d: ctype 1 + SCF residual: 1.9901469360129075E-007 Iterative solution of linear equations @@ -982,9 +984,13 @@ Iterative solution of linear equations iter nsub residual time ---- ------ -------- --------- + fock_xc: ctype 2 1 3 2.19D-01 7.5 + fock_xc: ctype 2 2 6 5.88D-03 8.3 - 3 9 4.27D-04 9.1 + fock_xc: ctype 2 + 3 9 4.27D-04 9.2 + fock_xc: ctype 2 4 12 2.06D-05 10.0 Wrote CPHF data to ./ch3f_notrans_cosmo_dat.shieldcphf @@ -994,24 +1000,24 @@ Iterative solution of linear equations Diamagnetic 243.2752 -0.0000 -0.0052 -0.0000 243.2847 0.0000 - -0.0052 0.0000 258.4061 + -0.0052 0.0000 258.4060 Paramagnetic - -160.8022 0.0000 -0.0699 - 0.0000 -160.8083 -0.0000 + -160.8018 0.0000 -0.0699 + 0.0000 -160.8079 -0.0000 -0.0699 -0.0000 -68.7727 Total Shielding Tensor - 82.4730 0.0000 -0.0751 - 0.0000 82.4765 -0.0000 - -0.0751 -0.0000 189.6334 + 82.4734 0.0000 -0.0751 + 0.0000 82.4768 -0.0000 + -0.0751 -0.0000 189.6333 - isotropic = 118.1943 - anisotropy = 107.1588 + isotropic = 118.1945 + anisotropy = 107.1583 Principal Components and Axis System 1 2 3 - 189.6335 82.4765 82.4730 + 189.6334 82.4768 82.4733 1 -0.0007 0.0000 1.0000 2 -0.0000 1.0000 -0.0000 @@ -1021,29 +1027,29 @@ Iterative solution of linear equations Atom: 2 F Diamagnetic - 466.2167 0.0000 0.0057 - 0.0000 466.2155 0.0000 + 466.2166 0.0000 0.0057 + 0.0000 466.2154 0.0000 0.0057 0.0000 493.9763 Paramagnetic - 29.6249 -0.0000 -0.0872 - -0.0000 29.5427 0.0000 - -0.0872 0.0000 -75.8752 + 29.6241 -0.0000 -0.0872 + -0.0000 29.5420 -0.0000 + -0.0872 -0.0000 -75.8759 Total Shielding Tensor - 495.8416 -0.0000 -0.0815 - -0.0000 495.7583 0.0000 - -0.0815 0.0000 418.1011 + 495.8407 -0.0000 -0.0815 + -0.0000 495.7573 -0.0000 + -0.0815 -0.0000 418.1005 - isotropic = 469.9003 - anisotropy = 38.9120 + isotropic = 469.8995 + anisotropy = 38.9119 Principal Components and Axis System 1 2 3 - 495.8417 495.7583 418.1011 + 495.8408 495.7573 418.1004 1 1.0000 0.0000 0.0010 - 2 -0.0000 1.0000 -0.0000 + 2 -0.0000 1.0000 0.0000 3 -0.0010 -0.0000 1.0000 @@ -1057,11 +1063,11 @@ Iterative solution of linear equations Paramagnetic -7.2683 0.0000 3.3321 0.0000 2.3619 -0.0000 - 3.3321 -0.0000 2.8252 + 3.3321 -0.0000 2.8251 Total Shielding Tensor 28.1986 0.0000 -2.7693 - 0.0000 25.2535 -0.0000 + 0.0000 25.2536 -0.0000 -2.7693 -0.0000 31.5207 isotropic = 28.3243 @@ -1069,7 +1075,7 @@ Iterative solution of linear equations Principal Components and Axis System 1 2 3 - 33.0889 26.6304 25.2535 + 33.0889 26.6304 25.2536 1 -0.4928 0.8702 -0.0000 2 -0.0000 0.0000 1.0000 @@ -1085,11 +1091,11 @@ Iterative solution of linear equations Paramagnetic -0.0480 4.1748 -1.6674 - 4.1748 -4.8650 2.8884 + 4.1748 -4.8649 2.8884 -1.6674 2.8884 2.8191 Total Shielding Tensor - 25.9934 -1.2727 1.3835 + 25.9935 -1.2727 1.3835 -1.2727 27.4656 -2.3961 1.3835 -2.3961 31.5232 @@ -1098,7 +1104,7 @@ Iterative solution of linear equations Principal Components and Axis System 1 2 3 - 33.0890 26.6339 25.2593 + 33.0890 26.6340 25.2593 1 0.2462 -0.4345 0.8664 2 -0.4266 0.7541 0.4994 @@ -1114,11 +1120,11 @@ Iterative solution of linear equations Paramagnetic -0.0480 -4.1748 -1.6674 - -4.1748 -4.8650 -2.8884 + -4.1748 -4.8649 -2.8884 -1.6674 -2.8884 2.8191 Total Shielding Tensor - 25.9934 1.2727 1.3835 + 25.9935 1.2727 1.3835 1.2727 27.4656 2.3961 1.3835 2.3961 31.5232 @@ -1127,7 +1133,7 @@ Iterative solution of linear equations Principal Components and Axis System 1 2 3 - 33.0890 26.6339 25.2593 + 33.0890 26.6340 25.2593 1 0.2462 0.4345 0.8664 2 0.4266 0.7541 -0.4994 @@ -1136,7 +1142,7 @@ Iterative solution of linear equations - Task times cpu: 10.2s wall: 10.2s + Task times cpu: 10.3s wall: 10.3s NWChem Input Module @@ -1149,24 +1155,18 @@ Iterative solution of linear equations MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 77, address 0x13135a1b8: - type of elements: double precision - number of elements: 33554432 - address of client space: 0x13135a240 - index for client space: 41783789 - total number of bytes: 268435600 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 30 59 - current total bytes 268435600 0 - maximum total bytes 270816728 22511656 - maximum total K-bytes 270817 22512 - maximum total M-bytes 271 23 + current number of blocks 0 0 + maximum number of blocks 29 53 + current total bytes 0 0 + maximum total bytes 2381144 22511656 + maximum total K-bytes 2382 22512 + maximum total M-bytes 3 23 CITATION @@ -1222,7 +1222,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 10.3s wall: 10.3s - 1 freed nb_state ptr 0x613000005d00 - 0 freed nb_state ptr 0x613000005d00 - 2 freed nb_state ptr 0x613000005d00 + Total times cpu: 10.4s wall: 10.4s diff --git a/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.out b/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.out index c3c78421dc..96f61f34eb 100644 --- a/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.out +++ b/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.out @@ -1,5 +1,5 @@ - argument 1 = /home/edo/nwchem/nwchem.oct/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.nw - + argument 1 = /data/edo/nwchem/nwchemgit//QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.nw + ============================== echo of input deck ============================== @@ -42,26 +42,26 @@ task dft property - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -78,20 +78,20 @@ task dft property --------------- hostname = durian - program = /home/edo/nwchem/nwchem.oct/bin/LINUX64/nwchem - date = Fri Oct 14 11:55:46 2022 + program = /data/edo/nwchem/nwchemgit//bin/LINUX64/nwchem + date = Wed Aug 9 16:08:06 2023 - compiled = Fri_Oct_14_09:23:25_2022 - source = /home/edo/nwchem/nwchem.oct - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-2075-g1766b18b9d - ga revision = 5.8.1 + compiled = Wed_Aug_09_15:56:44_2023 + source = /data/edo/nwchem/nwchemgit/ + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-607-gcbfe8f42cb + ga revision = 5.8.0 use scalapack = T - input = /home/edo/nwchem/nwchem.oct/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.nw + input = /data/edo/nwchem/nwchemgit//QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.nw prefix = ch3f_trans_cosmo_dat. data base = ./ch3f_trans_cosmo_dat.db status = startup - nproc = 1 + nproc = 3 time left = -1s @@ -99,27 +99,27 @@ task dft property Memory information ------------------ - heap = 283637706 doubles = 2164.0 Mbytes - stack = 283637709 doubles = 2164.0 Mbytes - global = 162078691 doubles = 1236.6 Mbytes (distinct from heap & stack) - total = 729354106 doubles = 5564.5 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + ch3f_trans_cosmo ---------------- @@ -128,14 +128,14 @@ task dft property Turning off AUTOSYM since SYMMETRY directive was detected! - - - + + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 1.00000000 3.00000000 5.00000000 @@ -143,14 +143,14 @@ task dft property 3 h 1.0000 2.02800000 3.00000000 4.65000000 4 h 1.0000 0.48600000 3.89000000 4.65000000 5 h 1.0000 0.48600000 2.11000000 4.65000000 - + Atomic Mass ----------- - + c 12.000000 f 18.998400 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 37.4174025949 @@ -159,8 +159,8 @@ task dft property X Y Z ---------------- ---------------- ---------------- 34.0150677944 102.0452033833 191.6125460640 - - + + XYZ format geometry ------------------- 5 @@ -170,7 +170,7 @@ task dft property h 2.02800000 3.00000000 4.65000000 h 0.48600000 3.89000000 4.65000000 h 0.48600000 2.11000000 4.65000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -214,18 +214,20 @@ task dft property NWChem Property Module ---------------------- - - + + ch3f_trans_cosmo - - + + itol2e modified to match energy + convergence criterion. + NWChem DFT Module ----------------- - - + + ch3f_trans_cosmo - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- c (Carbon) @@ -238,23 +240,23 @@ task dft property 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 - + 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 - + 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 - + 4 S 4.83456000E-01 1.000000 - + 5 P 4.83456000E-01 1.000000 - + 6 S 1.45585000E-01 1.000000 - + 7 P 1.45585000E-01 1.000000 - + f (Fluorine) ------------ Exponent Coefficients @@ -265,23 +267,23 @@ task dft property 1 S 1.15139000E+02 0.233325 1 S 3.36026000E+01 0.589086 1 S 4.91901000E+00 0.299505 - + 2 S 5.54441000E+01 0.114536 2 S 1.26323000E+01 0.920512 2 S 3.71756000E+00 -0.003378 - + 3 P 5.54441000E+01 0.035461 3 P 1.26323000E+01 0.237451 3 P 3.71756000E+00 0.820458 - + 4 S 1.16545000E+00 1.000000 - + 5 P 1.16545000E+00 1.000000 - + 6 S 3.21892000E-01 1.000000 - + 7 P 3.21892000E-01 1.000000 - + h (Hydrogen) ------------ Exponent Coefficients @@ -289,11 +291,11 @@ task dft property 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 - + 2 S 3.25840000E-01 1.000000 - + 3 S 1.02741000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -316,19 +318,19 @@ task dft property h 6-311G 3 3 3s - + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 + solvname_short: unkn + solvname_long: unknown + dielec: 78.0000 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 + dielectric constant -eps- = 78.00 + screen = (eps-1)/(eps ) = 0.98718 surface charge correction = lagrangian solvent accessible surface @@ -369,10 +371,10 @@ task dft property ...... end of -cosmo- initialization ...... - max2e 81 - mem2 114403 Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -391,7 +393,7 @@ task dft property Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -400,7 +402,7 @@ task dft property Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: fine @@ -414,7 +416,7 @@ task dft property Grid pruning is: on Number of quadrature shells: 320 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -429,7 +431,7 @@ task dft property dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -438,12 +440,12 @@ task dft property XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -138.57325452 - + Non-variational initial energy ------------------------------ @@ -452,189 +454,184 @@ task dft property 2-e energy = 88.305556 HOMO = -0.441631 LUMO = 0.112239 - - WARNING: movecs_in_org=atomic not equal to movecs_in= - ./ch3f_trans_cosmo_dat.movecs - Time after variat. SCF: 2.5 - Time prior to 1st pass: 2.5 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./ch3f_trans_cosmo_dat.movecs + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 Grid_pts file = ./ch3f_trans_cosmo_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 69 Max. recs in file = ********* + Max. records in memory = 24 Max. recs in file = 515876 - Grid integrated density: 17.999997565746 - Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 169.38 169376202 - Stack Space remaining (MW): 283.64 283637348 + Heap Space remaining (MW): 25.92 25917084 + Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -139.7045924189 -1.77D+02 1.78D-02 5.05D-01 3.1 - Grid integrated density: 17.999997640455 - Requested integration accuracy: 0.10E-06 - d= 0,ls=0.0,diis 2 -139.6932236397 1.14D-02 1.02D-02 6.68D-01 3.5 - d= 0,ls=0.0,diis 3 -139.7494357254 -5.62D-02 1.59D-03 3.42D-02 4.0 - d= 0,ls=0.0,diis 4 -139.7513769995 -1.94D-03 6.05D-04 1.59D-03 4.5 - d= 0,ls=0.0,diis 5 -139.7515473795 -1.70D-04 1.23D-04 7.02D-05 5.0 + d= 0,ls=0.0,diis 1 -139.7045928135 -1.77D+02 1.78D-02 5.05D-01 0.6 + d= 0,ls=0.0,diis 2 -139.6932240703 1.14D-02 1.02D-02 6.68D-01 0.7 + d= 0,ls=0.0,diis 3 -139.7494357153 -5.62D-02 1.59D-03 3.42D-02 0.9 + d= 0,ls=0.0,diis 4 -139.7513770011 -1.94D-03 6.05D-04 1.59D-03 1.1 + d= 0,ls=0.0,diis 5 -139.7515473795 -1.70D-04 1.23D-04 7.02D-05 1.3 Resetting Diis - d= 0,ls=0.0,diis 6 -139.7515542172 -6.84D-06 5.14D-06 8.51D-08 5.5 - d= 0,ls=0.0,diis 7 -139.7515542265 -9.24D-09 3.96D-07 1.74D-10 5.9 + d= 0,ls=0.0,diis 6 -139.7515542172 -6.84D-06 5.14D-06 8.51D-08 1.5 + d= 0,ls=0.0,diis 7 -139.7515542264 -9.24D-09 3.96D-07 1.74D-10 1.7 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 169.38 169375842 - Stack Space remaining (MW): 283.64 283637348 + Heap Space remaining (MW): 25.92 25916724 + Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -139.7565959294 -5.04D-03 2.68D-03 2.05D-03 6.5 - d= 0,ls=0.0,diis 2 -139.7571550090 -5.59D-04 5.03D-04 1.62D-03 6.9 - d= 0,ls=0.0,diis 3 -139.7572609623 -1.06D-04 1.57D-04 2.38D-04 7.5 - d= 0,ls=0.0,diis 4 -139.7572753087 -1.43D-05 4.60D-05 4.98D-06 8.0 - d= 0,ls=0.0,diis 5 -139.7572757253 -4.17D-07 1.58D-05 1.67D-06 8.5 - d= 0,ls=0.0,diis 6 -139.7572759216 -1.96D-07 6.93D-07 1.24D-09 9.0 - d= 0,ls=0.0,diis 7 -139.7572759218 -1.66D-10 4.96D-08 5.04D-12 9.5 + d= 0,ls=0.0,diis 1 -139.7565955953 -5.04D-03 2.68D-03 2.05D-03 1.9 + d= 0,ls=0.0,diis 2 -139.7571545929 -5.59D-04 5.03D-04 1.62D-03 2.1 + d= 0,ls=0.0,diis 3 -139.7572605342 -1.06D-04 1.56D-04 2.38D-04 2.3 + d= 0,ls=0.0,diis 4 -139.7572748786 -1.43D-05 4.60D-05 4.97D-06 2.5 + d= 0,ls=0.0,diis 5 -139.7572752951 -4.17D-07 1.58D-05 1.67D-06 2.7 + d= 0,ls=0.0,diis 6 -139.7572754914 -1.96D-07 6.93D-07 1.24D-09 2.9 + d= 0,ls=0.0,diis 7 -139.7572754916 -1.67D-10 4.96D-08 5.04D-12 3.1 - Total DFT energy = -139.757275921805 - One electron energy = -266.795165564372 - Coulomb energy = 106.566272292248 - Exchange-Corr. energy = -17.043383454459 + Total DFT energy = -139.757275491582 + One electron energy = -266.795150021599 + Coulomb energy = 106.566264315186 + Exchange-Corr. energy = -17.043382970183 Nuclear repulsion energy = 37.417402594906 - COSMO energy = 0.097598209872 + COSMO energy = 0.097590590107 - Numeric. integr. density = 18.000000076708 + Numeric. integr. density = 18.000000076626 - Total iterative time = 7.0s + Total iterative time = 3.0s COSMO solvation results ----------------------- - gas phase energy = -139.751554226478 - sol phase energy = -139.757275921805 - (electrostatic) solvation energy = 0.005721695328 ( 3.59 kcal/mol) - + gas phase energy = -139.751554226427 + sol phase energy = -139.757275491582 + (electrostatic) solvation energy = 0.005721265156 ( 3.59 kcal/mol) + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.464865D+01 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.547666 2 F s 15 0.471991 2 F s - + Vector 2 Occ=2.000000D+00 E=-1.023419D+01 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.562836 1 C s 2 0.464022 1 C s - - Vector 3 Occ=2.000000D+00 E=-1.197581D+00 + + Vector 3 Occ=2.000000D+00 E=-1.197580D+00 MO Center= 1.0D+00, 3.0D+00, 6.2D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.575399 2 F s 23 0.461267 2 F s - 15 -0.194599 2 F s 6 0.139422 1 C s + 15 -0.194598 2 F s 6 0.139423 1 C s 14 -0.120328 2 F s 22 -0.079938 2 F pz 9 0.065770 1 C pz 2 -0.052891 1 C s - 26 -0.050586 2 F pz 5 0.046534 1 C pz - - Vector 4 Occ=2.000000D+00 E=-7.014048D-01 + 26 -0.050587 2 F pz 5 0.046534 1 C pz + + Vector 4 Occ=2.000000D+00 E=-7.014053D-01 MO Center= 1.0D+00, 3.0D+00, 5.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.466556 1 C s 10 0.310669 1 C s - 23 -0.221185 2 F s 19 -0.191486 2 F s - 2 -0.166925 1 C s 22 -0.129167 2 F pz - 1 -0.104746 1 C s 18 -0.091249 2 F pz + 23 -0.221184 2 F s 19 -0.191487 2 F s + 2 -0.166925 1 C s 22 -0.129166 2 F pz + 1 -0.104746 1 C s 18 -0.091248 2 F pz 30 0.090863 4 H s 33 0.090863 5 H s - - Vector 5 Occ=2.000000D+00 E=-4.860609D-01 + + Vector 5 Occ=2.000000D+00 E=-4.860605D-01 MO Center= 9.9D-01, 3.0D+00, 5.9D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.355216 2 F pz 26 0.327974 2 F pz + 22 0.355216 2 F pz 26 0.327973 2 F pz 18 0.248958 2 F pz 9 -0.244002 1 C pz - 5 -0.155821 1 C pz 10 0.130300 1 C s - 23 0.116947 2 F s 19 0.110442 2 F s - 13 -0.060782 1 C pz 30 0.058466 4 H s - - Vector 6 Occ=2.000000D+00 E=-4.851368D-01 + 5 -0.155821 1 C pz 10 0.130297 1 C s + 23 0.116949 2 F s 19 0.110444 2 F s + 13 -0.060783 1 C pz 30 0.058467 4 H s + + Vector 6 Occ=2.000000D+00 E=-4.851369D-01 MO Center= 1.1D+00, 3.0D+00, 5.5D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.274220 2 F px 7 0.265890 1 C px - 24 0.246246 2 F px 16 0.193093 2 F px + 20 0.274217 2 F px 7 0.265891 1 C px + 24 0.246243 2 F px 16 0.193092 2 F px 11 0.172357 1 C px 3 0.168290 1 C px - 28 0.131098 3 H s 27 0.124646 3 H s - 31 -0.062322 4 H s 34 -0.062323 5 H s - - Vector 7 Occ=2.000000D+00 E=-4.851174D-01 + 28 0.131100 3 H s 27 0.124648 3 H s + 31 -0.062322 4 H s 34 -0.062322 5 H s + + Vector 7 Occ=2.000000D+00 E=-4.851175D-01 MO Center= 8.9D-01, 3.0D+00, 5.5D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.274470 2 F py 8 0.266089 1 C py - 25 0.246521 2 F py 17 0.193277 2 F py - 12 0.172362 1 C py 4 0.168426 1 C py - 31 0.111798 4 H s 34 -0.111798 5 H s - 30 0.106100 4 H s 33 -0.106100 5 H s - + 21 0.274468 2 F py 8 0.266090 1 C py + 25 0.246519 2 F py 17 0.193276 2 F py + 12 0.172362 1 C py 4 0.168427 1 C py + 31 0.111799 4 H s 34 -0.111799 5 H s + 30 0.106101 4 H s 33 -0.106100 5 H s + Vector 8 Occ=2.000000D+00 E=-3.450884D-01 MO Center= 1.1D+00, 3.0D+00, 5.7D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.379492 2 F px 20 0.355241 2 F px - 16 0.256951 2 F px 28 -0.223986 3 H s - 7 -0.205356 1 C px 3 -0.135559 1 C px - 27 -0.129996 3 H s 31 0.111939 4 H s - 34 0.111938 5 H s 29 -0.095867 3 H s - - Vector 9 Occ=2.000000D+00 E=-3.450756D-01 + 24 0.379493 2 F px 20 0.355243 2 F px + 16 0.256952 2 F px 28 -0.223986 3 H s + 7 -0.205354 1 C px 3 -0.135557 1 C px + 27 -0.129995 3 H s 31 0.111939 4 H s + 34 0.111938 5 H s 29 -0.095868 3 H s + + Vector 9 Occ=2.000000D+00 E=-3.450755D-01 MO Center= 8.7D-01, 3.0D+00, 5.7D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.379413 2 F py 21 0.355209 2 F py - 17 0.256921 2 F py 8 -0.205415 1 C py + 25 0.379414 2 F py 21 0.355211 2 F py + 17 0.256922 2 F py 8 -0.205413 1 C py 31 -0.194058 4 H s 34 0.194059 5 H s - 4 -0.135603 1 C py 30 -0.112591 4 H s - 33 0.112591 5 H s 32 -0.083035 4 H s - - Vector 10 Occ=0.000000D+00 E= 6.108267D-02 + 4 -0.135602 1 C py 30 -0.112590 4 H s + 33 0.112590 5 H s 32 -0.083036 4 H s + + Vector 10 Occ=0.000000D+00 E= 6.108169D-02 MO Center= 1.0D+00, 3.0D+00, 4.6D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.817714 1 C s 29 -0.912574 3 H s - 32 -0.912502 4 H s 35 -0.912502 5 H s - 13 -0.504392 1 C pz 6 0.183342 1 C s - 23 0.142030 2 F s 9 -0.112033 1 C pz - 5 -0.088694 1 C pz 2 -0.083357 1 C s - - Vector 11 Occ=0.000000D+00 E= 1.007993D-01 + 10 1.817724 1 C s 29 -0.912576 3 H s + 32 -0.912504 4 H s 35 -0.912504 5 H s + 13 -0.504381 1 C pz 6 0.183343 1 C s + 23 0.142022 2 F s 9 -0.112031 1 C pz + 5 -0.088693 1 C pz 2 -0.083358 1 C s + + Vector 11 Occ=0.000000D+00 E= 1.007988D-01 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.058374 1 C pz 23 -0.826502 2 F s - 10 0.816795 1 C s 26 0.498687 2 F pz - 9 0.274827 1 C pz 22 0.211809 2 F pz - 6 0.194611 1 C s 32 -0.171309 4 H s - 35 -0.171309 5 H s 19 -0.169911 2 F s - - Vector 12 Occ=0.000000D+00 E= 1.198896D-01 + 13 1.058380 1 C pz 23 -0.826503 2 F s + 10 0.816775 1 C s 26 0.498686 2 F pz + 9 0.274826 1 C pz 22 0.211810 2 F pz + 6 0.194610 1 C s 32 -0.171301 4 H s + 35 -0.171301 5 H s 19 -0.169911 2 F s + + Vector 12 Occ=0.000000D+00 E= 1.198885D-01 MO Center= 1.7D+00, 3.0D+00, 4.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.984227 3 H s 11 -1.078202 1 C px - 32 -0.991189 4 H s 35 -0.991188 5 H s + 29 1.984227 3 H s 11 -1.078203 1 C px + 32 -0.991188 4 H s 35 -0.991189 5 H s 7 -0.254555 1 C px 3 -0.176502 1 C px - 24 0.104519 2 F px 28 0.060313 3 H s + 24 0.104520 2 F px 28 0.060313 3 H s 27 0.032287 3 H s 31 -0.030694 4 H s - - Vector 13 Occ=0.000000D+00 E= 1.199030D-01 + + Vector 13 Occ=0.000000D+00 E= 1.199019D-01 MO Center= 2.7D-01, 3.0D+00, 4.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -643,118 +640,118 @@ task dft property 4 -0.176490 1 C py 25 0.104835 2 F py 31 0.053453 4 H s 34 -0.053453 5 H s 30 0.027960 4 H s 33 -0.027960 5 H s - - Vector 14 Occ=0.000000D+00 E= 3.127031D-01 + + Vector 14 Occ=0.000000D+00 E= 3.127024D-01 MO Center= 1.2D+00, 3.0D+00, 5.0D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.586482 1 C py 31 -1.134222 4 H s - 34 1.134222 5 H s 25 -0.269674 2 F py - 32 0.178241 4 H s 35 -0.178241 5 H s + 12 1.586481 1 C py 31 -1.134222 4 H s + 34 1.134222 5 H s 25 -0.269675 2 F py + 32 0.178242 4 H s 35 -0.178242 5 H s 21 -0.103190 2 F py 17 -0.083435 2 F py 30 -0.076607 4 H s 33 0.076607 5 H s - - Vector 15 Occ=0.000000D+00 E= 3.128081D-01 + + Vector 15 Occ=0.000000D+00 E= 3.128075D-01 MO Center= 7.8D-01, 3.0D+00, 5.0D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.587171 1 C px 28 -1.310295 3 H s - 31 0.654677 4 H s 34 0.654678 5 H s - 24 -0.269727 2 F px 29 0.205037 3 H s - 20 -0.103218 2 F px 32 -0.101840 4 H s - 35 -0.101840 5 H s 27 -0.088588 3 H s - - Vector 16 Occ=0.000000D+00 E= 4.317586D-01 + 11 1.587170 1 C px 28 -1.310295 3 H s + 31 0.654678 4 H s 34 0.654677 5 H s + 24 -0.269728 2 F px 29 0.205038 3 H s + 20 -0.103218 2 F px 32 -0.101841 4 H s + 35 -0.101841 5 H s 27 -0.088588 3 H s + + Vector 16 Occ=0.000000D+00 E= 4.317580D-01 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.222318 1 C pz 9 -0.792217 1 C pz - 6 -0.517597 1 C s 28 0.408550 3 H s - 31 0.407654 4 H s 34 0.407654 5 H s - 10 -0.372485 1 C s 23 -0.310907 2 F s - 5 -0.270173 1 C pz 22 -0.235416 2 F pz - - Vector 17 Occ=0.000000D+00 E= 4.830781D-01 + 13 1.222316 1 C pz 9 -0.792215 1 C pz + 6 -0.517597 1 C s 28 0.408558 3 H s + 31 0.407663 4 H s 34 0.407663 5 H s + 10 -0.372506 1 C s 23 -0.310903 2 F s + 5 -0.270172 1 C pz 22 -0.235416 2 F pz + + Vector 17 Occ=0.000000D+00 E= 4.830773D-01 MO Center= 1.0D+00, 3.0D+00, 4.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.804733 1 C s 28 -1.165242 3 H s - 31 -1.166530 4 H s 34 -1.166530 5 H s - 9 -0.468930 1 C pz 23 -0.439381 2 F s - 29 0.257989 3 H s 32 0.256872 4 H s - 35 0.256872 5 H s 6 0.205997 1 C s - - Vector 18 Occ=0.000000D+00 E= 5.647602D-01 + 10 1.804727 1 C s 28 -1.165239 3 H s + 31 -1.166527 4 H s 34 -1.166527 5 H s + 9 -0.468935 1 C pz 23 -0.439385 2 F s + 29 0.257990 3 H s 32 0.256873 4 H s + 35 0.256873 5 H s 6 0.205995 1 C s + + Vector 18 Occ=0.000000D+00 E= 5.647594D-01 MO Center= 1.3D+00, 3.0D+00, 4.8D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.935848 3 H s 11 1.919329 1 C px - 7 -1.044995 1 C px 32 0.968113 4 H s - 35 0.968115 5 H s 28 0.529528 3 H s - 3 -0.273424 1 C px 31 -0.265515 4 H s + 29 -1.935847 3 H s 11 1.919330 1 C px + 7 -1.044995 1 C px 32 0.968114 4 H s + 35 0.968114 5 H s 28 0.529527 3 H s + 3 -0.273424 1 C px 31 -0.265514 4 H s 34 -0.265515 5 H s 24 -0.131201 2 F px - - Vector 19 Occ=0.000000D+00 E= 5.647784D-01 + + Vector 19 Occ=0.000000D+00 E= 5.647776D-01 MO Center= 7.4D-01, 3.0D+00, 4.8D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.918661 1 C py 32 -1.676685 4 H s + 12 1.918662 1 C py 32 -1.676684 4 H s 35 1.676684 5 H s 8 -1.045075 1 C py - 31 0.459458 4 H s 34 -0.459458 5 H s + 31 0.459458 4 H s 34 -0.459457 5 H s 4 -0.273443 1 C py 25 -0.131145 2 F py 30 0.077369 4 H s 33 -0.077369 5 H s - - Vector 20 Occ=0.000000D+00 E= 7.234194D-01 + + Vector 20 Occ=0.000000D+00 E= 7.234186D-01 MO Center= 1.0D+00, 3.0D+00, 4.7D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.057188 1 C s 6 -2.051134 1 C s + 10 5.057190 1 C s 6 -2.051135 1 C s 29 -0.940578 3 H s 32 -0.941319 4 H s - 35 -0.941319 5 H s 13 -0.580238 1 C pz - 23 -0.492107 2 F s 26 0.459285 2 F pz + 35 -0.941319 5 H s 13 -0.580236 1 C pz + 23 -0.492109 2 F s 26 0.459284 2 F pz 28 -0.445981 3 H s 31 -0.445983 4 H s - - Vector 21 Occ=0.000000D+00 E= 1.005740D+00 + + Vector 21 Occ=0.000000D+00 E= 1.005742D+00 MO Center= 1.0D+00, 3.0D+00, 6.8D+00, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.344428 2 F pz 22 -0.724304 2 F pz - 6 0.604167 1 C s 19 -0.422736 2 F s - 9 0.399807 1 C pz 10 -0.315864 1 C s - 23 0.282185 2 F s 18 -0.216806 2 F pz + 26 1.344429 2 F pz 22 -0.724304 2 F pz + 6 0.604165 1 C s 19 -0.422736 2 F s + 9 0.399807 1 C pz 10 -0.315855 1 C s + 23 0.282184 2 F s 18 -0.216806 2 F pz 13 -0.092689 1 C pz 15 0.075882 2 F s - - Vector 22 Occ=0.000000D+00 E= 1.041230D+00 + + Vector 22 Occ=0.000000D+00 E= 1.041231D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.338571 2 F py 21 -0.784729 2 F py - 12 -0.757749 1 C py 31 0.296937 4 H s + 25 1.338571 2 F py 21 -0.784728 2 F py + 12 -0.757748 1 C py 31 0.296936 4 H s 34 -0.296936 5 H s 17 -0.260529 2 F py - 32 0.120483 4 H s 35 -0.120482 5 H s + 32 0.120482 4 H s 35 -0.120482 5 H s 8 -0.060714 1 C py - - Vector 23 Occ=0.000000D+00 E= 1.041251D+00 + + Vector 23 Occ=0.000000D+00 E= 1.041252D+00 MO Center= 9.6D-01, 3.0D+00, 6.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.338634 2 F px 20 -0.784730 2 F px - 11 -0.758131 1 C px 28 0.342820 3 H s - 16 -0.260525 2 F px 31 -0.171639 4 H s - 34 -0.171640 5 H s 29 0.139248 3 H s - 32 -0.069750 4 H s 35 -0.069751 5 H s - + 11 -0.758129 1 C px 28 0.342820 3 H s + 16 -0.260525 2 F px 31 -0.171640 4 H s + 34 -0.171639 5 H s 29 0.139247 3 H s + 32 -0.069751 4 H s 35 -0.069751 5 H s + Vector 24 Occ=0.000000D+00 E= 1.693453D+00 MO Center= 1.0D+00, 3.0D+00, 6.0D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -3.003305 2 F s 10 2.737450 1 C s + 23 -3.003304 2 F s 10 2.737448 1 C s 19 1.780070 2 F s 26 1.352657 2 F pz 9 0.658053 1 C pz 13 0.484211 1 C pz - 28 -0.464379 3 H s 31 -0.464733 4 H s - 34 -0.464733 5 H s 22 -0.291186 2 F pz - - Vector 25 Occ=0.000000D+00 E= 2.188915D+00 + 28 -0.464379 3 H s 31 -0.464732 4 H s + 34 -0.464732 5 H s 22 -0.291186 2 F pz + + Vector 25 Occ=0.000000D+00 E= 2.188914D+00 MO Center= 1.0D+00, 3.0D+00, 4.7D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -762,59 +759,59 @@ task dft property 34 1.462060 5 H s 10 -1.301306 1 C s 27 -0.867154 3 H s 30 -0.867984 4 H s 33 -0.867984 5 H s 23 0.466855 2 F s - 9 0.386457 1 C pz 5 -0.329080 1 C pz - - Vector 26 Occ=0.000000D+00 E= 2.205885D+00 + 9 0.386456 1 C pz 5 -0.329080 1 C pz + + Vector 26 Occ=0.000000D+00 E= 2.205884D+00 MO Center= 1.5D+00, 3.0D+00, 4.6D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.772131 3 H s 27 -1.158101 3 H s - 29 -0.977069 3 H s 31 -0.885127 4 H s - 34 -0.885127 5 H s 7 -0.703172 1 C px - 30 0.578404 4 H s 33 0.578403 5 H s - 3 0.494624 1 C px 32 0.488198 4 H s - - Vector 27 Occ=0.000000D+00 E= 2.205898D+00 + 29 -0.977069 3 H s 31 -0.885134 4 H s + 34 -0.885120 5 H s 7 -0.703172 1 C px + 30 0.578408 4 H s 33 0.578399 5 H s + 3 0.494623 1 C px 32 0.488202 4 H s + + Vector 27 Occ=0.000000D+00 E= 2.205897D+00 MO Center= 4.8D-01, 3.0D+00, 4.6D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.534286 4 H s 34 -1.534286 5 H s - 30 -1.002678 4 H s 33 1.002678 5 H s - 32 -0.846119 4 H s 35 0.846119 5 H s + 31 1.534282 4 H s 34 -1.534290 5 H s + 30 -1.002675 4 H s 33 1.002681 5 H s + 32 -0.846117 4 H s 35 0.846121 5 H s 8 -0.702818 1 C py 4 0.494408 1 C py 12 0.115219 1 C py 25 0.053690 2 F py - + Vector 28 Occ=0.000000D+00 E= 2.778984D+00 MO Center= 1.0D+00, 3.0D+00, 4.9D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.664111 1 C pz 5 -1.306829 1 C pz 10 1.068058 1 C s 13 -0.710250 1 C pz - 28 -0.426607 3 H s 31 -0.426690 4 H s - 34 -0.426690 5 H s 26 0.295208 2 F pz + 28 -0.426607 3 H s 31 -0.426689 4 H s + 34 -0.426689 5 H s 26 0.295208 2 F pz 27 0.285327 3 H s 30 0.285401 4 H s - - Vector 29 Occ=0.000000D+00 E= 2.839981D+00 + + Vector 29 Occ=0.000000D+00 E= 2.839980D+00 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.598799 1 C py 4 -1.258823 1 C py + 8 1.598800 1 C py 4 -1.258823 1 C py 12 -1.100500 1 C py 30 -0.532155 4 H s 33 0.532155 5 H s 31 0.417514 4 H s - 34 -0.417514 5 H s 32 0.365187 4 H s - 35 -0.365186 5 H s 25 0.046693 2 F py - - Vector 30 Occ=0.000000D+00 E= 2.840091D+00 + 34 -0.417514 5 H s 32 0.365186 4 H s + 35 -0.365187 5 H s 25 0.046693 2 F py + + Vector 30 Occ=0.000000D+00 E= 2.840090D+00 MO Center= 9.9D-01, 3.0D+00, 5.0D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.598604 1 C px 3 -1.258742 1 C px 11 -1.100585 1 C px 27 -0.614626 3 H s 28 0.482439 3 H s 29 0.421415 3 H s - 30 0.307392 4 H s 33 0.307393 5 H s - 31 -0.241257 4 H s 34 -0.241258 5 H s - - Vector 31 Occ=0.000000D+00 E= 6.083967D+00 + 30 0.307393 4 H s 33 0.307392 5 H s + 31 -0.241258 4 H s 34 -0.241257 5 H s + + Vector 31 Occ=0.000000D+00 E= 6.083968D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -823,7 +820,7 @@ task dft property 31 -0.078591 4 H s 34 0.078592 5 H s 8 -0.071229 1 C py 32 -0.064276 4 H s 35 0.064276 5 H s 4 0.050624 1 C py - + Vector 32 Occ=0.000000D+00 E= 6.083979D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -833,17 +830,17 @@ task dft property 28 -0.090718 3 H s 29 -0.074205 3 H s 7 -0.071232 1 C px 3 0.050625 1 C px 31 0.045466 4 H s 34 0.045465 5 H s - - Vector 33 Occ=0.000000D+00 E= 6.098766D+00 + + Vector 33 Occ=0.000000D+00 E= 6.098767D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.446190 2 F pz 18 -1.256683 2 F pz - 26 -0.715049 2 F pz 23 0.341312 2 F s + 26 -0.715050 2 F pz 23 0.341312 2 F s 10 -0.319372 1 C s 13 -0.179034 1 C pz 19 -0.158131 2 F s 9 0.085666 1 C pz 5 -0.075731 1 C pz 29 0.029677 3 H s - + Vector 34 Occ=0.000000D+00 E= 2.331008D+01 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -853,7 +850,7 @@ task dft property 29 0.100366 3 H s 32 0.100416 4 H s 35 0.100416 5 H s 13 0.047399 1 C pz 26 0.028720 2 F pz - + Vector 35 Occ=0.000000D+00 E= 6.671984D+01 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -863,7 +860,7 @@ task dft property 10 0.167168 1 C s 26 0.072401 2 F pz 13 0.048851 1 C pz 28 -0.033137 3 H s 31 -0.033151 4 H s 34 -0.033151 5 H s - + center of mass -------------- @@ -871,52 +868,52 @@ task dft property moments of inertia (a.u.) ------------------ - 70.045742832072 0.000000000000 0.000000000000 - 0.000000000000 70.049255463773 0.000000000000 - 0.000000000000 0.000000000000 11.406609230869 - + 70.045742832072 -0.000000000000 -0.000000000000 + -0.000000000000 70.049255463773 -0.000000000000 + -0.000000000000 -0.000000000000 11.406609230869 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 - + 1 1 0 0 -0.000057 -17.007562 -17.007562 34.015068 1 0 1 0 0.000000 -51.022602 -51.022602 102.045203 - 1 0 0 1 -0.989266 -96.300906 -96.300906 191.612546 - - 2 2 0 0 -8.698217 -39.319070 -39.319070 69.939923 + 1 0 0 1 -0.989256 -96.300901 -96.300901 191.612546 + + 2 2 0 0 -8.698223 -39.319073 -39.319073 69.939923 2 1 1 0 -0.000321 -96.418897 -96.418897 192.837473 - 2 1 0 1 -1.870550 -181.982879 -181.982879 362.095208 - 2 0 2 0 -8.698093 -296.433896 -296.433896 584.169699 - 2 0 1 1 -5.608324 -545.946974 -545.946974 1086.285624 - 2 0 0 2 -30.323883 -1053.541204 -1053.541204 2076.758525 - + 2 1 0 1 -1.870531 -181.982869 -181.982869 362.095208 + 2 0 2 0 -8.698099 -296.433899 -296.433899 584.169699 + 2 0 1 1 -5.608266 -545.946945 -545.946945 1086.285624 + 2 0 0 2 -30.323673 -1053.541099 -1053.541099 2076.758525 + ----------------------------------------- Chemical Shielding Tensors (GIAO, in ppm) ----------------------------------------- - max2e 81 - mem2 114403 + fock_xc: ctype 2 + fock_xc: ctype 4 NWChem CPHF Module ------------------ - - - + + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 + solvname_short: unkn + solvname_long: unknown + dielec: 78.0000 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 + dielectric constant -eps- = 78.00 + screen = (eps-1)/(eps ) = 0.98718 surface charge correction = lagrangian solvent accessible surface @@ -957,8 +954,6 @@ task dft property ...... end of -cosmo- initialization ...... - max2e 81 - mem2 114403 scftype = RHF nclosed = 9 nopen = 0 @@ -969,7 +964,8 @@ task dft property max iterations = 50 max subspace = 30 - SCF residual: 1.9902751438238414E-007 + fock_xcd3d: ctype 1 + SCF residual: 1.9901471702303653E-007 Iterative solution of linear equations @@ -978,72 +974,74 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 14.1 + Start time 6.6 iter nsub residual time ---- ------ -------- --------- - 1 3 8.10D-01 15.4 - 2 6 2.63D-02 16.7 - 3 9 6.95D-04 18.0 - 4 12 6.40D-05 19.3 + fock_xc: ctype 2 + 1 3 8.10D-01 7.5 + fock_xc: ctype 2 + 2 6 2.63D-02 8.3 + fock_xc: ctype 2 + 3 9 6.95D-04 9.2 + fock_xc: ctype 2 + 4 12 6.40D-05 10.1 Wrote CPHF data to ./ch3f_trans_cosmo_dat.shieldcphf - max2e 81 - mem2 114403 Calc. par tensor-> nonrel Atom: 1 C Diamagnetic 243.2752 -0.0000 -0.0052 -0.0000 243.2847 0.0000 - -0.0052 0.0000 258.4061 + -0.0052 0.0000 258.4060 Paramagnetic - -160.8002 -0.0009 -0.0697 - -0.0009 -160.8087 0.0007 + -160.7998 -0.0009 -0.0697 + -0.0009 -160.8084 0.0007 -0.0697 0.0007 -68.7734 Total Shielding Tensor - 82.4751 -0.0009 -0.0749 - -0.0009 82.4760 0.0007 - -0.0749 0.0007 189.6328 + 82.4754 -0.0009 -0.0749 + -0.0009 82.4763 0.0007 + -0.0749 0.0007 189.6326 - isotropic = 118.1946 - anisotropy = 107.1573 + isotropic = 118.1948 + anisotropy = 107.1569 Principal Components and Axis System 1 2 3 - 189.6328 82.4766 82.4745 + 189.6327 82.4769 82.4748 - 1 -0.0007 -0.5121 0.8589 - 2 0.0000 0.8589 0.5121 + 1 -0.0007 -0.5120 0.8590 + 2 0.0000 0.8590 0.5120 3 1.0000 -0.0004 0.0006 Atom: 2 F Diamagnetic - 466.2167 0.0000 0.0057 - 0.0000 466.2155 0.0000 + 466.2166 0.0000 0.0057 + 0.0000 466.2154 0.0000 0.0057 0.0000 493.9763 Paramagnetic - 29.6058 0.0052 -0.0871 - 0.0052 29.5374 0.0001 - -0.0871 0.0001 -75.8762 + 29.6051 0.0052 -0.0871 + 0.0052 29.5366 0.0001 + -0.0871 0.0001 -75.8769 Total Shielding Tensor - 495.8225 0.0052 -0.0815 - 0.0052 495.7529 0.0001 - -0.0815 0.0001 418.1001 + 495.8216 0.0052 -0.0815 + 0.0052 495.7520 0.0001 + -0.0815 0.0001 418.0994 - isotropic = 469.8918 - anisotropy = 38.8967 + isotropic = 469.8910 + anisotropy = 38.8966 Principal Components and Axis System 1 2 3 - 495.8230 495.7525 418.1000 + 495.8221 495.7516 418.0993 1 0.9973 -0.0734 0.0010 2 0.0734 0.9973 -0.0000 @@ -1054,17 +1052,17 @@ Iterative solution of linear equations Atom: 3 H Diamagnetic 35.4669 -0.0000 -6.1013 - -0.0000 22.8916 -0.0000 - -6.1013 -0.0000 28.6956 + -0.0000 22.8916 0.0000 + -6.1013 0.0000 28.6956 Paramagnetic - -7.2682 -0.0000 3.3321 + -7.2682 -0.0000 3.3320 -0.0000 2.3619 0.0000 - 3.3321 0.0000 2.8252 + 3.3320 0.0000 2.8252 Total Shielding Tensor 28.1987 -0.0000 -2.7693 - -0.0000 25.2535 0.0000 + -0.0000 25.2536 0.0000 -2.7693 0.0000 31.5207 isotropic = 28.3243 @@ -1072,7 +1070,7 @@ Iterative solution of linear equations Principal Components and Axis System 1 2 3 - 33.0889 26.6305 25.2535 + 33.0889 26.6305 25.2536 1 -0.4928 0.8702 0.0000 2 0.0000 -0.0000 1.0000 @@ -1096,7 +1094,7 @@ Iterative solution of linear equations -1.2727 27.4656 -2.3961 1.3835 -2.3961 31.5232 - isotropic = 28.3274 + isotropic = 28.3275 anisotropy = 7.1424 Principal Components and Axis System @@ -1121,8 +1119,8 @@ Iterative solution of linear equations -1.6674 -2.8884 2.8192 Total Shielding Tensor - 25.9934 1.2727 1.3835 - 1.2727 27.4655 2.3961 + 25.9935 1.2727 1.3835 + 1.2727 27.4656 2.3961 1.3835 2.3961 31.5233 isotropic = 28.3274 @@ -1130,53 +1128,47 @@ Iterative solution of linear equations Principal Components and Axis System 1 2 3 - 33.0890 26.6339 25.2593 + 33.0890 26.6340 25.2593 1 0.2462 0.4345 0.8664 - 2 0.4265 0.7541 -0.4994 + 2 0.4266 0.7541 -0.4994 3 0.8703 -0.4925 -0.0003 - Task times cpu: 16.1s wall: 17.3s - - + Task times cpu: 10.4s wall: 10.4s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 67, address 0xdd8c638: - type of elements: double precision - number of elements: 113411168 - address of client space: 0xdd8c6c0 - index for client space: 8048249 - total number of bytes: 907289488 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 30 53 - current total bytes 907289488 0 - maximum total bytes 914094680 22511624 - maximum total K-bytes 914095 22512 - maximum total M-bytes 915 23 - - + current number of blocks 0 0 + maximum number of blocks 29 53 + current total bytes 0 0 + maximum total bytes 2381144 22511656 + maximum total K-bytes 2382 22512 + maximum total M-bytes 3 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -1202,15 +1194,15 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, - H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, @@ -1225,4 +1217,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 16.8s wall: 19.6s + Total times cpu: 10.4s wall: 10.4s diff --git a/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw b/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw index 93ce66ffc4..81c3ca77f2 100644 --- a/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw +++ b/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw @@ -18,10 +18,13 @@ basis end cosmo -end - -scf print forces cosmo_energies end +scf + direct + tol2e 1d-8 + print forces +end + task scf gradient diff --git a/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out b/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out index 386c52f979..3898d6fe43 100644 --- a/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out +++ b/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out @@ -1,5 +1,4 @@ - argument 1 = /Users/edo/nwchem/nwchem/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw - NWChem w/ OpenMP: maximum threads = 1 + argument 1 = /data/edo/nwchem/nwchemgit//QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw @@ -24,10 +23,12 @@ basis end cosmo + print forces cosmo_energies end scf - print forces cosmo_energies + tol2e 1d-8 + print forces end task scf gradient @@ -38,7 +39,7 @@ task scf gradient - Northwest Computational Chemistry Package (NWChem) 7.0.1 + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- @@ -46,7 +47,7 @@ task scf gradient Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2020 + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -71,17 +72,17 @@ task scf gradient Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Thu Jan 20 09:41:48 2022 + hostname = durian + program = /data/edo/nwchem/nwchemgit//bin/LINUX64/nwchem + date = Wed Aug 9 16:53:42 2023 - compiled = Thu_Jan_20_09:41:26_2022 - source = /Users/edo/nwchem/nwchem-myfork - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-3041-g46a87fae1d - ga revision = 5.8.1 - use scalapack = F - input = /Users/edo/nwchem/nwchem/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw + compiled = Wed_Aug_09_16:37:47_2023 + source = /data/edo/nwchem/nwchemgit/ + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-607-gcbfe8f42cb + ga revision = 5.8.0 + use scalapack = T + input = /data/edo/nwchem/nwchemgit//QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw prefix = cosmo_h2cco2mg_dat. data base = ./cosmo_h2cco2mg_dat.db status = startup @@ -93,10 +94,10 @@ task scf gradient Memory information ------------------ - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 26214394 doubles = 200.0 Mbytes + stack = 26214399 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -389,12 +390,12 @@ task scf gradient h 6-31g* 2 2 2s + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -504,160 +505,172 @@ task scf gradient Convergence threshold : 1.000E-04 Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 + Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- COSMO gas phase - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -426.0737974325 1.44D+00 3.56D-01 0.9 - 2 -426.1819974337 3.49D-01 8.43D-02 1.9 - 3 -426.1936996955 2.40D-02 8.05D-03 3.2 - 4 -426.1938243367 4.66D-04 1.24D-04 5.5 - 5 -426.1938243804 7.29D-06 2.44D-06 7.8 - COSMO solvation phase - Alternative 1 - -atmefc- energy = -0.387052278247 - -elcefc- energy = 0.159846170228 - -efcefc- energy = 0.113603054010 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.113603054010 - -allefc- energy = -0.227206108019 -0.227206108019 - -ecos - energy = -0.273449224237 - Alternative 2 - -atmefc- energy = -0.387052278247 - -elcefc- energy = 0.159846170228 - -allefc- energy = -0.227206108019 - -solnrg- energy = -0.113603054010 - -ecos - energy = -0.273449224237 + Integral file = ./cosmo_h2cco2mg_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 97 Max. records in file = 145102 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.075D+05 #integrals = 2.990D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -426.3074274344 3.29D-01 1.20D-01 8.3 + 1 -426.0737989477 1.44D+00 3.56D-01 1.3 + 2 -426.1819999203 3.49D-01 8.43D-02 1.4 + 3 -426.1937023221 2.40D-02 8.05D-03 1.5 + 4 -426.1938269521 4.66D-04 1.25D-04 1.7 + 5 -426.1938269957 7.29D-06 2.44D-06 1.8 + COSMO solvation phase Alternative 1 - -atmefc- energy = -0.522787666088 - -elcefc- energy = 0.238762771133 - -efcefc- energy = 0.142012447477 + -atmefc- energy = -0.387051776156 + -elcefc- energy = 0.159845501452 + -efcefc- energy = 0.113603137352 -lambda- energy = -0.000000000000 - -solnrg- energy = -0.142012447477 - -allefc- energy = -0.284024894955 -0.284024894955 - -ecos - energy = -0.380775218611 + -solnrg- energy = -0.113603137352 + -allefc- energy = -0.227206274704 -0.227206274704 + -ecos - energy = -0.273448638804 Alternative 2 - -atmefc- energy = -0.522787666088 - -elcefc- energy = 0.238762771133 - -allefc- energy = -0.284024894955 - -solnrg- energy = -0.142012447477 - -ecos - energy = -0.380775218611 + -atmefc- energy = -0.387051776156 + -elcefc- energy = 0.159845501452 + -allefc- energy = -0.227206274704 + -solnrg- energy = -0.113603137352 + -ecos - energy = -0.273448638804 + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -426.3074301331 3.29D-01 1.20D-01 2.0 Alternative 1 - -atmefc- energy = -0.567819215743 - -elcefc- energy = 0.264641882639 - -efcefc- energy = 0.151588666552 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.151588666552 - -allefc- energy = -0.303177333103 -0.303177333103 - -ecos - energy = -0.416230549191 + -atmefc- energy = -0.522787364706 + -elcefc- energy = 0.238762109650 + -efcefc- energy = 0.142012627528 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.142012627528 + -allefc- energy = -0.284025255056 -0.284025255056 + -ecos - energy = -0.380774737178 Alternative 2 - -atmefc- energy = -0.567819215743 - -elcefc- energy = 0.264641882639 - -allefc- energy = -0.303177333103 - -solnrg- energy = -0.151588666552 - -ecos - energy = -0.416230549191 - 2 -426.3264925739 1.48D-01 3.07D-02 9.5 + -atmefc- energy = -0.522787364706 + -elcefc- energy = 0.238762109650 + -allefc- energy = -0.284025255056 + -solnrg- energy = -0.142012627528 + -ecos - energy = -0.380774737178 Alternative 1 - -atmefc- energy = -0.617229665997 - -elcefc- energy = 0.308524638676 - -efcefc- energy = 0.154352513661 + -atmefc- energy = -0.567818985955 + -elcefc- energy = 0.264641216518 + -efcefc- energy = 0.151588884719 -lambda- energy = 0.000000000000 - -solnrg- energy = -0.154352513661 - -allefc- energy = -0.308705027321 -0.308705027321 - -ecos - energy = -0.462877152336 + -solnrg- energy = -0.151588884719 + -allefc- energy = -0.303177769437 -0.303177769437 + -ecos - energy = -0.416230101237 Alternative 2 - -atmefc- energy = -0.617229665997 - -elcefc- energy = 0.308524638676 - -allefc- energy = -0.308705027321 - -solnrg- energy = -0.154352513661 - -ecos - energy = -0.462877152336 - 3 -426.3284271139 1.01D-02 6.21D-03 11.3 + -atmefc- energy = -0.567818985955 + -elcefc- energy = 0.264641216518 + -allefc- energy = -0.303177769437 + -solnrg- energy = -0.151588884719 + -ecos - energy = -0.416230101237 + 2 -426.3264952665 1.48D-01 3.07D-02 2.2 Alternative 1 - -atmefc- energy = -0.629154303971 - -elcefc- energy = 0.319174735801 - -efcefc- energy = 0.154989784085 + -atmefc- energy = -0.617229803559 + -elcefc- energy = 0.308524239881 + -efcefc- energy = 0.154352781839 -lambda- energy = 0.000000000000 - -solnrg- energy = -0.154989784085 - -allefc- energy = -0.309979568171 -0.309979568171 - -ecos - energy = -0.474164519886 + -solnrg- energy = -0.154352781839 + -allefc- energy = -0.308705563678 -0.308705563678 + -ecos - energy = -0.462877021720 Alternative 2 - -atmefc- energy = -0.629154303971 - -elcefc- energy = 0.319174735801 - -allefc- energy = -0.309979568171 - -solnrg- energy = -0.154989784085 - -ecos - energy = -0.474164519886 - 4 -426.3284522616 2.50D-03 1.44D-03 14.2 + -atmefc- energy = -0.617229803559 + -elcefc- energy = 0.308524239881 + -allefc- energy = -0.308705563678 + -solnrg- energy = -0.154352781839 + -ecos - energy = -0.462877021720 + 3 -426.3284298177 1.01D-02 6.21D-03 2.5 Alternative 1 - -atmefc- energy = -0.632108564416 - -elcefc- energy = 0.321784191212 - -efcefc- energy = 0.155162186602 + -atmefc- energy = -0.629154303561 + -elcefc- energy = 0.319174228911 + -efcefc- energy = 0.154990037325 -lambda- energy = 0.000000000000 - -solnrg- energy = -0.155162186602 - -allefc- energy = -0.310324373204 -0.310324373204 - -ecos - energy = -0.476946377814 + -solnrg- energy = -0.154990037325 + -allefc- energy = -0.309980074650 -0.309980074650 + -ecos - energy = -0.474164266236 Alternative 2 - -atmefc- energy = -0.632108564416 - -elcefc- energy = 0.321784191212 - -allefc- energy = -0.310324373204 - -solnrg- energy = -0.155162186602 - -ecos - energy = -0.476946377814 - 5 -426.3284536748 6.38D-04 3.60D-04 17.4 + -atmefc- energy = -0.629154303561 + -elcefc- energy = 0.319174228911 + -allefc- energy = -0.309980074650 + -solnrg- energy = -0.154990037325 + -ecos - energy = -0.474164266236 + 4 -426.3284549660 2.50D-03 1.44D-03 2.8 Alternative 1 - -atmefc- energy = -0.632849341373 - -elcefc- energy = 0.322434416274 - -efcefc- energy = 0.155207462549 + -atmefc- energy = -0.632108550077 + -elcefc- energy = 0.321783673831 + -efcefc- energy = 0.155162438123 -lambda- energy = 0.000000000000 - -solnrg- energy = -0.155207462549 - -allefc- energy = -0.310414925099 -0.310414925099 - -ecos - energy = -0.477641878824 + -solnrg- energy = -0.155162438123 + -allefc- energy = -0.310324876246 -0.310324876246 + -ecos - energy = -0.476946111954 Alternative 2 - -atmefc- energy = -0.632849341373 - -elcefc- energy = 0.322434416274 - -allefc- energy = -0.310414925099 - -solnrg- energy = -0.155207462549 - -ecos - energy = -0.477641878824 - 6 -426.3284537653 1.62D-04 9.20D-05 20.7 + -atmefc- energy = -0.632108550077 + -elcefc- energy = 0.321783673831 + -allefc- energy = -0.310324876246 + -solnrg- energy = -0.155162438123 + -ecos - energy = -0.476946111954 + 5 -426.3284563792 6.38D-04 3.60D-04 3.1 Alternative 1 - -atmefc- energy = -0.633034801253 - -elcefc- energy = 0.322596881260 - -efcefc- energy = 0.155218959997 + -atmefc- energy = -0.632849325698 + -elcefc- energy = 0.322433897957 + -efcefc- energy = 0.155207713871 -lambda- energy = 0.000000000000 - -solnrg- energy = -0.155218959997 - -allefc- energy = -0.310437919993 -0.310437919993 - -ecos - energy = -0.477815841257 + -solnrg- energy = -0.155207713871 + -allefc- energy = -0.310415427741 -0.310415427741 + -ecos - energy = -0.477641611827 Alternative 2 - -atmefc- energy = -0.633034801253 - -elcefc- energy = 0.322596881260 - -allefc- energy = -0.310437919993 - -solnrg- energy = -0.155218959997 - -ecos - energy = -0.477815841257 - 7 -426.3284537711 4.17D-05 2.55D-05 22.7 + -atmefc- energy = -0.632849325698 + -elcefc- energy = 0.322433897957 + -allefc- energy = -0.310415427741 + -solnrg- energy = -0.155207713871 + -ecos - energy = -0.477641611827 + 6 -426.3284564697 1.62D-04 9.20D-05 3.4 + Alternative 1 + -atmefc- energy = -0.633034785697 + -elcefc- energy = 0.322596363136 + -efcefc- energy = 0.155219211281 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.155219211281 + -allefc- energy = -0.310438422561 -0.310438422561 + -ecos - energy = -0.477815574417 + Alternative 2 + -atmefc- energy = -0.633034785697 + -elcefc- energy = 0.322596363136 + -allefc- energy = -0.310438422561 + -solnrg- energy = -0.155219211281 + -ecos - energy = -0.477815574417 + 7 -426.3284564756 4.17D-05 2.55D-05 3.6 COSMO solvation results ----------------------- - gas phase energy = -426.1938243804 - sol phase energy = -426.3284537711 - (electrostatic) solvation energy = 0.1346293908 ( 84.48 kcal/mol) + gas phase energy = -426.1938269957 + sol phase energy = -426.3284564756 + (electrostatic) solvation energy = 0.1346294798 ( 84.48 kcal/mol) Final RHF results ------------------ - Total SCF energy = -426.328453771148 - One-electron energy = -969.113622922758 - Two-electron energy = 353.462530373767 + Total SCF energy = -426.328456475565 + One-electron energy = -969.113622688058 + Two-electron energy = 353.462527167810 Nuclear repulsion energy = 189.800454619100 - COSMO energy = -0.477815841257 + COSMO energy = -0.477815574417 - Time for solution = 22.2s + Time for solution = 3.2s Final eigenvalues @@ -700,15 +713,15 @@ task scf gradient ------------------------------------- Vector 10 Occ=2.000000D+00 E=-1.350241D+00 - MO Center= -1.5D-16, 1.4D-13, 4.1D-02, r^2= 1.2D+00 + MO Center= 1.2D-16, 2.9D-13, 4.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.317591 2 O s 40 0.317591 3 O s - 21 0.286039 2 O s 36 0.286039 3 O s - 51 0.214430 4 C s + 25 0.317583 2 O s 40 0.317583 3 O s + 21 0.286041 2 O s 36 0.286041 3 O s + 51 0.214429 4 C s Vector 11 Occ=2.000000D+00 E=-1.234381D+00 - MO Center= -1.3D-16, -1.3D-13, -2.4D-02, r^2= 1.5D+00 + MO Center= 1.1D-16, -2.9D-13, -2.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.402586 2 O s 40 -0.402586 3 O s @@ -716,75 +729,75 @@ task scf gradient 53 -0.178474 4 C py 20 -0.156578 2 O s 35 0.156578 3 O s - Vector 12 Occ=2.000000D+00 E=-9.589723D-01 - MO Center= -1.4D-16, -1.0D-13, 1.4D+00, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-9.589724D-01 + MO Center= -7.1D-17, 5.5D-15, 1.4D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.326324 5 C s 66 0.316034 5 C s - 54 0.230589 4 C pz 51 0.213740 4 C s + 70 0.326336 5 C s 66 0.316035 5 C s + 54 0.230589 4 C pz 51 0.213741 4 C s 65 -0.175813 5 C s - Vector 13 Occ=2.000000D+00 E=-6.987698D-01 - MO Center= 3.8D-17, 1.1D-14, 8.0D-01, r^2= 3.0D+00 + Vector 13 Occ=2.000000D+00 E=-6.987696D-01 + MO Center= -1.4D-16, 1.2D-13, 8.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 -0.259277 4 C s 25 0.238482 2 O s - 40 0.238482 3 O s 23 -0.207481 2 O py - 38 0.207481 3 O py 55 -0.197213 4 C s - 69 0.197384 5 C pz + 51 -0.259277 4 C s 25 0.238485 2 O s + 40 0.238485 3 O s 23 -0.207481 2 O py + 38 0.207481 3 O py 55 -0.197223 4 C s + 69 0.197385 5 C pz - Vector 14 Occ=2.000000D+00 E=-6.105004D-01 - MO Center= 1.0D-16, -9.3D-12, 9.3D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-6.105008D-01 + MO Center= 8.7D-17, 2.5D-12, 9.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 0.303992 4 C pz 69 -0.282472 5 C pz + 54 0.303990 4 C pz 69 -0.282472 5 C pz 23 -0.256622 2 O py 38 0.256622 3 O py 27 -0.181817 2 O py 42 0.181817 3 O py - Vector 15 Occ=2.000000D+00 E=-6.091097D-01 - MO Center= 5.7D-16, 8.9D-12, 6.6D-01, r^2= 2.7D+00 + Vector 15 Occ=2.000000D+00 E=-6.091094D-01 + MO Center= 3.3D-16, -2.3D-12, 6.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.289285 4 C py 24 -0.259862 2 O pz 39 0.259862 3 O pz 68 0.247024 5 C py - 28 -0.181398 2 O pz 43 0.181398 3 O pz + 28 -0.181397 2 O pz 43 0.181397 3 O pz - Vector 16 Occ=2.000000D+00 E=-5.586169D-01 - MO Center= -1.9D-16, -7.4D-14, 1.7D-01, r^2= 1.8D+00 + Vector 16 Occ=2.000000D+00 E=-5.586167D-01 + MO Center= 2.4D-16, 3.1D-13, 1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.335721 2 O px 37 0.335721 3 O px 52 0.275301 4 C px 26 0.244736 2 O px 41 0.244736 3 O px - Vector 17 Occ=2.000000D+00 E=-5.051859D-01 - MO Center= 2.2D-16, 1.2D-13, 1.4D+00, r^2= 2.8D+00 + Vector 17 Occ=2.000000D+00 E=-5.051858D-01 + MO Center= -1.1D-16, -9.5D-14, 1.4D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.339788 5 C py 80 -0.205024 6 H s 82 0.205024 7 H s 53 -0.193932 4 C py - 81 -0.186406 6 H s 83 0.186406 7 H s + 81 -0.186410 6 H s 83 0.186410 7 H s 24 0.170551 2 O pz 39 -0.170551 3 O pz 23 0.168429 2 O py 38 0.168429 3 O py - Vector 18 Occ=2.000000D+00 E=-4.658814D-01 - MO Center= 1.8D-16, 1.2D-12, 2.3D-01, r^2= 2.3D+00 + Vector 18 Occ=2.000000D+00 E=-4.658817D-01 + MO Center= -6.5D-17, -7.4D-14, 2.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.365619 2 O pz 39 0.365619 3 O pz - 28 0.287913 2 O pz 43 0.287913 3 O pz - 69 0.235567 5 C pz 54 -0.228603 4 C pz - 6 -0.189356 1 Mg s + 28 0.287918 2 O pz 43 0.287918 3 O pz + 69 0.235569 5 C pz 54 -0.228604 4 C pz + 6 -0.189343 1 Mg s - Vector 19 Occ=2.000000D+00 E=-4.271628D-01 - MO Center= 9.1D-15, 1.1D-13, -1.2D-01, r^2= 1.9D+00 + Vector 19 Occ=2.000000D+00 E=-4.271626D-01 + MO Center= -3.9D-16, -2.4D-13, -1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.436342 2 O px 37 -0.436342 3 O px 26 0.375587 2 O px 41 -0.375587 3 O px - Vector 20 Occ=2.000000D+00 E=-4.260658D-01 - MO Center= -9.1D-15, -8.9D-13, -2.0D-02, r^2= 2.2D+00 + Vector 20 Occ=2.000000D+00 E=-4.260656D-01 + MO Center= -7.8D-16, -1.9D-13, -2.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.370055 2 O py 38 0.370055 3 O py @@ -792,119 +805,119 @@ task scf gradient 24 -0.251247 2 O pz 39 0.251247 3 O pz 28 -0.200502 2 O pz 43 0.200502 3 O pz - Vector 21 Occ=2.000000D+00 E=-2.870438D-01 - MO Center= 2.5D-16, -3.5D-14, 1.3D+00, r^2= 2.1D+00 + Vector 21 Occ=2.000000D+00 E=-2.870435D-01 + MO Center= -3.6D-17, -6.2D-14, 1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.439718 5 C px 67 0.422916 5 C px + 71 0.439719 5 C px 67 0.422915 5 C px 52 0.220786 4 C px 22 -0.208573 2 O px 37 -0.208573 3 O px 26 -0.197058 2 O px 41 -0.197058 3 O px - Vector 22 Occ=0.000000D+00 E= 6.233972D-02 - MO Center= -1.2D-14, -4.3D-14, -2.7D+00, r^2= 5.3D+00 + Vector 22 Occ=0.000000D+00 E= 6.233976D-02 + MO Center= 1.4D-15, -4.6D-14, -2.7D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.154461 1 Mg s 13 -0.429082 1 Mg pz + 10 1.154467 1 Mg s 13 -0.429078 1 Mg pz 2 -0.184166 1 Mg s Vector 23 Occ=0.000000D+00 E= 1.054134D-01 - MO Center= 1.4D-14, -9.4D-16, -1.7D+00, r^2= 9.3D+00 + MO Center= 2.6D-15, 6.0D-15, -1.7D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.133710 1 Mg px 56 -0.155973 4 C px - Vector 24 Occ=0.000000D+00 E= 1.167009D-01 - MO Center= -1.3D-16, 3.1D-14, -1.8D+00, r^2= 9.7D+00 + Vector 24 Occ=0.000000D+00 E= 1.167008D-01 + MO Center= -3.0D-17, -1.0D-13, -1.8D+00, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.221243 1 Mg py 8 -0.216974 1 Mg py + 12 1.221243 1 Mg py 8 -0.216972 1 Mg py - Vector 25 Occ=0.000000D+00 E= 1.386862D-01 - MO Center= 5.8D-16, -6.8D-14, -8.1D-01, r^2= 1.0D+01 + Vector 25 Occ=0.000000D+00 E= 1.386858D-01 + MO Center= -4.9D-15, 1.6D-13, -8.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.378809 1 Mg pz 10 1.114236 1 Mg s - 55 -0.483806 4 C s 6 -0.436514 1 Mg s - 70 -0.319859 5 C s 9 -0.271231 1 Mg pz - 25 -0.226847 2 O s 40 -0.226847 3 O s - 58 0.170342 4 C pz + 13 1.378804 1 Mg pz 10 1.114237 1 Mg s + 55 -0.483765 4 C s 6 -0.436510 1 Mg s + 70 -0.319919 5 C s 9 -0.271206 1 Mg pz + 25 -0.226852 2 O s 40 -0.226852 3 O s + 58 0.170390 4 C pz - Vector 26 Occ=0.000000D+00 E= 2.757001D-01 - MO Center= 5.9D-14, -2.7D-14, -2.4D+00, r^2= 4.9D+00 + Vector 26 Occ=0.000000D+00 E= 2.756984D-01 + MO Center= 4.2D-14, 1.7D-13, -2.4D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -1.492207 1 Mg s 6 1.448818 1 Mg s - 9 -0.671526 1 Mg pz 13 0.368870 1 Mg pz - 14 0.202042 1 Mg dxx 58 -0.192845 4 C pz + 10 -1.492205 1 Mg s 6 1.448835 1 Mg s + 9 -0.671511 1 Mg pz 13 0.368869 1 Mg pz + 14 0.202036 1 Mg dxx 58 -0.192849 4 C pz - Vector 27 Occ=0.000000D+00 E= 2.764933D-01 - MO Center= -6.4D-14, -1.8D-14, 9.9D-01, r^2= 2.4D+00 + Vector 27 Occ=0.000000D+00 E= 2.764934D-01 + MO Center= -4.0D-14, 6.9D-15, 9.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.840963 4 C px 71 -0.701310 5 C px + 56 0.840963 4 C px 71 -0.701311 5 C px 52 0.488357 4 C px 26 -0.301553 2 O px 41 -0.301553 3 O px 67 -0.241120 5 C px - 7 -0.193687 1 Mg px 22 -0.189407 2 O px - 37 -0.189407 3 O px 11 0.158129 1 Mg px + 7 -0.193686 1 Mg px 22 -0.189407 2 O px + 37 -0.189407 3 O px 11 0.158128 1 Mg px - Vector 28 Occ=0.000000D+00 E= 3.220643D-01 - MO Center= -1.0D-15, 1.4D-11, 2.5D+00, r^2= 3.8D+00 + Vector 28 Occ=0.000000D+00 E= 3.220626D-01 + MO Center= 3.7D-16, 5.4D-12, 2.5D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 2.079954 5 C s 81 -1.570286 6 H s - 83 -1.570286 7 H s 73 0.870767 5 C pz - 13 0.223400 1 Mg pz 69 0.209850 5 C pz - 55 0.163691 4 C s + 70 2.079618 5 C s 81 -1.570298 6 H s + 83 -1.570298 7 H s 73 0.870961 5 C pz + 13 0.223406 1 Mg pz 69 0.209850 5 C pz + 55 0.163832 4 C s - Vector 29 Occ=0.000000D+00 E= 3.343800D-01 - MO Center= 5.9D-16, -1.3D-11, 2.0D+00, r^2= 5.2D+00 + Vector 29 Occ=0.000000D+00 E= 3.343748D-01 + MO Center= 7.7D-16, -5.1D-12, 2.0D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 81 1.693497 6 H s 83 -1.693497 7 H s - 72 1.652390 5 C py 8 0.504829 1 Mg py - 12 -0.292562 1 Mg py 57 -0.293481 4 C py - 68 0.284261 5 C py 53 0.167818 4 C py + 81 1.693563 6 H s 83 -1.693563 7 H s + 72 1.652488 5 C py 8 0.504774 1 Mg py + 12 -0.292532 1 Mg py 57 -0.293579 4 C py + 68 0.284260 5 C py 53 0.167811 4 C py Vector 30 Occ=0.000000D+00 E= 3.578544D-01 - MO Center= -3.3D-15, 5.1D-15, -1.6D+00, r^2= 4.3D+00 + MO Center= -7.6D-16, 6.7D-15, -1.6D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.408427 1 Mg px 11 -0.823107 1 Mg px - 3 -0.271530 1 Mg px 16 -0.190727 1 Mg dxz + 3 -0.271530 1 Mg px 16 -0.190728 1 Mg dxz - Vector 31 Occ=0.000000D+00 E= 3.997472D-01 - MO Center= -1.1D-15, -2.6D-13, -1.4D+00, r^2= 6.2D+00 + Vector 31 Occ=0.000000D+00 E= 3.997462D-01 + MO Center= -7.2D-18, -1.1D-13, -1.4D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.274654 1 Mg py 72 -0.791122 5 C py - 12 -0.762097 1 Mg py 81 -0.763758 6 H s - 83 0.763758 7 H s 18 -0.639364 1 Mg dyz - 57 0.423167 4 C py 25 0.261096 2 O s - 40 -0.261096 3 O s 4 -0.224590 1 Mg py + 8 1.274674 1 Mg py 72 -0.791093 5 C py + 12 -0.762110 1 Mg py 81 -0.763714 6 H s + 83 0.763714 7 H s 18 -0.639359 1 Mg dyz + 57 0.423196 4 C py 25 0.261124 2 O s + 40 -0.261124 3 O s 4 -0.224593 1 Mg py - Vector 32 Occ=0.000000D+00 E= 4.629756D-01 - MO Center= 2.8D-15, -3.6D-14, -1.4D+00, r^2= 4.4D+00 + Vector 32 Occ=0.000000D+00 E= 4.629772D-01 + MO Center= 2.4D-15, 4.2D-14, -1.4D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.014798 1 Mg pz 55 0.976321 4 C s - 14 0.731249 1 Mg dxx 13 -0.710779 1 Mg pz - 70 -0.707507 5 C s 6 0.655840 1 Mg s - 10 -0.598227 1 Mg s 19 -0.427345 1 Mg dzz - 73 0.368067 5 C pz 25 -0.193783 2 O s + 9 1.014758 1 Mg pz 55 0.975854 4 C s + 14 0.731267 1 Mg dxx 13 -0.710778 1 Mg pz + 70 -0.707149 5 C s 6 0.655806 1 Mg s + 10 -0.598209 1 Mg s 19 -0.427379 1 Mg dzz + 73 0.367766 5 C pz 25 -0.193727 2 O s - Vector 33 Occ=0.000000D+00 E= 4.951408D-01 - MO Center= 1.2D-16, 2.8D-14, 1.6D+00, r^2= 4.0D+00 + Vector 33 Occ=0.000000D+00 E= 4.951404D-01 + MO Center= 5.8D-16, 3.6D-13, 1.6D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 4.271442 4 C s 70 -2.939273 5 C s - 73 2.650406 5 C pz 58 1.693555 4 C pz - 25 -0.579827 2 O s 40 -0.579827 3 O s - 27 -0.297658 2 O py 42 0.297658 3 O py - 17 0.290060 1 Mg dyy 28 -0.270921 2 O pz + 55 4.271542 4 C s 70 -2.939530 5 C s + 73 2.650557 5 C pz 58 1.693779 4 C pz + 25 -0.579731 2 O s 40 -0.579731 3 O s + 27 -0.297611 2 O py 42 0.297611 3 O py + 17 0.290016 1 Mg dyy 28 -0.270920 2 O pz - Vector 34 Occ=0.000000D+00 E= 5.280144D-01 - MO Center= -1.9D-15, -5.9D-15, -1.6D+00, r^2= 2.8D+00 + Vector 34 Occ=0.000000D+00 E= 5.280143D-01 + MO Center= -1.9D-15, -1.1D-14, -1.6D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.839351 1 Mg dxy 26 0.183257 2 O px @@ -941,16 +954,19 @@ task scf gradient - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 42.000000 - 1 1 0 0 -0.000000 0.000000 0.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -5.369580 0.000000 0.000000 + 1 0 0 1 -5.369584 0.000000 0.000000 - 2 2 0 0 -22.490880 0.000000 0.000000 + 2 2 0 0 -22.490884 0.000000 0.000000 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -29.379935 0.000000 77.702320 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -29.379941 0.000000 77.702320 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.213930 0.000000 243.895748 + 2 0 0 2 -8.213902 0.000000 243.895748 + + + Parallel integral file used 69 records with 0 large values NWChem Gradients Module ----------------------- @@ -969,67 +985,67 @@ nuclear repulsion gradient 0.000000 -1.659115 -1.746625 weighted density gradient - -0.000000 -0.000000 0.010582 - 0.000000 0.237792 0.129579 - -0.000000 -0.237792 0.129579 - -0.000000 -0.000000 0.076962 - -0.000000 0.000000 -0.181176 - 0.000000 0.163417 -0.082763 - 0.000000 -0.163417 -0.082763 + 0.000000 0.000000 0.010565 + -0.000000 0.237796 0.129581 + 0.000000 -0.237796 0.129581 + 0.000000 0.000000 0.076931 + -0.000000 0.000000 -0.181131 + -0.000000 0.163415 -0.082764 + 0.000000 -0.163415 -0.082764 kinetic energy gradient - 0.000000 0.000000 -34.520096 - -0.000000 -32.467587 -1.628486 - 0.000000 32.467587 -1.628486 - 0.000000 0.000000 5.818025 - 0.000000 -0.000000 23.772781 - -0.000000 -4.767362 4.093131 - 0.000000 4.767362 4.093131 + -0.000000 -0.000000 -34.520251 + 0.000000 -32.467553 -1.628475 + -0.000000 32.467553 -1.628475 + 0.000000 0.000000 5.818673 + 0.000000 -0.000000 23.772241 + 0.000000 -4.767336 4.093143 + -0.000000 4.767336 4.093143 2-electron gradient - -0.000000 -0.000000 15.740578 - 0.000000 16.430580 1.129523 - -0.000000 -16.430580 1.129523 - -0.000000 -0.000000 0.107507 - -0.000000 0.000000 -13.558933 - 0.000000 2.961326 -2.274099 - -0.000000 -2.961326 -2.274099 + 0.000000 0.000000 15.740758 + -0.000000 16.430539 1.129497 + 0.000000 -16.430539 1.129497 + -0.000000 -0.000000 0.106889 + -0.000000 0.000000 -13.558432 + -0.000000 2.961297 -2.274104 + 0.000000 -2.961297 -2.274104 nuclear-cosmo charge gradient - 0.000000 -0.000000 -0.532309 - -0.000000 0.244363 0.302046 - -0.000000 -0.244363 0.302046 + -0.000000 -0.000000 -0.532310 + 0.000000 0.244363 0.302046 + 0.000000 -0.244363 0.302046 -0.000000 -0.000000 0.126623 - 0.000000 -0.000000 -0.194275 - 0.000000 0.002616 -0.002065 - -0.000000 -0.002616 -0.002065 + 0.000000 0.000000 -0.194275 + -0.000000 0.002616 -0.002066 + -0.000000 -0.002616 -0.002066 electron-cosmo charge gradient - -0.000000 0.000000 0.609793 - 0.000000 -0.238461 -0.350054 - 0.000000 0.238461 -0.350054 - 0.000000 0.000000 -0.134863 - -0.000000 -0.000000 0.204101 - -0.000000 -0.018270 0.010539 - 0.000000 0.018270 0.010539 + 0.000000 0.000000 0.609793 + -0.000000 -0.238460 -0.350054 + -0.000000 0.238460 -0.350054 + 0.000000 0.000000 -0.134861 + -0.000000 -0.000000 0.204097 + 0.000000 -0.018270 0.010539 + -0.000000 0.018270 0.010539 cosmo charge-cosmo charge gradient - -0.000000 0.000000 -0.017904 - 0.000000 -0.002268 0.008788 - 0.000000 0.002268 0.008788 + 0.000000 0.000000 -0.017904 + -0.000000 -0.002268 0.008788 + -0.000000 0.002268 0.008788 -0.000000 -0.000000 0.001724 0.000000 -0.000000 -0.001408 - 0.000000 -0.000008 0.000006 - -0.000000 0.000008 0.000006 + -0.000000 -0.000008 0.000006 + 0.000000 0.000008 0.000006 total RHF gradient - 0.000000 -0.000000 0.056890 - -0.000000 -0.008798 -0.034458 - -0.000000 0.008798 -0.034458 - 0.000000 0.000000 0.032891 - 0.000000 0.000000 -0.017111 - 0.000000 0.000835 -0.001877 - -0.000000 -0.000835 -0.001877 + -0.000000 -0.000000 0.056898 + -0.000000 -0.008801 -0.034470 + 0.000000 0.008801 -0.034470 + -0.000000 -0.000000 0.032893 + -0.000000 -0.000000 -0.017109 + 0.000000 0.000830 -0.001871 + 0.000000 -0.000830 -0.001871 @@ -1037,23 +1053,23 @@ total RHF gradient atom coordinates gradient x y z x y z - 1 mg 0.000000 0.000000 -2.966741 0.000000 -0.000000 0.056890 - 2 o 0.000000 -2.114790 -0.224240 -0.000000 -0.008798 -0.034458 - 3 o 0.000000 2.114790 -0.224240 -0.000000 0.008798 -0.034458 - 4 c 0.000000 0.000000 1.218908 0.000000 0.000000 0.032891 - 5 c 0.000000 0.000000 3.729953 0.000000 0.000000 -0.017111 - 6 h 0.000000 -1.752848 4.747782 0.000000 0.000835 -0.001877 - 7 h 0.000000 1.752848 4.747782 -0.000000 -0.000835 -0.001877 + 1 mg 0.000000 0.000000 -2.966741 -0.000000 -0.000000 0.056898 + 2 o 0.000000 -2.114790 -0.224240 -0.000000 -0.008801 -0.034470 + 3 o 0.000000 2.114790 -0.224240 0.000000 0.008801 -0.034470 + 4 c 0.000000 0.000000 1.218908 -0.000000 -0.000000 0.032893 + 5 c 0.000000 0.000000 3.729953 -0.000000 -0.000000 -0.017109 + 6 h 0.000000 -1.752848 4.747782 0.000000 0.000830 -0.001871 + 7 h 0.000000 1.752848 4.747782 0.000000 -0.000830 -0.001871 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.03 | 2.36 | + | CPU | 0.05 | 3.37 | ---------------------------------------- - | WALL | 0.03 | 2.36 | + | WALL | 0.05 | 3.37 | ---------------------------------------- - Task times cpu: 25.1s wall: 25.1s + Task times cpu: 7.1s wall: 7.1s NWChem Input Module @@ -1065,17 +1081,6 @@ total RHF gradient No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 844 844 8.06e+04 4512 7856 0 0 2135 -number of processes/call 8.16e+13 7.95e+14 3.51e+14 0.00e+00 0.00e+00 -bytes total: 4.47e+07 2.17e+07 7.89e+06 0.00e+00 0.00e+00 1.71e+04 -bytes remote: 4.73e+06 5.52e+05 7.17e+05 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 595768 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1084,11 +1089,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 20 31 + maximum number of blocks 21 31 current total bytes 0 0 - maximum total bytes 80136 32932328 - maximum total K-bytes 81 32933 - maximum total M-bytes 1 33 + maximum total bytes 50891408 32932312 + maximum total K-bytes 50892 32933 + maximum total M-bytes 51 33 CITATION @@ -1124,24 +1129,24 @@ MA usage statistics: AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 25.2s wall: 25.2s + Total times cpu: 7.2s wall: 7.2s diff --git a/QA/tests/cosmo_h2o/cosmo_h2o.out b/QA/tests/cosmo_h2o/cosmo_h2o.out index 65cf6137b3..6e9377d0ff 100644 --- a/QA/tests/cosmo_h2o/cosmo_h2o.out +++ b/QA/tests/cosmo_h2o/cosmo_h2o.out @@ -1,5 +1,5 @@ - argument 1 = /home/edo/nwchem/nwchem.oct/QA/tests/cosmo_h2o/cosmo_h2o.nw - + argument 1 = /data/edo/nwchem/nwchemgit//QA/tests/cosmo_h2o/cosmo_h2o.nw + ============================== echo of input deck ============================== @@ -32,26 +32,26 @@ task scf energy - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -68,20 +68,20 @@ task scf energy --------------- hostname = durian - program = /home/edo/nwchem/nwchem.oct/bin/LINUX64/nwchem - date = Fri Oct 14 09:23:33 2022 + program = /data/edo/nwchem/nwchemgit//bin/LINUX64/nwchem + date = Wed Aug 9 15:56:58 2023 - compiled = Fri_Oct_14_09:23:25_2022 - source = /home/edo/nwchem/nwchem.oct - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-2075-g1766b18b9d - ga revision = 5.8.1 + compiled = Wed_Aug_09_15:56:44_2023 + source = /data/edo/nwchem/nwchemgit/ + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-607-gcbfe8f42cb + ga revision = 5.8.0 use scalapack = T - input = /home/edo/nwchem/nwchem.oct/QA/tests/cosmo_h2o/cosmo_h2o.nw + input = /data/edo/nwchem/nwchemgit//QA/tests/cosmo_h2o/cosmo_h2o.nw prefix = cosmo_h2o_dat. data base = ./cosmo_h2o_dat.db status = startup - nproc = 1 + nproc = 3 time left = -1s @@ -89,27 +89,27 @@ task scf energy Memory information ------------------ - heap = 283637706 doubles = 2164.0 Mbytes - stack = 283637709 doubles = 2164.0 Mbytes - global = 162078691 doubles = 1236.6 Mbytes (distinct from heap & stack) - total = 729354106 doubles = 5564.5 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + h2o --- @@ -120,47 +120,27 @@ task scf energy ------ auto-z ------ - nzvar 3 - ndim 9 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 - 1 2 3 4 5 6 - 1 2.0000 -1.0167 0.0000 0.0000 0.0000 0.0000 - 2 -0.2687 -1.0167 0.0000 0.0000 0.0000 0.0000 - 3 -1.0167 5.0550 0.0000 0.0000 0.0000 0.0000 - 4 -0.2687 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 -1.0167 0.0000 0.0000 0.0000 0.0000 0.0000 - no constraints, skipping 0.000000000000000 - nzvar 3 - ndim 9 - 1 2 3 4 5 6 - 1 2.0000 -1.0167 0.0000 0.0000 0.0000 0.0000 - 2 -0.2687 -1.0167 0.0000 0.0000 0.0000 0.0000 - 3 -1.0167 5.0550 0.0000 0.0000 0.0000 0.0000 - 4 -0.2687 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 -1.0167 0.0000 0.0000 0.0000 0.0000 0.0000 - no constraints, skipping 0.000000000000000 - - Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 o 8.0000 0.00000000 0.00000000 -0.04860203 2 h 1.0000 0.75456554 0.00000000 0.52430107 3 h 1.0000 -0.75456554 0.00000000 0.52430107 - + Atomic Mass ----------- - + o 15.994910 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.2874668371 @@ -169,21 +149,21 @@ task scf energy X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 1.2468145009 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.94741 2 Stretch 1 3 0.94741 3 Bend 2 1 3 105.58490 - - + + XYZ format geometry ------------------- 3 @@ -191,7 +171,7 @@ task scf energy o 0.00000000 0.00000000 -0.04860203 h 0.75456554 0.00000000 0.52430107 h -0.75456554 0.00000000 0.52430107 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -229,21 +209,21 @@ task scf energy 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + h (Hydrogen) ------------ Exponent Coefficients @@ -251,11 +231,11 @@ task scf energy 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + 3 P 1.10000000E+00 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -266,19 +246,19 @@ task scf energy h 6-31g** 3 5 2s1p - + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 + solvname_short: unkn + solvname_long: unknown + dielec: 78.0000 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 + dielectric constant -eps- = 78.00 + screen = (eps-1)/(eps ) = 0.98718 surface charge correction = lagrangian solvent accessible surface @@ -315,11 +295,11 @@ task scf energy NWChem SCF Module ----------------- - - + + h2o - - + + ao basis = "ao basis" functions = 25 @@ -342,17 +322,15 @@ task scf energy h 6-31g** 3 5 2s1p - max2e 1296 - mem2 54080 - Forming initial guess at 2.1s + Forming initial guess at 0.1s + - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.75081731 - + Non-variational initial energy ------------------------------ @@ -361,9 +339,9 @@ task scf energy 2-e energy = 36.655964 HOMO = -0.474852 LUMO = 0.117559 - - Starting SCF solution at 2.2s + + Starting SCF solution at 0.1s @@ -377,42 +355,54 @@ task scf energy COSMO gas phase + #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./cosmo_h2o_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 96736 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9892268445 8.38D-01 3.47D-01 0.8 - 2 -76.0214334272 1.75D-01 9.15D-02 1.0 - 3 -76.0235574624 1.41D-02 7.51D-03 1.2 - 4 -76.0235721772 1.96D-04 7.59D-05 1.4 - 5 -76.0235721797 7.16D-06 3.64D-06 1.6 + 1 -75.9892268445 8.38D-01 3.47D-01 0.3 + 2 -76.0214334273 1.75D-01 9.15D-02 0.3 + 3 -76.0235574625 1.41D-02 7.51D-03 0.3 + 4 -76.0235721772 1.96D-04 7.59D-05 0.4 + 5 -76.0235721798 7.16D-06 3.64D-06 0.4 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0400465994 1.54D-01 6.86D-02 1.6 - 2 -76.0426135645 2.90D-02 1.60D-02 1.8 - 3 -76.0427427664 5.05D-03 2.49D-03 2.1 - 4 -76.0427453653 7.90D-04 3.91D-04 2.4 - 5 -76.0427454269 1.23D-04 6.13D-05 2.7 - 6 -76.0427454284 1.94D-05 9.38D-06 2.9 + 1 -76.0400455079 1.54D-01 6.86D-02 0.4 + 2 -76.0426121158 2.90D-02 1.60D-02 0.4 + 3 -76.0427412902 5.05D-03 2.49D-03 0.4 + 4 -76.0427438882 7.90D-04 3.91D-04 0.5 + 5 -76.0427439498 1.23D-04 6.13D-05 0.5 + 6 -76.0427439513 1.94D-05 9.38D-06 0.5 COSMO solvation results ----------------------- - gas phase energy = -76.0235721797 - sol phase energy = -76.0427454284 - (electrostatic) solvation energy = 0.0191732487 ( 12.03 kcal/mol) + gas phase energy = -76.0235721798 + sol phase energy = -76.0427439513 + (electrostatic) solvation energy = 0.0191717715 ( 12.03 kcal/mol) Final RHF results ------------------ - Total SCF energy = -76.042745428434 - One-electron energy = -123.585519625103 - Two-electron energy = 38.056111968950 + Total SCF energy = -76.042743951305 + One-electron energy = -123.585495564009 + Two-electron energy = 38.056104668153 Nuclear repulsion energy = 9.287466837077 - COSMO energy = 0.199195390642 + COSMO energy = 0.199180107474 - Time for solution = 2.2s + Time for solution = 0.4s Final eigenvalues @@ -434,122 +424,122 @@ task scf energy 13 1.4120 14 1.7968 15 1.8125 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.352713D+00 - MO Center= -8.2D-16, 2.0D-17, 1.1D-01, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-1.352712D+00 + MO Center= 1.9D-16, -3.8D-17, 1.1D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.472002 1 O s 6 0.433840 1 O s + 2 0.472002 1 O s 6 0.433839 1 O s 1 -0.212229 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.158332D-01 - MO Center= -3.0D-16, 2.3D-17, 1.5D-01, r^2= 7.4D-01 + + Vector 3 Occ=2.000000D+00 E=-7.158327D-01 + MO Center= 9.5D-16, -5.1D-18, 1.5D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.511141 1 O px 7 0.295741 1 O px + 3 0.511141 1 O px 7 0.295739 1 O px 16 0.234072 2 H s 21 -0.234072 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.880384D-01 - MO Center= -3.4D-16, 7.4D-18, -1.2D-01, r^2= 6.7D-01 + + Vector 4 Occ=2.000000D+00 E=-5.880368D-01 + MO Center= -6.9D-16, -2.7D-17, -1.2D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.560786 1 O pz 9 0.411264 1 O pz - 6 -0.310059 1 O s - - Vector 5 Occ=2.000000D+00 E=-5.141592D-01 - MO Center= -4.4D-17, -8.2D-17, -2.9D-02, r^2= 6.1D-01 + 5 0.560786 1 O pz 9 0.411263 1 O pz + 6 -0.310061 1 O s + + Vector 5 Occ=2.000000D+00 E=-5.141579D-01 + MO Center= -6.8D-17, 1.0D-16, -2.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.630959 1 O py 8 0.510022 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.368405D-01 - MO Center= 5.9D-14, 1.4D-17, 7.1D-01, r^2= 2.6D+00 + 4 0.630959 1 O py 8 0.510021 1 O py + + Vector 6 Occ=0.000000D+00 E= 2.368388D-01 + MO Center= 9.2D-14, 2.3D-17, 7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.392002 1 O s 17 -1.045533 2 H s - 22 -1.045533 3 H s 9 0.500024 1 O pz - 5 0.187091 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.321017D-01 - MO Center= -4.5D-14, -1.5D-20, 6.9D-01, r^2= 2.8D+00 + 6 1.392007 1 O s 17 -1.045534 2 H s + 22 -1.045534 3 H s 9 0.500025 1 O pz + 5 0.187093 1 O pz + + Vector 7 Occ=0.000000D+00 E= 3.320998D-01 + MO Center= -7.9D-14, -4.0D-19, 6.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.422440 2 H s 22 -1.422440 3 H s - 7 -0.847991 1 O px 3 -0.324946 1 O px - + 17 1.422441 2 H s 22 -1.422441 3 H s + 7 -0.847992 1 O px 3 -0.324946 1 O px + Vector 8 Occ=0.000000D+00 E= 1.011688D+00 - MO Center= -1.7D-15, 2.6D-17, 1.9D-01, r^2= 1.5D+00 + MO Center= 2.0D-14, -1.6D-17, 1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.774140 2 H s 21 -0.774140 3 H s - 17 -0.551931 2 H s 22 0.551931 3 H s - 7 -0.472768 1 O px 12 0.473756 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.074478D+00 - MO Center= 7.2D-15, 4.6D-16, -3.3D-01, r^2= 1.2D+00 + 17 -0.551934 2 H s 22 0.551934 3 H s + 7 -0.472761 1 O px 12 0.473756 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 1.074480D+00 + MO Center= 1.4D-14, -4.4D-16, -3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.922917 1 O s 5 0.783538 1 O pz - 9 -0.772611 1 O pz 2 -0.471655 1 O s - 10 -0.418745 1 O dxx 15 -0.274146 1 O dzz - 16 -0.234416 2 H s 21 -0.234416 3 H s - 17 0.181118 2 H s 22 0.181118 3 H s - + 6 0.922866 1 O s 5 0.783534 1 O pz + 9 -0.772601 1 O pz 2 -0.471628 1 O s + 10 -0.418743 1 O dxx 15 -0.274139 1 O dzz + 16 -0.234437 2 H s 21 -0.234437 3 H s + 17 0.181140 2 H s 22 0.181140 3 H s + Vector 10 Occ=0.000000D+00 E= 1.122583D+00 - MO Center= 2.1D-14, -2.3D-16, 3.1D-01, r^2= 1.6D+00 + MO Center= -2.0D-14, 1.6D-16, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.347485 1 O s 2 -0.770193 1 O s - 16 0.698779 2 H s 21 0.698779 3 H s - 17 -0.612168 2 H s 22 -0.612168 3 H s - 9 -0.409667 1 O pz 13 -0.376831 1 O dyy - 15 -0.205572 1 O dzz - - Vector 11 Occ=0.000000D+00 E= 1.147036D+00 - MO Center= 2.5D-16, 7.8D-16, -5.4D-02, r^2= 1.1D+00 + 6 1.347513 1 O s 2 -0.770208 1 O s + 16 0.698772 2 H s 21 0.698772 3 H s + 17 -0.612161 2 H s 22 -0.612161 3 H s + 9 -0.409692 1 O pz 13 -0.376834 1 O dyy + 15 -0.205581 1 O dzz + + Vector 11 Occ=0.000000D+00 E= 1.147038D+00 + MO Center= 2.5D-16, -8.1D-16, -5.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.042924 1 O py 4 0.966835 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.284829D+00 - MO Center= 2.3D-14, -9.6D-17, 2.8D-02, r^2= 1.6D+00 + + Vector 12 Occ=0.000000D+00 E= 1.284830D+00 + MO Center= 8.4D-15, -1.0D-16, 2.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.778658 1 O px 17 -1.029092 2 H s - 22 1.029092 3 H s 3 -0.877218 1 O px - 12 0.304936 1 O dxz 18 0.178825 2 H px + 7 1.778659 1 O px 17 -1.029088 2 H s + 22 1.029088 3 H s 3 -0.877218 1 O px + 12 0.304934 1 O dxz 18 0.178825 2 H px 23 0.178825 3 H px - + Vector 13 Occ=0.000000D+00 E= 1.411976D+00 - MO Center= -5.9D-14, -1.1D-15, 4.7D-01, r^2= 1.4D+00 + MO Center= -3.4D-14, 1.0D-15, 4.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.569532 1 O s 2 -1.391558 1 O s - 9 1.096136 1 O pz 17 -0.808816 2 H s - 22 -0.808816 3 H s 10 -0.586864 1 O dxx - 5 -0.434937 1 O pz 15 -0.350641 1 O dzz - 16 -0.322450 2 H s 21 -0.322450 3 H s - + 6 3.569534 1 O s 2 -1.391559 1 O s + 9 1.096134 1 O pz 17 -0.808815 2 H s + 22 -0.808815 3 H s 10 -0.586864 1 O dxx + 5 -0.434936 1 O pz 15 -0.350641 1 O dzz + 16 -0.322451 2 H s 21 -0.322451 3 H s + Vector 14 Occ=0.000000D+00 E= 1.796830D+00 - MO Center= -4.7D-17, -1.8D-16, 1.8D-01, r^2= 7.6D-01 + MO Center= 1.3D-15, 1.1D-16, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.181045 1 O dxy 19 0.342597 2 H py - 24 -0.342597 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.812538D+00 - MO Center= -8.6D-16, 1.6D-17, 5.3D-02, r^2= 8.1D-01 + 11 1.181043 1 O dxy 19 0.342598 2 H py + 24 -0.342598 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.812540D+00 + MO Center= 5.4D-16, -4.6D-17, 5.3D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.793915 1 O dzz 6 0.788856 1 O s - 9 0.441205 1 O pz 13 0.278397 1 O dyy - 2 -0.272959 1 O s 20 -0.254518 2 H pz - 25 -0.254518 3 H pz 10 0.248902 1 O dxx - 16 -0.217575 2 H s 21 -0.217575 3 H s - + 15 -0.793914 1 O dzz 6 0.788859 1 O s + 9 0.441208 1 O pz 13 0.278397 1 O dyy + 2 -0.272960 1 O s 20 -0.254519 2 H pz + 25 -0.254519 3 H pz 10 0.248901 1 O dxx + 16 -0.217576 2 H s 21 -0.217576 3 H s + center of mass -------------- @@ -560,7 +550,7 @@ task scf energy 2.098117097590 0.000000000000 0.000000000000 0.000000000000 6.196445222521 0.000000000000 0.000000000000 0.000000000000 4.098328124931 - + Mulliken analysis of the total density -------------------------------------- @@ -569,33 +559,36 @@ task scf energy 1 O 8 8.78 2.00 0.88 2.91 0.90 2.06 0.03 2 H 1 0.61 0.47 0.10 0.04 3 H 1 0.61 0.47 0.10 0.04 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 1.018221 0.000000 1.246815 - - 2 2 0 0 -2.857269 0.000000 4.066508 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 1.018208 0.000000 1.246815 + + 2 2 0 0 -2.857282 0.000000 4.066508 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.337293 0.000000 0.000000 + 2 0 2 0 -5.337291 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.146047 0.000000 2.030795 - + 2 0 0 2 -4.146053 0.000000 2.030795 + + + Parallel integral file used 3 records with 0 large values + + + Task times cpu: 0.5s wall: 0.5s + - Task times cpu: 2.3s wall: 2.3s - - NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -609,18 +602,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 20 26 + maximum number of blocks 21 26 current total bytes 0 0 - maximum total bytes 80136 22509640 - maximum total K-bytes 81 22510 - maximum total M-bytes 1 23 - - + maximum total bytes 1589312 22509608 + maximum total K-bytes 1590 22510 + maximum total M-bytes 2 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -646,15 +639,15 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, - H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, @@ -669,4 +662,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 3.0s wall: 4.4s + Total times cpu: 0.6s wall: 0.6s diff --git a/QA/tests/cosmo_params/cosmo_params.nw b/QA/tests/cosmo_params/cosmo_params.nw index 2f10921276..1c52df077d 100644 --- a/QA/tests/cosmo_params/cosmo_params.nw +++ b/QA/tests/cosmo_params/cosmo_params.nw @@ -13,11 +13,11 @@ basis end cosmo dielec 78.0 - parameters marat.par +# parameters marat.par rsolv 0.50 lineq 0 -# radius 1.40 -# 1.06 -# 1.16 + radius 1.40 + 1.06 + 1.16 end task dft energy From aaac48ce36704a47751bd646f36046bfc98ead23 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 21 Aug 2023 13:14:54 -0700 Subject: [PATCH 282/392] update after commit cc4b9a348ca8df2145948166b219595e6d236999 [ci skip] --- .../ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out | 637 +++++++++--------- 1 file changed, 322 insertions(+), 315 deletions(-) diff --git a/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out b/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out index 1d47e78e6b..de6886d712 100644 --- a/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out +++ b/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out @@ -1,5 +1,4 @@ - argument 1 = /Users/edo/nwchem/nwchem/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw - NWChem w/ OpenMP: maximum threads = 1 + argument 1 = /data/edo/nwchem/nwchem-symrot/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw @@ -58,7 +57,7 @@ task dft property - Northwest Computational Chemistry Package (NWChem) 7.0.1 + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- @@ -91,21 +90,21 @@ task dft property Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Sat Oct 22 17:57:49 2022 + hostname = durian + program = /data/edo/nwchem/nwchem-symrot/bin/LINUX64/nwchem + date = Mon Aug 21 13:09:52 2023 - compiled = Sat_Oct_22_17:54:05_2022 - source = /Users/edo/nwchem/nwchem - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-4191-g39d87d64de + compiled = Wed_Aug_16_15:41:23_2023 + source = /data/edo/nwchem/nwchem-symrot + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-664-g1840480707 ga revision = 5.8.0 use scalapack = T - input = /Users/edo/nwchem/nwchem/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw + input = /data/edo/nwchem/nwchem-symrot/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw prefix = ch3f_trans_cam_nmr. data base = ./ch3f_trans_cam_nmr.db status = startup - nproc = 3 + nproc = 2 time left = -1s @@ -113,10 +112,10 @@ task dft property Memory information ------------------ - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 26214394 doubles = 200.0 Mbytes + stack = 26214399 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -423,39 +422,39 @@ task dft property LUMO = 0.112239 WARNING: movecs_in_org=atomic not equal to movecs_in=./ch3f_trans_cam_nmr.movecs - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 Grid_pts file = ./ch3f_trans_cam_nmr.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 24 Max. recs in file = 337750284 + Max. records in memory = 35 Max. recs in file = 601830 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 54 + Heap Space remaining (MW): 25.78 25783634 Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -139.6531680978 -1.77D+02 1.43D-02 5.15D-01 0.4 - d= 0,ls=0.0,diis 2 -139.6666943315 -1.35D-02 7.27D-03 3.99D-01 0.6 - d= 0,ls=0.0,diis 3 -139.6973921440 -3.07D-02 1.42D-03 2.70D-02 0.9 - d= 0,ls=0.0,diis 4 -139.6990027108 -1.61D-03 3.72D-04 7.74D-04 1.1 - d= 0,ls=0.0,diis 5 -139.6990819583 -7.92D-05 7.21D-05 2.51D-05 1.3 + d= 0,ls=0.0,diis 1 -139.6531685439 -1.77D+02 1.43D-02 5.15D-01 1.1 + d= 0,ls=0.0,diis 2 -139.6666947897 -1.35D-02 7.27D-03 3.99D-01 1.5 + d= 0,ls=0.0,diis 3 -139.6973921509 -3.07D-02 1.42D-03 2.70D-02 1.9 + d= 0,ls=0.0,diis 4 -139.6990027165 -1.61D-03 3.72D-04 7.74D-04 2.3 + d= 0,ls=0.0,diis 5 -139.6990819633 -7.92D-05 7.21D-05 2.51D-05 2.7 Resetting Diis - d= 0,ls=0.0,diis 6 -139.6990844043 -2.45D-06 1.32D-05 1.15D-07 1.6 - d= 0,ls=0.0,diis 7 -139.6990844271 -2.28D-08 1.34D-06 4.44D-10 1.8 + d= 0,ls=0.0,diis 6 -139.6990844093 -2.45D-06 1.32D-05 1.15D-07 3.2 + d= 0,ls=0.0,diis 7 -139.6990844321 -2.28D-08 1.34D-06 4.43D-10 3.6 - Total DFT energy = -139.699084427076 - One electron energy = -266.574472995816 - Coulomb energy = 106.437400128924 - Exchange-Corr. energy = -16.979414155089 + Total DFT energy = -139.699084432126 + One electron energy = -266.574472973245 + Coulomb energy = 106.437400102950 + Exchange-Corr. energy = -16.979414156737 Nuclear repulsion energy = 37.417402594906 - Numeric. integr. density = 18.000000049088 + Numeric. integr. density = 18.000000078972 - Total iterative time = 1.7s + Total iterative time = 3.1s @@ -502,7 +501,7 @@ task dft property 24 0.222053 2 F px 16 0.179110 2 F px 3 0.175158 1 C px 11 0.175950 1 C px 28 0.143486 3 H s 27 0.128199 3 H s - 31 -0.071837 4 H s 34 -0.071824 5 H s + 31 -0.071830 4 H s 34 -0.071830 5 H s Vector 6 Occ=2.000000D+00 E=-5.580498D-01 MO Center= 8.8D-01, 3.0D+00, 5.4D+00, r^2= 1.4D+00 @@ -511,8 +510,8 @@ task dft property 8 0.276251 1 C py 21 0.255101 2 F py 25 0.222068 2 F py 17 0.179117 2 F py 4 0.175172 1 C py 12 0.175926 1 C py - 31 0.124318 4 H s 34 -0.124325 5 H s - 30 0.111094 4 H s 33 -0.111100 5 H s + 31 0.124321 4 H s 34 -0.124321 5 H s + 30 0.111097 4 H s 33 -0.111097 5 H s Vector 7 Occ=2.000000D+00 E=-5.478233D-01 MO Center= 1.0D+00, 3.0D+00, 5.9D+00, r^2= 1.3D+00 @@ -531,18 +530,18 @@ task dft property 24 0.390742 2 F px 20 0.370194 2 F px 16 0.267819 2 F px 28 -0.221693 3 H s 7 -0.187926 1 C px 3 -0.125322 1 C px - 27 -0.121756 3 H s 31 0.110880 4 H s - 34 0.110812 5 H s 29 -0.101773 3 H s + 27 -0.121756 3 H s 31 0.110845 4 H s + 34 0.110847 5 H s 29 -0.101773 3 H s Vector 9 Occ=2.000000D+00 E=-4.096568D-01 MO Center= 8.8D-01, 3.0D+00, 5.8D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.390737 2 F py 21 0.370189 2 F py - 17 0.267816 2 F py 31 -0.191974 4 H s - 34 0.192014 5 H s 8 -0.187936 1 C py - 4 -0.125344 1 C py 30 -0.105438 4 H s - 33 0.105460 5 H s 32 -0.088129 4 H s + 17 0.267816 2 F py 31 -0.191995 4 H s + 34 0.191994 5 H s 8 -0.187936 1 C py + 4 -0.125344 1 C py 30 -0.105449 4 H s + 33 0.105449 5 H s 32 -0.088138 4 H s Vector 10 Occ=0.000000D+00 E= 8.910683D-02 MO Center= 1.0D+00, 3.0D+00, 4.5D+00, r^2= 4.8D+00 @@ -559,7 +558,7 @@ task dft property Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.045475 3 H s 11 -1.093398 1 C px - 32 -1.023625 4 H s 35 -1.023619 5 H s + 32 -1.023622 4 H s 35 -1.023622 5 H s 7 -0.222174 1 C px 3 -0.169710 1 C px 24 0.099908 2 F px 27 0.027406 3 H s 16 0.026293 2 F px 20 0.025841 2 F px @@ -568,7 +567,7 @@ task dft property MO Center= 2.5D-01, 3.0D+00, 4.5D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.772386 4 H s 35 -1.772389 5 H s + 32 1.772388 4 H s 35 -1.772387 5 H s 12 -1.093389 1 C py 8 -0.222145 1 C py 4 -0.169701 1 C py 25 0.099892 2 F py 17 0.026288 2 F py 21 0.025836 2 F py @@ -598,7 +597,7 @@ task dft property Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.632102 1 C px 28 -1.319568 3 H s - 31 0.659365 4 H s 34 0.659367 5 H s + 31 0.659366 4 H s 34 0.659366 5 H s 24 -0.287424 2 F px 29 0.146612 3 H s 20 -0.096619 2 F px 27 -0.083114 3 H s 16 -0.082576 2 F px 32 -0.072780 4 H s @@ -668,9 +667,9 @@ task dft property Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.336470 2 F py 21 -0.785192 2 F py - 12 -0.736100 1 C py 31 0.289714 4 H s - 34 -0.289672 5 H s 17 -0.260422 2 F py - 32 0.117597 4 H s 35 -0.117579 5 H s + 12 -0.736100 1 C py 31 0.289693 4 H s + 34 -0.289693 5 H s 17 -0.260422 2 F py + 32 0.117588 4 H s 35 -0.117588 5 H s 8 -0.064254 1 C py Vector 23 Occ=0.000000D+00 E= 1.123726D+00 @@ -679,9 +678,9 @@ task dft property ----- ------------ --------------- ----- ------------ --------------- 24 1.336523 2 F px 20 -0.785195 2 F px 11 -0.736343 1 C px 28 0.334466 3 H s - 16 -0.260420 2 F px 31 -0.167457 4 H s - 34 -0.167531 5 H s 29 0.135688 3 H s - 32 -0.067987 4 H s 35 -0.068017 5 H s + 16 -0.260420 2 F px 31 -0.167494 4 H s + 34 -0.167494 5 H s 29 0.135688 3 H s + 32 -0.068002 4 H s 35 -0.068002 5 H s Vector 24 Occ=0.000000D+00 E= 1.768589D+00 MO Center= 1.0D+00, 3.0D+00, 6.0D+00, r^2= 1.3D+00 @@ -708,10 +707,10 @@ task dft property Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.761591 3 H s 27 -1.157671 3 H s - 29 -0.964085 3 H s 31 -0.881569 4 H s + 29 -0.964085 3 H s 31 -0.881570 4 H s 34 -0.881570 5 H s 7 -0.699941 1 C px - 30 0.579206 4 H s 33 0.579207 5 H s - 3 0.497458 1 C px 32 0.482013 4 H s + 30 0.579207 4 H s 33 0.579207 5 H s + 3 0.497458 1 C px 32 0.482014 4 H s Vector 27 Occ=0.000000D+00 E= 2.266080D+00 MO Center= 4.8D-01, 3.0D+00, 4.6D+00, r^2= 1.8D+00 @@ -738,7 +737,7 @@ task dft property Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.596594 1 C py 4 -1.258481 1 C py - 12 -1.093935 1 C py 30 -0.533662 4 H s + 12 -1.093935 1 C py 30 -0.533661 4 H s 33 0.533661 5 H s 31 0.417816 4 H s 34 -0.417816 5 H s 32 0.361254 4 H s 35 -0.361254 5 H s 25 0.044771 2 F py @@ -750,7 +749,7 @@ task dft property 7 1.596421 1 C px 3 -1.258423 1 C px 11 -1.093933 1 C px 27 -0.616197 3 H s 28 0.482529 3 H s 29 0.416795 3 H s - 30 0.308348 4 H s 33 0.308349 5 H s + 30 0.308349 4 H s 33 0.308349 5 H s 31 -0.241540 4 H s 34 -0.241540 5 H s Vector 31 Occ=0.000000D+00 E= 6.170269D+00 @@ -759,9 +758,9 @@ task dft property ----- ------------ --------------- ----- ------------ --------------- 21 1.412929 2 F py 17 -1.250932 2 F py 25 -0.630430 2 F py 12 0.275283 1 C py - 31 -0.078115 4 H s 34 0.078089 5 H s - 8 -0.070527 1 C py 32 -0.064125 4 H s - 35 0.064103 5 H s 4 0.050188 1 C py + 31 -0.078102 4 H s 34 0.078102 5 H s + 8 -0.070527 1 C py 32 -0.064114 4 H s + 35 0.064114 5 H s 4 0.050188 1 C py Vector 32 Occ=0.000000D+00 E= 6.170279D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 3.6D-01 @@ -771,7 +770,7 @@ task dft property 24 -0.630451 2 F px 11 0.275347 1 C px 28 -0.090149 3 H s 29 -0.074009 3 H s 7 -0.070529 1 C px 3 0.050188 1 C px - 31 0.045156 4 H s 34 0.045202 5 H s + 31 0.045179 4 H s 34 0.045179 5 H s Vector 33 Occ=0.000000D+00 E= 6.184786D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 3.7D-01 @@ -822,7 +821,7 @@ task dft property 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 1 1 0 0 -0.000104 -17.007586 -17.007586 34.015068 - 1 0 1 0 -0.000000 -51.022602 -51.022602 102.045203 + 1 0 1 0 0.000000 -51.022602 -51.022602 102.045203 1 0 0 1 -0.877410 -96.244978 -96.244978 191.612546 2 2 0 0 -8.793836 -39.366879 -39.366879 69.939923 @@ -830,7 +829,7 @@ task dft property 2 1 0 1 -1.658938 -181.877073 -181.877073 362.095208 2 0 2 0 -8.794159 -296.481929 -296.481929 584.169699 2 0 1 1 -4.974195 -545.629909 -545.629909 1086.285624 - 2 0 0 2 -28.059533 -1052.409029 -1052.409029 2076.758525 + 2 0 0 2 -28.059534 -1052.409029 -1052.409029 2076.758525 ----------------------------------------- @@ -838,6 +837,8 @@ task dft property ----------------------------------------- int_init: cando_txs set to always be F + fock_xcd3d: ctype 2 + fock_xc: ctype 4 NWChem CPHF Module ------------------ @@ -853,7 +854,8 @@ task dft property max iterations = 50 max subspace = 30 - SCF residual: 1.0895179956740881E-005 + fock_xc: ctype 1 + SCF residual: 1.0892218050936118E-005 Iterative solution of linear equations @@ -862,16 +864,21 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 6.8 + Start time 8.7 iter nsub residual time ---- ------ -------- --------- - 1 3 1.75D+00 7.6 - 2 6 1.37D-01 8.4 - 3 9 1.21D-02 9.1 - 4 12 8.45D-04 9.9 - 5 15 9.11D-05 10.7 + fock_xcd3d: ctype 2 + 1 3 1.75D+00 10.1 + fock_xcd3d: ctype 2 + 2 6 1.37D-01 11.6 + fock_xcd3d: ctype 2 + 3 9 1.21D-02 13.0 + fock_xcd3d: ctype 2 + 4 12 8.45D-04 14.4 + fock_xcd3d: ctype 2 + 5 15 9.11D-05 15.8 Wrote CPHF data to ./ch3f_trans_cam_nmr.shieldcphf @@ -880,8 +887,8 @@ Iterative solution of linear equations Atom: 1 C Diamagnetic 243.3144 -0.0000 0.0002 - -0.0000 243.3172 -0.0000 - 0.0002 -0.0000 257.0833 + -0.0000 243.3172 0.0000 + 0.0002 0.0000 257.0833 Paramagnetic -153.7288 -0.0009 -0.0160 @@ -908,8 +915,8 @@ Iterative solution of linear equations Atom: 2 F Diamagnetic - 464.5114 -0.0000 0.0011 - -0.0000 464.5118 -0.0000 + 464.5114 0.0000 0.0011 + 0.0000 464.5118 -0.0000 0.0011 -0.0000 494.1448 Paramagnetic @@ -927,7 +934,7 @@ Iterative solution of linear equations Principal Components and Axis System 1 2 3 - 493.8463 493.8268 415.0189 + 493.8464 493.8268 415.0189 1 0.8913 -0.4535 0.0003 2 0.4535 0.8913 -0.0001 @@ -937,9 +944,9 @@ Iterative solution of linear equations Atom: 3 H Diamagnetic - 35.6095 0.0000 -5.9841 - 0.0000 23.1593 -0.0000 - -5.9841 -0.0000 28.7129 + 35.6095 -0.0000 -5.9841 + -0.0000 23.1593 0.0000 + -5.9841 0.0000 28.7129 Paramagnetic -6.8812 -0.0002 3.1756 @@ -1023,7 +1030,7 @@ Iterative solution of linear equations - Task times cpu: 10.8s wall: 10.8s + Task times cpu: 15.9s wall: 15.9s NWChem Input Module @@ -1057,19 +1064,19 @@ Iterative solution of linear equations h 6-311G 3 3 3s + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 + solvname_short: unkn + solvname_long: unknown + dielec: 78.0000 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 + dielectric constant -eps- = 78.00 + screen = (eps-1)/(eps ) = 0.98718 surface charge correction = lagrangian solvent accessible surface @@ -1190,63 +1197,63 @@ Iterative solution of linear equations ch3f_trans_cam_nmr - Time after variat. SCF: 10.9 - Time prior to 1st pass: 10.9 + Time after variat. SCF: 16.1 + Time prior to 1st pass: 16.1 Grid_pts file = ./ch3f_trans_cam_nmr.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 24 Max. recs in file = 337750284 + Max. records in memory = 35 Max. recs in file = 601830 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 54 + Heap Space remaining (MW): 25.78 25783250 Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -139.6990844272 -1.77D+02 3.72D-07 5.94D-11 11.2 - d= 0,ls=0.0,diis 2 -139.6990844272 -8.73D-12 6.97D-08 4.41D-11 11.4 + d= 0,ls=0.0,diis 1 -139.6990844325 -1.77D+02 3.72D-07 5.93D-11 16.8 + d= 0,ls=0.0,diis 2 -139.6990844325 -8.84D-12 6.97D-08 4.41D-11 17.2 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 30 + Heap Space remaining (MW): 25.78 25782890 Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -139.7043987181 -5.31D-03 2.24D-03 2.14D-03 11.7 - d= 0,ls=0.0,diis 2 -139.7050233898 -6.25D-04 4.16D-04 1.02D-03 11.9 - d= 0,ls=0.0,diis 3 -139.7050864636 -6.31D-05 2.60D-04 2.29D-04 12.2 - d= 0,ls=0.0,diis 4 -139.7051054756 -1.90D-05 4.57D-05 2.16D-06 12.4 - d= 0,ls=0.0,diis 5 -139.7051057785 -3.03D-07 1.24D-05 6.93D-07 12.7 - d= 0,ls=0.0,diis 6 -139.7051058623 -8.39D-08 2.60D-06 6.20D-09 12.9 + d= 0,ls=0.0,diis 1 -139.7043983715 -5.31D-03 2.24D-03 2.14D-03 17.6 + d= 0,ls=0.0,diis 2 -139.7050229551 -6.25D-04 4.15D-04 1.02D-03 18.1 + d= 0,ls=0.0,diis 3 -139.7050860202 -6.31D-05 2.60D-04 2.29D-04 18.5 + d= 0,ls=0.0,diis 4 -139.7051050292 -1.90D-05 4.57D-05 2.16D-06 18.9 + d= 0,ls=0.0,diis 5 -139.7051053320 -3.03D-07 1.24D-05 6.93D-07 19.4 + d= 0,ls=0.0,diis 6 -139.7051054159 -8.38D-08 2.60D-06 6.20D-09 19.8 - Total DFT energy = -139.705105862342 - One electron energy = -266.783434600716 - Coulomb energy = 106.546567170288 - Exchange-Corr. energy = -16.986381996021 + Total DFT energy = -139.705105415851 + One electron energy = -266.783418717338 + Coulomb energy = 106.546559072707 + Exchange-Corr. energy = -16.986381490746 Nuclear repulsion energy = 37.417402594906 - COSMO energy = 0.100740969201 + COSMO energy = 0.100733124620 - Numeric. integr. density = 18.000000046267 + Numeric. integr. density = 18.000000077502 - Total iterative time = 2.1s + Total iterative time = 3.7s COSMO solvation results ----------------------- - gas phase energy = -139.699084427203 - sol phase energy = -139.705105862342 - (electrostatic) solvation energy = 0.006021435140 ( 3.78 kcal/mol) + gas phase energy = -139.699084432482 + sol phase energy = -139.705105415851 + (electrostatic) solvation energy = 0.006020983369 ( 3.78 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-2.472005D+01 + Vector 1 Occ=2.000000D+00 E=-2.472004D+01 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -1258,283 +1265,283 @@ ch3f_trans_cam_nmr ----- ------------ --------------- ----- ------------ --------------- 1 0.563154 1 C s 2 0.463641 1 C s - Vector 3 Occ=2.000000D+00 E=-1.276186D+00 + Vector 3 Occ=2.000000D+00 E=-1.276185D+00 MO Center= 1.0D+00, 3.0D+00, 6.2D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.572212 2 F s 23 0.459667 2 F s + 19 0.572212 2 F s 23 0.459666 2 F s 15 -0.193716 2 F s 6 0.139969 1 C s 14 -0.120033 2 F s 22 -0.079976 2 F pz 9 0.066048 1 C pz 2 -0.053510 1 C s 26 -0.049110 2 F pz 5 0.046722 1 C pz - Vector 4 Occ=2.000000D+00 E=-7.789031D-01 + Vector 4 Occ=2.000000D+00 E=-7.789036D-01 MO Center= 1.0D+00, 3.0D+00, 5.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.460819 1 C s 10 0.309232 1 C s + 6 0.460819 1 C s 10 0.309233 1 C s 23 -0.223715 2 F s 19 -0.192492 2 F s - 2 -0.165707 1 C s 22 -0.128974 2 F pz - 1 -0.104299 1 C s 18 -0.091721 2 F pz - 26 -0.091739 2 F pz 27 0.089900 3 H s + 2 -0.165707 1 C s 22 -0.128973 2 F pz + 1 -0.104299 1 C s 18 -0.091720 2 F pz + 26 -0.091738 2 F pz 27 0.089900 3 H s - Vector 5 Occ=2.000000D+00 E=-5.557449D-01 + Vector 5 Occ=2.000000D+00 E=-5.557450D-01 MO Center= 1.1D+00, 3.0D+00, 5.5D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.281255 2 F px 7 0.261315 1 C px - 24 0.254807 2 F px 16 0.198779 2 F px - 11 0.170985 1 C px 3 0.165247 1 C px - 28 0.124167 3 H s 27 0.117860 3 H s - 31 -0.063040 4 H s 34 -0.063036 5 H s + 20 0.281253 2 F px 7 0.261316 1 C px + 24 0.254804 2 F px 16 0.198778 2 F px + 11 0.170985 1 C px 3 0.165248 1 C px + 28 0.124169 3 H s 27 0.117861 3 H s + 31 -0.063039 4 H s 34 -0.063039 5 H s - Vector 6 Occ=2.000000D+00 E=-5.557256D-01 + Vector 6 Occ=2.000000D+00 E=-5.557257D-01 MO Center= 9.0D-01, 3.0D+00, 5.5D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.281313 2 F py 8 0.261325 1 C py - 25 0.254911 2 F py 17 0.198828 2 F py - 12 0.170860 1 C py 4 0.165264 1 C py - 31 0.108136 4 H s 34 -0.108138 5 H s - 30 0.102683 4 H s 33 -0.102685 5 H s + 21 0.281311 2 F py 8 0.261326 1 C py + 25 0.254908 2 F py 17 0.198826 2 F py + 12 0.170861 1 C py 4 0.165265 1 C py + 31 0.108138 4 H s 34 -0.108138 5 H s + 30 0.102685 4 H s 33 -0.102684 5 H s - Vector 7 Occ=2.000000D+00 E=-5.528076D-01 + Vector 7 Occ=2.000000D+00 E=-5.528072D-01 MO Center= 1.0D+00, 3.0D+00, 5.9D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.355190 2 F pz 26 0.331234 2 F pz - 18 0.249563 2 F pz 9 -0.243527 1 C pz - 5 -0.155392 1 C pz 10 0.134629 1 C s - 23 0.111734 2 F s 19 0.110961 2 F s - 13 -0.057203 1 C pz 27 0.057045 3 H s + 22 0.355190 2 F pz 26 0.331233 2 F pz + 18 0.249563 2 F pz 9 -0.243528 1 C pz + 5 -0.155392 1 C pz 10 0.134627 1 C s + 23 0.111736 2 F s 19 0.110962 2 F s + 13 -0.057204 1 C pz 27 0.057044 3 H s Vector 8 Occ=2.000000D+00 E=-4.112764D-01 MO Center= 1.1D+00, 3.0D+00, 5.7D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.376057 2 F px 20 0.348741 2 F px - 16 0.253101 2 F px 28 -0.223913 3 H s - 7 -0.213953 1 C px 3 -0.140139 1 C px - 27 -0.130693 3 H s 31 0.111912 4 H s - 34 0.111891 5 H s 29 -0.094244 3 H s + 24 0.376058 2 F px 20 0.348743 2 F px + 16 0.253102 2 F px 28 -0.223913 3 H s + 7 -0.213951 1 C px 3 -0.140138 1 C px + 27 -0.130693 3 H s 31 0.111902 4 H s + 34 0.111901 5 H s 29 -0.094244 3 H s - Vector 9 Occ=2.000000D+00 E=-4.112650D-01 + Vector 9 Occ=2.000000D+00 E=-4.112649D-01 MO Center= 8.6D-01, 3.0D+00, 5.7D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.375979 2 F py 21 0.348713 2 F py - 17 0.253073 2 F py 8 -0.214004 1 C py - 31 -0.193993 4 H s 34 0.194004 5 H s - 4 -0.140180 1 C py 30 -0.113190 4 H s - 33 0.113196 5 H s 12 -0.081709 1 C py + 25 0.375980 2 F py 21 0.348714 2 F py + 17 0.253074 2 F py 8 -0.214002 1 C py + 31 -0.193998 4 H s 34 0.193999 5 H s + 4 -0.140178 1 C py 30 -0.113192 4 H s + 33 0.113193 5 H s 12 -0.081706 1 C py - Vector 10 Occ=0.000000D+00 E= 1.030798D-01 + Vector 10 Occ=0.000000D+00 E= 1.030788D-01 MO Center= 1.0D+00, 3.0D+00, 4.6D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.871805 1 C s 29 -0.936314 3 H s + 10 1.871813 1 C s 29 -0.936315 3 H s 32 -0.936813 4 H s 35 -0.936813 5 H s - 13 -0.466571 1 C pz 6 0.160636 1 C s - 23 0.113259 2 F s 9 -0.089247 1 C pz - 2 -0.081648 1 C s 5 -0.079567 1 C pz + 13 -0.466562 1 C pz 6 0.160636 1 C s + 23 0.113253 2 F s 9 -0.089247 1 C pz + 2 -0.081648 1 C s 5 -0.079566 1 C pz - Vector 11 Occ=0.000000D+00 E= 1.555031D-01 + Vector 11 Occ=0.000000D+00 E= 1.555026D-01 MO Center= 9.9D-01, 3.0D+00, 5.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.114429 1 C pz 23 -0.849418 2 F s - 10 0.742156 1 C s 26 0.495773 2 F pz - 9 0.257643 1 C pz 22 0.201702 2 F pz - 6 0.169059 1 C s 19 -0.167267 2 F s + 13 1.114434 1 C pz 23 -0.849419 2 F s + 10 0.742139 1 C s 26 0.495772 2 F pz + 9 0.257642 1 C pz 22 0.201703 2 F pz + 6 0.169058 1 C s 19 -0.167267 2 F s 5 0.160886 1 C pz 18 0.154544 2 F pz - Vector 12 Occ=0.000000D+00 E= 1.625808D-01 + Vector 12 Occ=0.000000D+00 E= 1.625797D-01 MO Center= 1.8D+00, 3.0D+00, 4.5D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.047088 3 H s 11 -1.087246 1 C px - 32 -1.020810 4 H s 35 -1.020797 5 H s - 7 -0.221579 1 C px 3 -0.168799 1 C px + 32 -1.020803 4 H s 35 -1.020805 5 H s + 7 -0.221580 1 C px 3 -0.168799 1 C px 24 0.098178 2 F px 27 0.029999 3 H s - Vector 13 Occ=0.000000D+00 E= 1.625919D-01 + Vector 13 Occ=0.000000D+00 E= 1.625908D-01 MO Center= 2.5D-01, 3.0D+00, 4.5D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.771964 4 H s 35 -1.771971 5 H s + 32 1.771968 4 H s 35 -1.771967 5 H s 12 -1.088916 1 C py 8 -0.221424 1 C py 4 -0.168807 1 C py 25 0.098490 2 F py 30 0.026000 4 H s 33 -0.026000 5 H s - Vector 14 Occ=0.000000D+00 E= 3.648318D-01 + Vector 14 Occ=0.000000D+00 E= 3.648312D-01 MO Center= 1.2D+00, 3.0D+00, 5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.642606 1 C py 31 -1.138397 4 H s - 34 1.138396 5 H s 25 -0.279124 2 F py - 32 0.112643 4 H s 35 -0.112643 5 H s + 12 1.642605 1 C py 31 -1.138397 4 H s + 34 1.138397 5 H s 25 -0.279125 2 F py + 32 0.112644 4 H s 35 -0.112644 5 H s 21 -0.099966 2 F py 17 -0.082728 2 F py 30 -0.071867 4 H s 33 0.071867 5 H s - Vector 15 Occ=0.000000D+00 E= 3.649464D-01 + Vector 15 Occ=0.000000D+00 E= 3.649457D-01 MO Center= 7.7D-01, 3.0D+00, 5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.643335 1 C px 28 -1.315027 3 H s - 31 0.657091 4 H s 34 0.657092 5 H s - 24 -0.279175 2 F px 29 0.129259 3 H s + 11 1.643334 1 C px 28 -1.315028 3 H s + 31 0.657092 4 H s 34 0.657091 5 H s + 24 -0.279175 2 F px 29 0.129260 3 H s 20 -0.099990 2 F px 16 -0.082747 2 F px - 27 -0.083106 3 H s 32 -0.063968 4 H s + 27 -0.083106 3 H s 32 -0.063969 4 H s - Vector 16 Occ=0.000000D+00 E= 4.930522D-01 + Vector 16 Occ=0.000000D+00 E= 4.930516D-01 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.197236 1 C pz 9 -0.807986 1 C pz - 6 -0.520823 1 C s 10 -0.403360 1 C s - 28 0.402606 3 H s 31 0.401784 4 H s - 34 0.401784 5 H s 23 -0.290367 2 F s - 5 -0.273119 1 C pz 22 -0.237796 2 F pz + 13 1.197234 1 C pz 9 -0.807984 1 C pz + 6 -0.520822 1 C s 10 -0.403381 1 C s + 28 0.402614 3 H s 31 0.401793 4 H s + 34 0.401793 5 H s 23 -0.290363 2 F s + 5 -0.273118 1 C pz 22 -0.237796 2 F pz - Vector 17 Occ=0.000000D+00 E= 5.454743D-01 + Vector 17 Occ=0.000000D+00 E= 5.454735D-01 MO Center= 1.0D+00, 3.0D+00, 4.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.894656 1 C s 28 -1.182086 3 H s - 31 -1.183229 4 H s 34 -1.183229 5 H s - 9 -0.465139 1 C pz 23 -0.446247 2 F s - 29 0.233138 3 H s 32 0.231878 4 H s - 35 0.231878 5 H s 26 0.204722 2 F pz + 10 1.894650 1 C s 28 -1.182083 3 H s + 31 -1.183226 4 H s 34 -1.183226 5 H s + 9 -0.465144 1 C pz 23 -0.446251 2 F s + 29 0.233139 3 H s 32 0.231879 4 H s + 35 0.231879 5 H s 26 0.204721 2 F pz - Vector 18 Occ=0.000000D+00 E= 6.231335D-01 + Vector 18 Occ=0.000000D+00 E= 6.231327D-01 MO Center= 1.3D+00, 3.0D+00, 4.8D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.885468 3 H s 11 1.873295 1 C px - 7 -1.057422 1 C px 32 0.942964 4 H s - 35 0.942967 5 H s 28 0.553804 3 H s - 31 -0.277708 4 H s 34 -0.277709 5 H s + 29 -1.885468 3 H s 11 1.873296 1 C px + 7 -1.057422 1 C px 32 0.942965 4 H s + 35 0.942966 5 H s 28 0.553804 3 H s + 31 -0.277708 4 H s 34 -0.277708 5 H s 3 -0.274187 1 C px 24 -0.127685 2 F px - Vector 19 Occ=0.000000D+00 E= 6.231566D-01 + Vector 19 Occ=0.000000D+00 E= 6.231558D-01 MO Center= 7.4D-01, 3.0D+00, 4.8D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.872683 1 C py 32 -1.633062 4 H s + 12 1.872684 1 C py 32 -1.633061 4 H s 35 1.633060 5 H s 8 -1.057492 1 C py - 31 0.480469 4 H s 34 -0.480468 5 H s + 31 0.480468 4 H s 34 -0.480468 5 H s 4 -0.274203 1 C py 25 -0.127630 2 F py 30 0.074637 4 H s 33 -0.074637 5 H s - Vector 20 Occ=0.000000D+00 E= 7.798428D-01 + Vector 20 Occ=0.000000D+00 E= 7.798419D-01 MO Center= 1.0D+00, 3.0D+00, 4.7D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.024336 1 C s 6 -2.061098 1 C s - 29 -0.931130 3 H s 32 -0.931764 4 H s - 35 -0.931764 5 H s 13 -0.573233 1 C pz - 23 -0.499007 2 F s 26 0.452130 2 F pz + 10 5.024338 1 C s 6 -2.061099 1 C s + 29 -0.931130 3 H s 32 -0.931763 4 H s + 35 -0.931763 5 H s 13 -0.573230 1 C pz + 23 -0.499009 2 F s 26 0.452128 2 F pz 28 -0.435662 3 H s 31 -0.435671 4 H s - Vector 21 Occ=0.000000D+00 E= 1.073435D+00 + Vector 21 Occ=0.000000D+00 E= 1.073437D+00 MO Center= 1.0D+00, 3.0D+00, 6.9D+00, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.348850 2 F pz 22 -0.728184 2 F pz - 6 0.589491 1 C s 19 -0.419680 2 F s - 9 0.397811 1 C pz 10 -0.282601 1 C s - 23 0.271048 2 F s 18 -0.217568 2 F pz + 26 1.348851 2 F pz 22 -0.728183 2 F pz + 6 0.589489 1 C s 19 -0.419680 2 F s + 9 0.397811 1 C pz 10 -0.282592 1 C s + 23 0.271047 2 F s 18 -0.217568 2 F pz 13 -0.088279 1 C pz 15 0.075571 2 F s - Vector 22 Occ=0.000000D+00 E= 1.109192D+00 + Vector 22 Occ=0.000000D+00 E= 1.109193D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.337431 2 F py 21 -0.786502 2 F py - 12 -0.749673 1 C py 31 0.293961 4 H s - 34 -0.293924 5 H s 17 -0.260249 2 F py - 32 0.119768 4 H s 35 -0.119753 5 H s + 12 -0.749672 1 C py 31 0.293942 4 H s + 34 -0.293942 5 H s 17 -0.260249 2 F py + 32 0.119761 4 H s 35 -0.119761 5 H s 8 -0.061832 1 C py - Vector 23 Occ=0.000000D+00 E= 1.109212D+00 + Vector 23 Occ=0.000000D+00 E= 1.109214D+00 MO Center= 9.6D-01, 3.0D+00, 6.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.337493 2 F px 20 -0.786504 2 F px - 11 -0.750037 1 C px 28 0.339361 3 H s - 16 -0.260246 2 F px 31 -0.169878 4 H s - 34 -0.169942 5 H s 29 0.138402 3 H s - 32 -0.069312 4 H s 35 -0.069338 5 H s + 11 -0.750036 1 C px 28 0.339360 3 H s + 16 -0.260246 2 F px 31 -0.169910 4 H s + 34 -0.169910 5 H s 29 0.138402 3 H s + 32 -0.069324 4 H s 35 -0.069325 5 H s Vector 24 Occ=0.000000D+00 E= 1.762569D+00 MO Center= 1.0D+00, 3.0D+00, 6.0D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 3.001128 2 F s 10 -2.727202 1 C s + 23 3.001128 2 F s 10 -2.727200 1 C s 19 -1.782968 2 F s 26 -1.347455 2 F pz 9 -0.655668 1 C pz 13 -0.482120 1 C pz - 28 0.467385 3 H s 31 0.467733 4 H s - 34 0.467733 5 H s 22 0.290273 2 F pz + 28 0.467385 3 H s 31 0.467732 4 H s + 34 0.467732 5 H s 22 0.290273 2 F pz - Vector 25 Occ=0.000000D+00 E= 2.263864D+00 + Vector 25 Occ=0.000000D+00 E= 2.263863D+00 MO Center= 1.0D+00, 3.0D+00, 4.7D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.450368 3 H s 31 1.452505 4 H s - 34 1.452505 5 H s 10 -1.290809 1 C s - 27 -0.867121 3 H s 30 -0.868365 4 H s + 28 1.450368 3 H s 31 1.452504 4 H s + 34 1.452504 5 H s 10 -1.290809 1 C s + 27 -0.867122 3 H s 30 -0.868365 4 H s 33 -0.868365 5 H s 23 0.454835 2 F s - 9 0.389564 1 C pz 5 -0.332253 1 C pz + 9 0.389564 1 C pz 5 -0.332252 1 C pz - Vector 26 Occ=0.000000D+00 E= 2.280022D+00 + Vector 26 Occ=0.000000D+00 E= 2.280021D+00 MO Center= 1.5D+00, 3.0D+00, 4.6D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.762796 3 H s 27 -1.157584 3 H s - 29 -0.963484 3 H s 31 -0.879952 4 H s - 34 -0.879949 5 H s 7 -0.702776 1 C px - 30 0.577837 4 H s 33 0.577835 5 H s - 3 0.498944 1 C px 32 0.481319 4 H s + 29 -0.963484 3 H s 31 -0.879967 4 H s + 34 -0.879935 5 H s 7 -0.702776 1 C px + 30 0.577847 4 H s 33 0.577826 5 H s + 3 0.498944 1 C px 32 0.481327 4 H s - Vector 27 Occ=0.000000D+00 E= 2.280029D+00 + Vector 27 Occ=0.000000D+00 E= 2.280028D+00 MO Center= 4.8D-01, 3.0D+00, 4.6D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.525909 4 H s 34 -1.525911 5 H s - 30 -1.002055 4 H s 33 1.002056 5 H s - 32 -0.834297 4 H s 35 0.834298 5 H s + 31 1.525901 4 H s 34 -1.525919 5 H s + 30 -1.002049 4 H s 33 1.002061 5 H s + 32 -0.834292 4 H s 35 0.834302 5 H s 8 -0.702413 1 C py 4 0.498723 1 C py 12 0.112338 1 C py 25 0.052980 2 F py - Vector 28 Occ=0.000000D+00 E= 2.849820D+00 + Vector 28 Occ=0.000000D+00 E= 2.849819D+00 MO Center= 1.0D+00, 3.0D+00, 4.9D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.661778 1 C pz 5 -1.306732 1 C pz - 10 1.065607 1 C s 13 -0.706764 1 C pz - 28 -0.427427 3 H s 31 -0.427511 4 H s + 10 1.065606 1 C s 13 -0.706764 1 C pz + 28 -0.427426 3 H s 31 -0.427511 4 H s 34 -0.427511 5 H s 26 0.294667 2 F pz 27 0.287136 3 H s 30 0.287213 4 H s - Vector 29 Occ=0.000000D+00 E= 2.912269D+00 + Vector 29 Occ=0.000000D+00 E= 2.912268D+00 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.595414 1 C py 4 -1.257896 1 C py - 12 -1.094098 1 C py 30 -0.535006 4 H s - 33 0.535005 5 H s 31 0.419735 4 H s + 12 -1.094098 1 C py 30 -0.535005 4 H s + 33 0.535006 5 H s 31 0.419735 4 H s 34 -0.419735 5 H s 32 0.360699 4 H s - 35 -0.360699 5 H s 25 0.045701 2 F py + 35 -0.360700 5 H s 25 0.045701 2 F py - Vector 30 Occ=0.000000D+00 E= 2.912380D+00 + Vector 30 Occ=0.000000D+00 E= 2.912379D+00 MO Center= 9.9D-01, 3.0D+00, 5.0D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.595214 1 C px 3 -1.257812 1 C px + 7 1.595215 1 C px 3 -1.257812 1 C px 11 -1.094181 1 C px 27 -0.617927 3 H s 28 0.485017 3 H s 29 0.416230 3 H s - 30 0.309036 4 H s 33 0.309037 5 H s - 31 -0.242534 4 H s 34 -0.242535 5 H s + 30 0.309037 4 H s 33 0.309036 5 H s + 31 -0.242535 4 H s 34 -0.242534 5 H s Vector 31 Occ=0.000000D+00 E= 6.159992D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 3.6D-01 @@ -1542,11 +1549,11 @@ ch3f_trans_cam_nmr ----- ------------ --------------- ----- ------------ --------------- 21 1.412529 2 F py 17 -1.251076 2 F py 25 -0.629967 2 F py 12 0.275875 1 C py - 31 -0.078372 4 H s 34 0.078349 5 H s - 8 -0.071220 1 C py 32 -0.064174 4 H s - 35 0.064155 5 H s 4 0.050592 1 C py + 31 -0.078360 4 H s 34 0.078360 5 H s + 8 -0.071220 1 C py 32 -0.064165 4 H s + 35 0.064165 5 H s 4 0.050592 1 C py - Vector 32 Occ=0.000000D+00 E= 6.160003D+00 + Vector 32 Occ=0.000000D+00 E= 6.160004D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -1554,14 +1561,14 @@ ch3f_trans_cam_nmr 24 -0.629988 2 F px 11 0.275944 1 C px 28 -0.090450 3 H s 29 -0.074076 3 H s 7 -0.071223 1 C px 3 0.050593 1 C px - 31 0.045312 4 H s 34 0.045352 5 H s + 31 0.045332 4 H s 34 0.045332 5 H s - Vector 33 Occ=0.000000D+00 E= 6.174199D+00 + Vector 33 Occ=0.000000D+00 E= 6.174200D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.445750 2 F pz 18 -1.256768 2 F pz - 26 -0.713772 2 F pz 23 0.340618 2 F s + 26 -0.713773 2 F pz 23 0.340618 2 F s 10 -0.318704 1 C s 13 -0.178569 1 C pz 19 -0.157905 2 F s 9 0.085679 1 C pz 5 -0.075481 1 C pz 29 0.029590 3 H s @@ -1605,15 +1612,15 @@ ch3f_trans_cam_nmr 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 1 1 0 0 -0.000012 -17.007540 -17.007540 34.015068 - 1 0 1 0 -0.000000 -51.022602 -51.022602 102.045203 - 1 0 0 1 -1.015726 -96.314136 -96.314136 191.612546 + 1 0 1 0 0.000000 -51.022602 -51.022602 102.045203 + 1 0 0 1 -1.015715 -96.314131 -96.314131 191.612546 - 2 2 0 0 -8.706181 -39.323052 -39.323052 69.939923 + 2 2 0 0 -8.706187 -39.323055 -39.323055 69.939923 2 1 1 0 -0.000066 -96.418769 -96.418769 192.837473 - 2 1 0 1 -1.920149 -182.007678 -182.007678 362.095208 - 2 0 2 0 -8.706287 -296.437993 -296.437993 584.169699 - 2 0 1 1 -5.758330 -546.021977 -546.021977 1086.285624 - 2 0 0 2 -30.906131 -1053.832328 -1053.832328 2076.758525 + 2 1 0 1 -1.920129 -182.007669 -182.007669 362.095208 + 2 0 2 0 -8.706293 -296.437996 -296.437996 584.169699 + 2 0 1 1 -5.758271 -546.021948 -546.021948 1086.285624 + 2 0 0 2 -30.905919 -1053.832222 -1053.832222 2076.758525 ----------------------------------------- @@ -1621,23 +1628,25 @@ ch3f_trans_cam_nmr ----------------------------------------- int_init: cando_txs set to always be F + fock_xcd3d: ctype 2 + fock_xc: ctype 4 NWChem CPHF Module ------------------ + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 + solvname_short: unkn + solvname_long: unknown + dielec: 78.0000 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 + dielectric constant -eps- = 78.00 + screen = (eps-1)/(eps ) = 0.98718 surface charge correction = lagrangian solvent accessible surface @@ -1689,7 +1698,8 @@ ch3f_trans_cam_nmr max iterations = 50 max subspace = 30 - SCF residual: 5.9216368739672875E-006 + fock_xc: ctype 1 + SCF residual: 5.9212246040467385E-006 Iterative solution of linear equations @@ -1698,17 +1708,23 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 18.1 + Start time 25.0 iter nsub residual time ---- ------ -------- --------- - 1 3 1.69D+00 18.9 - 2 6 1.31D-01 19.7 - 3 9 1.12D-02 20.4 - 4 12 9.97D-04 21.2 - 5 15 1.42D-04 22.0 - 6 18 1.76D-05 22.8 + fock_xcd3d: ctype 2 + 1 3 1.69D+00 26.4 + fock_xcd3d: ctype 2 + 2 6 1.31D-01 27.8 + fock_xcd3d: ctype 2 + 3 9 1.12D-02 29.2 + fock_xcd3d: ctype 2 + 4 12 9.97D-04 30.7 + fock_xcd3d: ctype 2 + 5 15 1.42D-04 32.1 + fock_xcd3d: ctype 2 + 6 18 1.76D-05 33.5 Wrote CPHF data to ./ch3f_trans_cam_nmr.shieldcphf @@ -1716,26 +1732,26 @@ Iterative solution of linear equations Calc. par tensor-> nonrel Atom: 1 C Diamagnetic - 243.2554 -0.0000 -0.0051 - -0.0000 243.2658 -0.0000 - -0.0051 -0.0000 258.6249 + 243.2555 0.0000 -0.0051 + 0.0000 243.2658 0.0000 + -0.0051 0.0000 258.6248 Paramagnetic - -158.0245 -0.0004 -0.0704 - -0.0004 -158.0323 0.0004 + -158.0242 -0.0004 -0.0704 + -0.0004 -158.0319 0.0004 -0.0704 0.0004 -65.1033 Total Shielding Tensor - 85.2309 -0.0004 -0.0755 - -0.0004 85.2335 0.0004 - -0.0755 0.0004 193.5217 + 85.2313 -0.0004 -0.0755 + -0.0004 85.2339 0.0004 + -0.0755 0.0004 193.5215 - isotropic = 121.3287 - anisotropy = 108.2895 + isotropic = 121.3289 + anisotropy = 108.2891 Principal Components and Axis System 1 2 3 - 193.5217 85.2336 85.2308 + 193.5216 85.2339 85.2311 1 -0.0007 -0.1443 0.9895 2 0.0000 0.9895 0.1443 @@ -1745,26 +1761,26 @@ Iterative solution of linear equations Atom: 2 F Diamagnetic - 466.6281 -0.0000 0.0059 - -0.0000 466.6269 -0.0000 - 0.0059 -0.0000 493.8305 + 466.6279 0.0000 0.0059 + 0.0000 466.6267 0.0000 + 0.0059 0.0000 493.8306 Paramagnetic - 39.7295 0.0018 -0.0857 - 0.0018 39.6576 0.0010 - -0.0857 0.0010 -69.8700 + 39.7289 0.0018 -0.0857 + 0.0018 39.6570 0.0010 + -0.0857 0.0010 -69.8706 Total Shielding Tensor - 506.3576 0.0018 -0.0798 - 0.0018 506.2845 0.0010 - -0.0798 0.0010 423.9606 + 506.3567 0.0018 -0.0798 + 0.0018 506.2837 0.0010 + -0.0798 0.0010 423.9599 - isotropic = 478.8676 - anisotropy = 41.2352 + isotropic = 478.8668 + anisotropy = 41.2351 Principal Components and Axis System 1 2 3 - 506.3577 506.2845 423.9605 + 506.3569 506.2836 423.9599 1 0.9997 -0.0248 0.0010 2 0.0248 0.9997 -0.0000 @@ -1775,25 +1791,25 @@ Iterative solution of linear equations Atom: 3 H Diamagnetic 35.3866 0.0000 -6.0954 - 0.0000 22.8063 -0.0000 - -6.0954 -0.0000 28.6010 + 0.0000 22.8063 0.0000 + -6.0954 0.0000 28.6010 Paramagnetic - -7.1975 -0.0000 3.2654 + -7.1974 -0.0000 3.2654 -0.0000 2.2694 0.0000 3.2654 0.0000 2.8079 Total Shielding Tensor 28.1891 -0.0000 -2.8300 - -0.0000 25.0756 0.0000 + -0.0000 25.0757 0.0000 -2.8300 0.0000 31.4088 isotropic = 28.2245 - anisotropy = 7.2455 + anisotropy = 7.2454 Principal Components and Axis System 1 2 3 - 33.0548 26.5431 25.0756 + 33.0548 26.5431 25.0757 1 -0.5028 0.8644 0.0000 2 0.0000 -0.0000 1.0000 @@ -1817,12 +1833,12 @@ Iterative solution of linear equations -1.3455 27.4143 -2.4487 1.4139 -2.4487 31.4119 - isotropic = 28.2280 + isotropic = 28.2281 anisotropy = 7.2410 Principal Components and Axis System 1 2 3 - 33.0554 26.5470 25.0817 + 33.0554 26.5470 25.0818 1 0.2512 -0.4316 0.8664 2 -0.4352 0.7491 0.4994 @@ -1837,8 +1853,8 @@ Iterative solution of linear equations 3.0480 5.2793 28.6100 Paramagnetic - -0.0998 -4.1041 -1.6340 - -4.1041 -4.8352 -2.8306 + -0.0998 -4.1040 -1.6340 + -4.1040 -4.8351 -2.8306 -1.6340 -2.8306 2.8019 Total Shielding Tensor @@ -1851,7 +1867,7 @@ Iterative solution of linear equations Principal Components and Axis System 1 2 3 - 33.0554 26.5470 25.0817 + 33.0554 26.5470 25.0818 1 0.2512 0.4316 0.8664 2 0.4352 0.7491 -0.4994 @@ -1860,7 +1876,7 @@ Iterative solution of linear equations - Task times cpu: 12.1s wall: 12.1s + Task times cpu: 17.7s wall: 17.7s NWChem Input Module @@ -1873,24 +1889,18 @@ Iterative solution of linear equations MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 93, address 0x123fb67b8: - type of elements: double precision - number of elements: 33554432 - address of client space: 0x123fb6840 - index for client space: 39201965 - total number of bytes: 268435600 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 27 59 - current total bytes 268435600 0 - maximum total bytes 270805976 22511656 - maximum total K-bytes 270806 22512 - maximum total M-bytes 271 23 + current number of blocks 0 0 + maximum number of blocks 26 53 + current total bytes 0 0 + maximum total bytes 3451816 22511640 + maximum total K-bytes 3452 22512 + maximum total M-bytes 4 23 CITATION @@ -1946,7 +1956,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 23.0s wall: 23.0s - 0 freed nb_state ptr 0x613000005d00 - 1 freed nb_state ptr 0x613000005d00 - 2 freed nb_state ptr 0x613000005d00 + Total times cpu: 33.8s wall: 33.8s From 4c97deac5137e01226479c7e4d9ab89ae3ffaf49 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 25 Sep 2023 16:51:23 -0700 Subject: [PATCH 283/392] backing off commits 1c2ec36220154674d8f5b5256f2dc766ca690c77 ba8b4aa8795d5798647c07bfe98b5d1eb6848689 3d97ee2f0668143309ac96673882faedf616590e --- QA/nwparse.pl | 14 ++++++-------- 1 file changed, 6 insertions(+), 8 deletions(-) diff --git a/QA/nwparse.pl b/QA/nwparse.pl index 3b6929a329..20f164caea 100644 --- a/QA/nwparse.pl +++ b/QA/nwparse.pl @@ -166,15 +166,15 @@ foreach $filename (@FILES_TO_PARSE) { if (! $quiet) { printf " %10s %10.3f %10.3f %10.3f\n", $atoms[$iatom], - set_to_digits($grads[$indx1],4), - set_to_digits($grads[$indx2],4), - set_to_digits($grads[$indx3],4); + set_to_digits($grads[$indx1],3), + set_to_digits($grads[$indx2],3), + set_to_digits($grads[$indx3],3); } printf FILE_OUTPUT " %10s %10.3f %10.3f %10.3f\n", $atoms[$iatom], - set_to_digits($grads[$indx1],4), - set_to_digits($grads[$indx2],4), - set_to_digits($grads[$indx3],4); + set_to_digits($grads[$indx1],3), + set_to_digits($grads[$indx2],3), + set_to_digits($grads[$indx3],3); } @atoms = (); @@ -670,8 +670,6 @@ sub set_to_digits for ($i = 0; $i < $digits ; $i++) {$value *= 10.0;} if ($value < 0.0) {$value -= 0.5;} else {$value += 0.5;} - if ($value < 0.0) {$value -= 5*10.**(-2);} - else {$value += 5*10.**(-2);} $value = int ($value); for ($i = 0; $i < $digits ; $i++) {$value /= 10.0;} if (abs($value) == 0.0) {$value = 0.0;} From 0515bcebbc09687cd9ae206149bb0068b6ea3856 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 7 Jun 2023 17:11:57 -0700 Subject: [PATCH 284/392] script updates from conda build --- src/NWints/simint/libsimint_source/build_simint.sh | 9 ++++++++- src/libext/tblite/build_tblite_cmake.sh | 10 +++++++++- 2 files changed, 17 insertions(+), 2 deletions(-) diff --git a/src/NWints/simint/libsimint_source/build_simint.sh b/src/NWints/simint/libsimint_source/build_simint.sh index b6b11e02c7..e92e29a05a 100755 --- a/src/NWints/simint/libsimint_source/build_simint.sh +++ b/src/NWints/simint/libsimint_source/build_simint.sh @@ -26,6 +26,11 @@ if [ -z "$(command -v patch)" ]; then exit 1 fi UNAME_S=$(uname -s) +if [ ! -z "${CONDA_TOOLCHAIN_HOST}" ]; then + arch=$(echo $CONDA_TOOLCHAIN_HOST | cut -d - -f 1) +else + arch=$(uname -m) +fi if [[ ${UNAME_S} == Linux ]]; then CPU_FLAGS=$(cat /proc/cpuinfo | grep flags |tail -n 1) CPU_FLAGS_2=$(cat /proc/cpuinfo | grep flags |tail -n 1) @@ -245,7 +250,9 @@ cd ../.. echo ln -sf simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install simint_install ln -sf simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install simint_install cd simint_install/lib -strip --strip-debug libsimint.a +if [[ "$arch" == "x86_64" ]]; then + strip --strip-debug libsimint.a +fi ln -sf libsimint.a libnwc_simint.a export SIMINT_HOME=${SRC_HOME}/simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install echo 'SIMINT library built with maximum angular momentum='${SIMINT_MAXAM} diff --git a/src/libext/tblite/build_tblite_cmake.sh b/src/libext/tblite/build_tblite_cmake.sh index d2d8ba714f..bcc713a049 100755 --- a/src/libext/tblite/build_tblite_cmake.sh +++ b/src/libext/tblite/build_tblite_cmake.sh @@ -219,7 +219,15 @@ fi $CMAKE --install _build cd .. + +if [ ! -z "${CONDA_TOOLCHAIN_HOST}" ]; then + arch=$(echo $CONDA_TOOLCHAIN_HOST | cut -d - -f 1) +else + arch=$(uname -m) +fi if [[ $(uname -s) == "Linux" ]]; then - strip --strip-debug ../lib/libtblite.a + if [[ "$arch" == "x86_64" ]]; then + strip --strip-debug ../lib/libtblite.a + fi fi ln -sf ../lib/libtblite.a ../lib/libnwc_tblite.a From 63a8539148910c791f5aba08dcac9ce14335d10e Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 4 Aug 2023 20:23:14 -0700 Subject: [PATCH 285/392] icx/clang updates --- src/NWints/simint/libsimint_source/build_simint.sh | 14 +++++++++++++- 1 file changed, 13 insertions(+), 1 deletion(-) diff --git a/src/NWints/simint/libsimint_source/build_simint.sh b/src/NWints/simint/libsimint_source/build_simint.sh index e92e29a05a..7b39901a6e 100755 --- a/src/NWints/simint/libsimint_source/build_simint.sh +++ b/src/NWints/simint/libsimint_source/build_simint.sh @@ -232,13 +232,23 @@ elif [ ${FC} == frt ] || [ ${FC} == frtpx ] ; then Fortran_FLAGS=" -fs -CcdLL8 -CcdII8 -cpp " CC=/opt/FJSVxos/devkit/aarch64/bin/aarch64-linux-gnu-gcc CXX=/opt/FJSVxos/devkit/aarch64/bin/aarch64-linux-gnu-g++ +elif [ ${CC} == icx ] ; then + C_FLAGS=" -w " fi +GOTCLANG=$( "$CC" -dM -E - /dev/null |grep __clang__|head -1|cut -c19) +if [[ ${GOTCLANG} == "1" ]] ; then + echo "GOTCLANG" + C_FLAGS+=" -Wno-error=implicit-function-declaration " +fi +echo if [[ ! -z ${FFLAGS_FORGA} ]]; then Fortran_FLAGS+=" ${FFLAGS_FORGA}" ; fi echo Fortran_FLAGS equal "$Fortran_FLAGS" +echo C_FLAGS equal "$C_FLAGS" FC="${FC}" CC="${CC}" CXX="${CXX}" $CMAKE \ -DCMAKE_BUILD_TYPE="${SIMINT_BUILD_TYPE}" -DSIMINT_VECTOR=${VEC} \ -DCMAKE_INSTALL_LIBDIR=lib -DENABLE_FORTRAN=ON -DSIMINT_MAXAM=${SIMINT_MAXAM} -DSIMINT_MAXDER=${DERIV} \ -DENABLE_TESTS=OFF -DSIMINT_STANDALONE=OFF \ + -DCMAKE_C_FLAGS="-w -Wno-implicit-function-declaration" \ -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DCMAKE_INSTALL_PREFIX=${SRC_HOME}/simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install ../ time -p make -j4 make simint @@ -251,7 +261,9 @@ echo ln -sf simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install simint_i ln -sf simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install simint_install cd simint_install/lib if [[ "$arch" == "x86_64" ]]; then - strip --strip-debug libsimint.a + if [[ $(uname -s) == "Linux" ]]; then + strip --strip-debug libsimint.a + fi fi ln -sf libsimint.a libnwc_simint.a export SIMINT_HOME=${SRC_HOME}/simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install From 8175721cd7fb9ed5d24895bd2b596d6daa5ffd4d Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 5 Aug 2023 00:04:27 -0700 Subject: [PATCH 286/392] C flags --- src/NWints/simint/libsimint_source/build_simint.sh | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/src/NWints/simint/libsimint_source/build_simint.sh b/src/NWints/simint/libsimint_source/build_simint.sh index 7b39901a6e..22e3832c3d 100755 --- a/src/NWints/simint/libsimint_source/build_simint.sh +++ b/src/NWints/simint/libsimint_source/build_simint.sh @@ -232,8 +232,12 @@ elif [ ${FC} == frt ] || [ ${FC} == frtpx ] ; then Fortran_FLAGS=" -fs -CcdLL8 -CcdII8 -cpp " CC=/opt/FJSVxos/devkit/aarch64/bin/aarch64-linux-gnu-gcc CXX=/opt/FJSVxos/devkit/aarch64/bin/aarch64-linux-gnu-g++ -elif [ ${CC} == icx ] ; then +fi +if [ ${CC} == icx ] ; then C_FLAGS=" -w " + C_FLAGS_RELEASE="-O2" +else + C_FLAGS_RELEASE="-O3" fi GOTCLANG=$( "$CC" -dM -E - /dev/null |grep __clang__|head -1|cut -c19) if [[ ${GOTCLANG} == "1" ]] ; then @@ -248,7 +252,7 @@ FC="${FC}" CC="${CC}" CXX="${CXX}" $CMAKE \ -DCMAKE_BUILD_TYPE="${SIMINT_BUILD_TYPE}" -DSIMINT_VECTOR=${VEC} \ -DCMAKE_INSTALL_LIBDIR=lib -DENABLE_FORTRAN=ON -DSIMINT_MAXAM=${SIMINT_MAXAM} -DSIMINT_MAXDER=${DERIV} \ -DENABLE_TESTS=OFF -DSIMINT_STANDALONE=OFF \ - -DCMAKE_C_FLAGS="-w -Wno-implicit-function-declaration" \ + -DCMAKE_C_FLAGS="$C_FLAGS" -DCMAKE_C_FLAGS_RELEASE="$C_FLAGS_RELEASE" \ -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DCMAKE_INSTALL_PREFIX=${SRC_HOME}/simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install ../ time -p make -j4 make simint From 4668a04b6ab8d5927d2fe3a07725c68d5292b397 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= Date: Sat, 8 Apr 2023 17:47:09 -0700 Subject: [PATCH 287/392] replace freebsd make with gmake --- src/libext/openblas/build_openblas.sh | 13 ++++++++++--- 1 file changed, 10 insertions(+), 3 deletions(-) diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index 86b22f1e89..8eaedc7e3a 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -215,16 +215,23 @@ if [[ ! -z "${USE_OPENMP}" ]]; then unset USE_OPENMP NWCHEM_USE_OPENMP=1 fi +GOTFREEBSD=$(uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}') +MYMAKE=make +MAKEJ=" -j4" +if [[ "${GOTFREEBSD}" == 1 ]]; then +MAKEJ=" " +MYMAKE=gmake +fi 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 $MYMAKE FC=$FC $FORCETARGET LAPACK_FPFLAGS=$LAPACK_FPFLAGS_VAL INTERFACE64=$sixty4_int BINARY=$binary NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD=$THREADOPT libs netlib $MAKEJ echo echo OpenBLAS compilation in progress echo output redirected to libext/openblas/OpenBLAS/openblas.log echo if [[ ${_FC} == xlf ]]; then - make FC="xlf -qextname" $FORCETARGET LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL" INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib -j4 >& openblas.log + $MYMAKE FC="xlf -qextname" $FORCETARGET LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL" INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib $MAKEJ >& openblas.log else - make FC=$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 + $MYMAKE FC=$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 $MAKEJ >& openblas.log fi if [[ "$?" != "0" ]]; then tail -500 openblas.log From 874f69a5f74afe04b5b9b1977d580fea611b27ed Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 9 Jun 2023 23:21:50 -0700 Subject: [PATCH 288/392] openblas 0.3.23 --- src/libext/openblas/build_openblas.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index 8eaedc7e3a..9838bf5930 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -1,7 +1,7 @@ #!/usr/bin/env bash #set -v arch=`uname -m` -VERSION=0.3.21 +VERSION=0.3.23 #COMMIT=974acb39ff86121a5a94be4853f58bd728b56b81 BRANCH=develop if [ -f OpenBLAS-${VERSION}.tar.gz ]; then From 78102b1dba68ce35b453db610e42580bd3be13da Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 6 Jul 2023 17:53:15 -0700 Subject: [PATCH 289/392] cross-compilation updates --- src/libext/openblas/build_openblas.sh | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index 9838bf5930..7549226503 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -223,6 +223,7 @@ MAKEJ=" " MYMAKE=gmake fi echo FC is $FC +echo CC is $CC echo $MYMAKE FC=$FC $FORCETARGET LAPACK_FPFLAGS=$LAPACK_FPFLAGS_VAL INTERFACE64=$sixty4_int BINARY=$binary NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD=$THREADOPT libs netlib $MAKEJ echo echo OpenBLAS compilation in progress @@ -231,7 +232,7 @@ echo if [[ ${_FC} == xlf ]]; then $MYMAKE FC="xlf -qextname" $FORCETARGET LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL" INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib $MAKEJ >& openblas.log else - $MYMAKE FC=$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 $MAKEJ >& openblas.log + $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL" INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib $MAKEJ >& openblas.log fi if [[ "$?" != "0" ]]; then tail -500 openblas.log @@ -243,7 +244,13 @@ fi mkdir -p ../../lib if [[ $(uname -s) == "Linux" ]]; then - strip --strip-debug libopenblas*-*.a + if [ -x "$(command -v xx-info)" ]; then + MYSTRIP=$(xx-info)-strip + else + MYSTRIP=strip + fi + echo MYSTRIP is $MYSTRIP + $MYSTRIP --strip-debug libopenblas*-*.a fi cp libopenblas.a ../../lib/libnwc_openblas.a #make PREFIX=. install From 23e4b23dab91d329dac78547380c05537e4afead Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 26 Jul 2023 19:06:58 -0700 Subject: [PATCH 290/392] incomplete fixes for crayftn --- src/libext/openblas/build_openblas.sh | 36 ++++++++++++++++----------- 1 file changed, 21 insertions(+), 15 deletions(-) diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index 7549226503..c263474537 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -106,20 +106,21 @@ if [[ ${FC} == ftn ]]; then # echo ' ' # echo 'openblas installation not ready for crayftn ' # echo ' ' - if ! [ -x "$(command -v gfortran)" ]; then - echo " please load the gcc module (not prgenv)" - echo " by executing" - echo " module load gcc " - echo " " - exit 1 - fi - FC=gfortran - CCORG=${CC} - CC=clang - export PATH=/opt/cray/pe/cce/default/cce-clang/x86_64/bin:$PATH - FORCETARGET+=' FC=gfortran CC=clang ' +# if ! [ -x "$(command -v gfortran)" ]; then +# echo " please load the gcc module (not prgenv)" +# echo " by executing" +# echo " module load gcc " +# echo " " +# exit 1 +# fi +# FC=gfortran +# CCORG=${CC} +# CC=clang +# export PATH=/opt/cray/pe/cce/default/cce-clang/x86_64/bin:$PATH +# FORCETARGET+=' FC=gfortran CC=clang ' # exit 1 -# exit 1 + # exit 1 + _FC=crayftn fi fi if [[ -n ${FC} ]] && [[ ${FC} == xlf ]] || [[ ${FC} == xlf_r ]] || [[ ${FC} == xlf90 ]]|| [[ ${FC} == xlf90_r ]]; then @@ -129,6 +130,9 @@ if [[ -n ${FC} ]] && [[ ${FC} == xlf ]] || [[ ${FC} == xlf_r ]] || [[ ${FC} == elif [[ -n ${FC} ]] && [[ "${FC}" == "flang" ]] || [[ "${FC}" == "amdflang" ]]; then FORCETARGET+=' F_COMPILER=FLANG ' LAPACK_FPFLAGS_VAL=" -O1 -g -Kieee" +elif [[ "${_FC}" == "crayftn" ]] ; then +# FORCETARGET+=' F_COMPILER=FLANG ' + LAPACK_FPFLAGS_VAL=" -s integer64" elif [[ -n ${FC} ]] && [[ "${FC}" == "pgf90" ]] || [[ "${FC}" == "nvfortran" ]]; then FORCETARGET+=' F_COMPILER=PGI ' if [[ "${FC}" == "nvfortran" ]]; then @@ -217,7 +221,7 @@ if [[ ! -z "${USE_OPENMP}" ]]; then fi GOTFREEBSD=$(uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}') MYMAKE=make -MAKEJ=" -j4" +MAKEJ=" -j3 " if [[ "${GOTFREEBSD}" == 1 ]]; then MAKEJ=" " MYMAKE=gmake @@ -235,7 +239,9 @@ else $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL" INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib $MAKEJ >& openblas.log fi if [[ "$?" != "0" ]]; then - tail -500 openblas.log + echo error code '$?' + ls -l openblas.log + tail -n 500 openblas.log echo " " echo "OpenBLAS compilation failed" echo " " From 293dfd6b742d5de76e1a0d8b1133f7dba15728aa Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 22 Sep 2023 12:27:41 -0700 Subject: [PATCH 291/392] fix xcode 15 link problems for OpenMPI --- src/config/fix_xcode15.sh | 14 ++++++++++++++ src/libext/scalapack/build_scalapa.sh | 8 +++++++- 2 files changed, 21 insertions(+), 1 deletion(-) create mode 100755 src/config/fix_xcode15.sh diff --git a/src/config/fix_xcode15.sh b/src/config/fix_xcode15.sh new file mode 100755 index 0000000000..44ec351dd9 --- /dev/null +++ b/src/config/fix_xcode15.sh @@ -0,0 +1,14 @@ +#!/usr/bin/env bash +if [[ $(uname -s) == "Darwin" ]]; then + xcode_v=$(/usr/bin/xcodebuild -version |head -n1 |cut -d ' ' -f 2|cut -d '.' -f 1) +# echo $xcode_v + if [[ $( [ $xcode_v -ge 15 ] && echo 1) ]] ; then + echo got xcode15 + export GOT_XCODE15=1 + export OMPI_FCFLAGS=" -Wl,-ld_classic " + export OMPI_CLAGS=" -Wl,-ld_classic -Wno-unused-command-line-argument " +# export MPICH_FC="mpif90 -Wl,-ld_classic " +# export MPICH_CC="mpicc -Wl,-ld_classic " +# env|egrep MPICH_ + fi +fi diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh index d4ab82384f..4fac80b3a1 100755 --- a/src/libext/scalapack/build_scalapa.sh +++ b/src/libext/scalapack/build_scalapa.sh @@ -16,7 +16,9 @@ else exit 1 else MPIF90="mpif90" - MPICC=mpicc + if [[ -z "${MPICC}" ]]; then + MPICC=mpicc + fi fi fi fi @@ -28,6 +30,9 @@ if [[ -z "${NWCHEM_TOP}" ]]; then dir2=$(dirname "$dir3") NWCHEM_TOP=$(dirname "$dir2") fi +# take care of xcode 15 quirks +source ${NWCHEM_TOP}/src/config/fix_xcode15.sh + if [[ ! -z "${BUILD_MPICH}" ]]; then export PATH=${NWCHEM_TOP}/src/libext/bin:$PATH if [ -x "$(command -v pkg-config1)" ]; then @@ -200,6 +205,7 @@ if [[ -z "$MPICH_CC" ]] ; then export MPICH_CC="$CC" fi echo MPICH_CC is "$MPICH_CC" +echo $(mpicc -show) #Intel MPI if [[ -z "$I_MPI_F90" ]] ; then export I_MPI_F90="$FC" From 8975c57a2c90c7db0181b3222911850b9674681e Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 22 Sep 2023 13:33:30 -0700 Subject: [PATCH 292/392] fix typo --- src/config/fix_xcode15.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/config/fix_xcode15.sh b/src/config/fix_xcode15.sh index 44ec351dd9..61dda60087 100755 --- a/src/config/fix_xcode15.sh +++ b/src/config/fix_xcode15.sh @@ -6,7 +6,7 @@ if [[ $(uname -s) == "Darwin" ]]; then echo got xcode15 export GOT_XCODE15=1 export OMPI_FCFLAGS=" -Wl,-ld_classic " - export OMPI_CLAGS=" -Wl,-ld_classic -Wno-unused-command-line-argument " + export OMPI_CFLAGS=" -Wl,-ld_classic -Wno-unused-command-line-argument " # export MPICH_FC="mpif90 -Wl,-ld_classic " # export MPICH_CC="mpicc -Wl,-ld_classic " # env|egrep MPICH_ From f77a0e4ee85a00c03b486749eb39fa2bd415685d Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 1 Feb 2023 18:00:55 -0800 Subject: [PATCH 293/392] fix hw detection on mac --- src/libext/openblas/build_openblas.sh | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index c263474537..ec21bea8b1 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -35,7 +35,11 @@ if [[ ${UNAME_S} == Linux ]]; then elif [[ ${UNAME_S} == Darwin ]]; then CPU_FLAGS=$(/usr/sbin/sysctl -n machdep.cpu.features) if [[ "$arch" == "x86_64" ]]; then - CPU_FLAGS_2=$(/usr/sbin/sysctl -n machdep.cpu.leaf7_features) +# CPU_FLAGS_2=$(/usr/sbin/sysctl -n machdep.cpu.leaf7_features) + if [[ $(/usr/sbin/sysctl -n hw.optional.avx2_0) == 1 ]]; then + echo got AVX2 + CPU_FLAGS_2="AVX2" + fi fi fi GOTSSE2=$(echo ${CPU_FLAGS} | tr 'A-Z' 'a-z'| awk ' /sse2/ {print "Y"}') From ff8373d5a0183e06c86e7c082ead693b075af206 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 26 Jul 2023 19:32:55 -0700 Subject: [PATCH 294/392] crayftn -ef option to create .mod --- src/libext/openblas/build_openblas.sh | 4 +++- src/libext/openblas/crayftn.patch | 10 ++++++++++ 2 files changed, 13 insertions(+), 1 deletion(-) create mode 100644 src/libext/openblas/crayftn.patch diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index ec21bea8b1..174a541534 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -26,6 +26,8 @@ patch -p0 -s -N < ../makesys.patch #patch -p0 -s -N < ../icc_avx512.patch # patch for pgi/nvfortran missing -march=armv8 patch -p0 -s -N < ../arm64_fopt.patch +patch -p1 -s -N < ../9402df5604e69f86f58953e3883f33f98c930baf.patch +patch -p0 -s -N < ../crayftn.patch if [[ -z "${FORCETARGET}" ]]; then FORCETARGET=" " UNAME_S=$(uname -s) @@ -136,7 +138,7 @@ elif [[ -n ${FC} ]] && [[ "${FC}" == "flang" ]] || [[ "${FC}" == "amdflang" ]]; LAPACK_FPFLAGS_VAL=" -O1 -g -Kieee" elif [[ "${_FC}" == "crayftn" ]] ; then # FORCETARGET+=' F_COMPILER=FLANG ' - LAPACK_FPFLAGS_VAL=" -s integer64" + LAPACK_FPFLAGS_VAL=" -s integer64 -ef " elif [[ -n ${FC} ]] && [[ "${FC}" == "pgf90" ]] || [[ "${FC}" == "nvfortran" ]]; then FORCETARGET+=' F_COMPILER=PGI ' if [[ "${FC}" == "nvfortran" ]]; then diff --git a/src/libext/openblas/crayftn.patch b/src/libext/openblas/crayftn.patch new file mode 100644 index 0000000000..9422ed7df7 --- /dev/null +++ b/src/libext/openblas/crayftn.patch @@ -0,0 +1,10 @@ +--- Makefile.system.org 2023-07-26 19:26:30.000000000 -0700 ++++ Makefile.system 2023-07-26 19:26:54.000000000 -0700 +@@ -1323,6 +1323,7 @@ + ifeq ($(F_COMPILER), CRAY) + CCOMMON_OPT += -DF_INTERFACE_INTEL + FCOMMON_OPT += -hnopattern ++FCOMMON_OPT += -ef + ifdef INTERFACE64 + ifneq ($(INTERFACE64), 0) + FCOMMON_OPT += -s integer64 From d0823ca5b1b19068a4fd6cd28ea6caf628e15c5d Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 26 Jul 2023 22:27:44 -0700 Subject: [PATCH 295/392] fix for crayftn --- 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 174a541534..c8fcb3faaf 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -255,6 +255,9 @@ if [[ "$?" != "0" ]]; then fi mkdir -p ../../lib +if [[ "${_FC}" == "crayftn" ]] ; then + cd lapack-netlib/SRC; ar rUv ../../libopenblas*-*.a la_constants.o ;cd ../.. +fi if [[ $(uname -s) == "Linux" ]]; then if [ -x "$(command -v xx-info)" ]; then MYSTRIP=$(xx-info)-strip From 2982cbe3fcfa9891ec7bc528b4aeede60109dfc3 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 31 Jul 2023 09:58:46 -0700 Subject: [PATCH 296/392] patches removed --- src/libext/openblas/build_openblas.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index c8fcb3faaf..af38d77cd5 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -22,11 +22,11 @@ tar xzf OpenBLAS-${VERSION}.tar.gz ln -sf OpenBLAS-${VERSION} OpenBLAS cd OpenBLAS # patch for apple clang -fopenmp -patch -p0 -s -N < ../makesys.patch +#patch -p0 -s -N < ../makesys.patch #patch -p0 -s -N < ../icc_avx512.patch # patch for pgi/nvfortran missing -march=armv8 patch -p0 -s -N < ../arm64_fopt.patch -patch -p1 -s -N < ../9402df5604e69f86f58953e3883f33f98c930baf.patch +#patch -p1 -s -N < ../9402df5604e69f86f58953e3883f33f98c930baf.patch patch -p0 -s -N < ../crayftn.patch if [[ -z "${FORCETARGET}" ]]; then FORCETARGET=" " From eb1bd3fb8a3e3357a4fa260ef31a7b7493cc0c71 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 31 Jul 2023 11:43:46 -0700 Subject: [PATCH 297/392] new patch --- src/libext/openblas/build_openblas.sh | 2 ++ src/libext/openblas/f_check.patch | 33 +++++++++++++++++++++++++++ 2 files changed, 35 insertions(+) create mode 100644 src/libext/openblas/f_check.patch diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index af38d77cd5..77d1f317af 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -28,6 +28,7 @@ cd OpenBLAS patch -p0 -s -N < ../arm64_fopt.patch #patch -p1 -s -N < ../9402df5604e69f86f58953e3883f33f98c930baf.patch patch -p0 -s -N < ../crayftn.patch +patch -p0 -s -N < ../f_check.patch if [[ -z "${FORCETARGET}" ]]; then FORCETARGET=" " UNAME_S=$(uname -s) @@ -247,6 +248,7 @@ fi if [[ "$?" != "0" ]]; then echo error code '$?' ls -l openblas.log + head -n 120 openblas.log tail -n 500 openblas.log echo " " echo "OpenBLAS compilation failed" diff --git a/src/libext/openblas/f_check.patch b/src/libext/openblas/f_check.patch new file mode 100644 index 0000000000..2c394cfa9d --- /dev/null +++ b/src/libext/openblas/f_check.patch @@ -0,0 +1,33 @@ +--- f_check.org 2023-04-01 13:18:01.000000000 -0700 ++++ f_check 2023-07-31 10:40:07.437900567 -0700 +@@ -90,9 +90,8 @@ + + v="${data#*GCC: *\) }" + v="${v%%\"*}" +- + major="${v%%.*}" +- ++ major=$(echo $major | cut -d " " -f 1 | sed 's/-win32//') + if [ "$major" -ge 4 ]; then + vendor=GFORTRAN + openmp='-fopenmp' +--- Makefile.prebuild.org 2023-07-31 11:27:53.629587426 -0700 ++++ Makefile.prebuild 2023-07-31 11:27:58.129611660 -0700 +@@ -60,6 +60,7 @@ + ./getarch_2nd 1 >> $(TARGET_CONF) + + $(TARGET_CONF): c_check$(SCRIPTSUFFIX) f_check$(SCRIPTSUFFIX) getarch ++ echo excting @@ ./c_check$(SCRIPTSUFFIX) $(TARGET_MAKE) $(TARGET_CONF) "$(HOSTCC)" $(TARGET_FLAGS) $(CFLAGS) > /tmp/edoo.log + ./c_check$(SCRIPTSUFFIX) $(TARGET_MAKE) $(TARGET_CONF) "$(HOSTCC)" $(TARGET_FLAGS) $(CFLAGS) + ifneq ($(ONLY_CBLAS), 1) + ./f_check$(SCRIPTSUFFIX) $(TARGET_MAKE) $(TARGET_CONF) "$(FC)" $(TARGET_FLAGS) +--- c_check.org 2023-07-31 11:38:45.649079370 -0700 ++++ c_check 2023-07-31 11:39:02.001165470 -0700 +@@ -279,6 +279,7 @@ + no_avx2=0 + oldgcc=0 + data=`$compiler_name -dumpversion` ++ data=$(echo $data | cut -d " " -f 1 | sed 's/-win32//') + case "$data" in *.*.*) + data="${data%.*}" + esac From d157ff2e9e67f0a11562efdf96affd5c720aa181 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 1 Aug 2023 14:05:18 -0700 Subject: [PATCH 298/392] cleanup --- src/libext/openblas/f_check.patch | 10 ---------- 1 file changed, 10 deletions(-) diff --git a/src/libext/openblas/f_check.patch b/src/libext/openblas/f_check.patch index 2c394cfa9d..bb88c2d208 100644 --- a/src/libext/openblas/f_check.patch +++ b/src/libext/openblas/f_check.patch @@ -11,16 +11,6 @@ if [ "$major" -ge 4 ]; then vendor=GFORTRAN openmp='-fopenmp' ---- Makefile.prebuild.org 2023-07-31 11:27:53.629587426 -0700 -+++ Makefile.prebuild 2023-07-31 11:27:58.129611660 -0700 -@@ -60,6 +60,7 @@ - ./getarch_2nd 1 >> $(TARGET_CONF) - - $(TARGET_CONF): c_check$(SCRIPTSUFFIX) f_check$(SCRIPTSUFFIX) getarch -+ echo excting @@ ./c_check$(SCRIPTSUFFIX) $(TARGET_MAKE) $(TARGET_CONF) "$(HOSTCC)" $(TARGET_FLAGS) $(CFLAGS) > /tmp/edoo.log - ./c_check$(SCRIPTSUFFIX) $(TARGET_MAKE) $(TARGET_CONF) "$(HOSTCC)" $(TARGET_FLAGS) $(CFLAGS) - ifneq ($(ONLY_CBLAS), 1) - ./f_check$(SCRIPTSUFFIX) $(TARGET_MAKE) $(TARGET_CONF) "$(FC)" $(TARGET_FLAGS) --- c_check.org 2023-07-31 11:38:45.649079370 -0700 +++ c_check 2023-07-31 11:39:02.001165470 -0700 @@ -279,6 +279,7 @@ From d1a854007ad8de0f1b5c7c8134253297cfaf5889 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 4 Aug 2023 15:50:50 -0700 Subject: [PATCH 299/392] cross compilation fix --- src/libext/openblas/build_openblas.sh | 21 +++++++++++++++------ 1 file changed, 15 insertions(+), 6 deletions(-) diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index 77d1f317af..e470b6b25b 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -80,9 +80,21 @@ if [[ "${NWCHEM_TARGET}" == "LINUX" ]]; then else binary=64 fi -if [[ -n "${USE_DYNAMIC_ARCH}" ]] || [[ "${USE_HWOPT}" == "n" ]]; then - if [[ "$arch" == "x86_64" ]]; then - FORCETARGET+="DYNAMIC_ARCH=1 DYNAMIC_OLDER=1" +if [[ -z "${CC}" ]]; then + CC=cc +fi +${CC} -dM -E - < /dev/null 2> /dev/null|grep __x86_64__ +let cross_comp=$? +echo "cross_code $cross_comp" +if [[ "$cross_comp" == 1 ]]; then + echo "cross compiling " + HOSTCC=gcc +else + if [[ -n "${USE_DYNAMIC_ARCH}" ]] || [[ "${USE_HWOPT}" == "n" ]]; then + if [[ "$arch" == "x86_64" ]]; then + echo "not cross compiling, therefore using DYNAMIC_ARCH " + FORCETARGET+="DYNAMIC_ARCH=1 DYNAMIC_OLDER=1" + fi fi fi #cray ftn wrapper @@ -173,9 +185,6 @@ fi if [[ -z "${FC}" ]]; then FC=gfortran fi -if [[ -z "${CC}" ]]; then - CC=cc -fi if [[ `${CC} -dM -E - < /dev/null 2> /dev/null | grep -c GNU` > 0 ]] ; then let GCCVERSIONGT5=$(expr `${CC} -dumpversion | cut -f1 -d.` \> 5) fi From b5594b3ea087bf09884da5656f4a4ec8cd1b945f Mon Sep 17 00:00:00 2001 From: Daniel Mejia-Rodriguez Date: Wed, 29 Mar 2023 00:57:14 -0700 Subject: [PATCH 300/392] Issues building Libxc --- src/libext/libxc/build_libxc.sh | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/libext/libxc/build_libxc.sh b/src/libext/libxc/build_libxc.sh index 3381df9c17..63ea8fce04 100755 --- a/src/libext/libxc/build_libxc.sh +++ b/src/libext/libxc/build_libxc.sh @@ -38,7 +38,8 @@ else fi fi -tar -xzf libxc-${VERSION}.tar.gz +mkdir -p libxc-${VERSION} +tar -xzf libxc-${VERSION}.tar.gz -C libxc-${VERSION} --strip 1 ln -sf libxc-${VERSION} libxc if [[ -z "${CC}" ]]; then From a40ef273d8d1096f362c63c0d45d77fb7f11e523 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 5 Aug 2023 17:47:24 -0700 Subject: [PATCH 301/392] ifort: lower opt for vdw --- src/nwdft/xc/GNUmakefile | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/src/nwdft/xc/GNUmakefile b/src/nwdft/xc/GNUmakefile index 9e096124fc..b4c5ef7a5a 100644 --- a/src/nwdft/xc/GNUmakefile +++ b/src/nwdft/xc/GNUmakefile @@ -48,7 +48,6 @@ HEADERS = xc.fh xc_vdw.fh xc_params.fh xc_hcth.fh xc_xvs98.o xc_cvs98.o xc_xm06.o xc_cm06.o \ xc_spbe96.o xc_kt1.o xc_ssbD_1.o xc_s12x.o xc_cams12x.o \ xc_camb88.o xc_att_xc.o xc_camxpbe96.o xc_camxlsd.o xc_xwpbe.o hse08fx.o \ - xc_vdw_main.o xc_vdw_util.o \ xc_xsogga.o xc_xmvs15.o \ xc_xm11.o xc_xmn12.o xc_xmn15.o \ xc_csogga.o\ @@ -61,6 +60,8 @@ HEADERS = xc.fh xc_vdw.fh xc_params.fh xc_hcth.fh xc_cr2scan.o xc_cr2scanl.o xc_hcth_extra.o \ xc_rhogen_adft.o xc_tabcd_adft.o + VDW_OBJ= xc_vdw_main.o xc_vdw_util.o + LIBRARY = libnwdft.a # LIB_DEFINES = -DQUADV0_REVERT @@ -76,6 +77,11 @@ LIB_INCLUDES = -I../include xc_tabcd_adft.F xc_rhogen_adft.F include ../../config/makefile.h + ifeq ($(_FC),ifort) + OBJ += $(VDW_OBJ) + else + OBJ_OPTIMIZE += $(VDW_OBJ) + endif include ../../config/makelib.h ifdef EXTERNAL_GA_PATH GA_WAPI.H=${EXTERNAL_GA_PATH}/include/ga-wapi.h From e0a2e361264d904bd226875ed06012a35c3688e3 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 26 Sep 2023 16:15:01 -0700 Subject: [PATCH 302/392] input cleanup --- .../dmo_tddft_cd_velocity.nw | 13 +- .../dmo_tddft_cd_velocity.out | 848 ++++++++++-------- 2 files changed, 457 insertions(+), 404 deletions(-) diff --git a/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw b/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw index dc54c3a89d..d5d6300047 100644 --- a/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw +++ b/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw @@ -5,7 +5,7 @@ title "dmo_tddft_cd_velocity" start dmo_tddft_cd_velocity geometry units angstrom -symmetry c1 +#symmetry c1 C -1.0434290 0.6153280 -0.0615190 C 0.1515990 -0.0360920 0.4888630 H 0.1531120 -0.2526560 1.5570100 @@ -24,20 +24,11 @@ end charge 0 -scf - semidirect filesize 0 - maxiter 100 -end -set int:cando_txs f dft - tolerances tight grid fine - convergence energy 1d-10 nolevelshifting + convergence energy 1d-10 xc b3lyp - iterations 100 - direct - print medium end tddft diff --git a/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.out b/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.out index 9499f5307d..bb1f1706ac 100644 --- a/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.out +++ b/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.out @@ -1,5 +1,5 @@ - argument 1 = dmo_tddft_cd_velocity.nw - + argument 1 = /data/edo/nwchem/nwchem-symrot/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw + ============================== echo of input deck ============================== @@ -10,7 +10,7 @@ title "dmo_tddft_cd_velocity" start dmo_tddft_cd_velocity geometry units angstrom -symmetry c1 +#symmetry c1 C -1.0434290 0.6153280 -0.0615190 C 0.1515990 -0.0360920 0.4888630 H 0.1531120 -0.2526560 1.5570100 @@ -29,20 +29,11 @@ end charge 0 -scf - semidirect filesize 0 - maxiter 100 -end -set int:cando_txs f dft - tolerances tight grid fine - convergence energy 1d-10 nolevelshifting + convergence energy 1d-10 xc b3lyp - iterations 100 - direct - print medium end tddft @@ -60,26 +51,26 @@ task tddft energy - - - Northwest Computational Chemistry Package (NWChem) 6.6 - ------------------------------------------------------ - - + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2015 + + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -95,20 +86,21 @@ task tddft energy Job information --------------- - hostname = ja10 - program = /home/workspace/jochena/nwchem/nwchem-svn/bin/LINUX64/nwchem - date = Wed Feb 17 10:16:06 2016 + hostname = durian + program = /data/edo/nwchem/nwchem-symrot/bin/LINUX64/nwchem + date = Tue Sep 26 16:05:19 2023 - compiled = Tue_Feb_16_15:41:01_2016 - source = /home/workspace/jochena/nwchem/nwchem-svn - nwchem branch = Development - nwchem revision = 27992 - ga revision = 10629 - input = dmo_tddft_cd_velocity.nw + compiled = Tue_Sep_26_16:05:11_2023 + source = /data/edo/nwchem/nwchem-symrot + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-664-g1840480707 + ga revision = 5.8.0 + use scalapack = T + input = /data/edo/nwchem/nwchem-symrot/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw prefix = dmo_tddft_cd_velocity. data base = ./dmo_tddft_cd_velocity.db status = startup - nproc = 2 + nproc = 3 time left = -1s @@ -116,67 +108,67 @@ task tddft energy Memory information ------------------ - heap = 13107194 doubles = 100.0 Mbytes - stack = 13107199 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428793 doubles = 400.0 Mbytes + heap = 283383343 doubles = 2162.0 Mbytes + stack = 283383341 doubles = 2162.0 Mbytes + global = 161933340 doubles = 1235.5 Mbytes (distinct from heap & stack) + total = 728700024 doubles = 5559.5 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + dmo_tddft_cd_velocity --------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - Turning off AUTOSYM since - SYMMETRY directive was detected! - + C1 symmetry detected ------ auto-z ------ - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -1.04342912 0.61532784 -0.06151903 - 2 C 6.0000 0.15159887 -0.03609216 0.48886297 - 3 H 1.0000 0.15311187 -0.25265616 1.55700997 - 4 O 8.0000 -0.82577612 -0.78927316 -0.24151003 - 5 H 1.0000 -0.95220112 1.21862484 -0.96247503 - 6 H 1.0000 -1.87016313 0.87932584 0.59415297 - 7 C 6.0000 1.50907287 0.09979084 -0.14830003 - 8 H 1.0000 2.08328387 0.90003884 0.32869597 - 9 H 1.0000 1.41315287 0.32489784 -1.21275703 - 10 H 1.0000 2.07556887 -0.83020516 -0.04681003 - + 1 C 6.0000 0.65167851 1.01635689 -0.11615109 + 2 C 6.0000 0.01235937 -0.15927987 0.48759515 + 3 H 1.0000 -0.08218911 -0.17190107 1.57329380 + 4 O 8.0000 -0.77275723 0.86419327 -0.13857006 + 5 H 1.0000 1.14468505 0.91610965 -1.08098609 + 6 H 1.0000 1.02559045 1.81786364 0.51698919 + 7 C 6.0000 0.01309289 -1.50885480 -0.18010500 + 8 H 1.0000 0.83484379 -2.12680449 0.19473359 + 9 H 1.0000 0.12086794 -1.40238246 -1.26176608 + 10 H 1.0000 -0.92452485 -2.03576478 0.01826168 + Atomic Mass ----------- - + C 12.000000 H 1.007825 O 15.994910 - + Effective nuclear repulsion energy (a.u.) 124.5811637213 @@ -184,15 +176,15 @@ task tddft energy ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 -0.0000000000 -0.0000000000 + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.46811 @@ -245,23 +237,23 @@ task tddft energy 48 Torsion 4 2 7 10 -75.97985 49 Torsion 5 1 2 7 0.05987 50 Torsion 6 1 2 7 -152.82243 - - + + XYZ format geometry ------------------- 10 geometry - C -1.04342912 0.61532784 -0.06151903 - C 0.15159887 -0.03609216 0.48886297 - H 0.15311187 -0.25265616 1.55700997 - O -0.82577612 -0.78927316 -0.24151003 - H -0.95220112 1.21862484 -0.96247503 - H -1.87016312 0.87932584 0.59415297 - C 1.50907287 0.09979084 -0.14830003 - H 2.08328387 0.90003884 0.32869597 - H 1.41315287 0.32489784 -1.21275703 - H 2.07556887 -0.83020516 -0.04681003 - + C 0.65167851 1.01635689 -0.11615109 + C 0.01235937 -0.15927987 0.48759515 + H -0.08218911 -0.17190107 1.57329380 + O -0.77275723 0.86419327 -0.13857006 + H 1.14468505 0.91610965 -1.08098609 + H 1.02559045 1.81786364 0.51698919 + C 0.01309289 -1.50885480 -0.18010500 + H 0.83484379 -2.12680449 0.19473359 + H 0.12086794 -1.40238246 -1.26176608 + H -0.92452485 -2.03576478 0.01826168 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -313,10 +305,6 @@ task tddft energy - library name resolved from: environment - library file name is: < - /home/workspace/jochena/nwchem/nwchem-svn/src/basis/libraries/> - Summary of "ao basis" -> "" (cartesian) @@ -326,14 +314,14 @@ task tddft energy * sto-3g on all atoms - + NWChem DFT Module ----------------- - - + + dmo_tddft_cd_velocity - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- C (Carbon) @@ -343,15 +331,15 @@ task tddft energy 1 S 7.16168370E+01 0.154329 1 S 1.30450960E+01 0.535328 1 S 3.53051220E+00 0.444635 - + 2 S 2.94124940E+00 -0.099967 2 S 6.83483100E-01 0.399513 2 S 2.22289900E-01 0.700115 - + 3 P 2.94124940E+00 0.155916 3 P 6.83483100E-01 0.607684 3 P 2.22289900E-01 0.391957 - + H (Hydrogen) ------------ Exponent Coefficients @@ -359,7 +347,7 @@ task tddft energy 1 S 3.42525091E+00 0.154329 1 S 6.23913730E-01 0.535328 1 S 1.68855400E-01 0.444635 - + O (Oxygen) ---------- Exponent Coefficients @@ -367,15 +355,15 @@ task tddft energy 1 S 1.30709320E+02 0.154329 1 S 2.38088610E+01 0.535328 1 S 6.44360830E+00 0.444635 - + 2 S 5.03315130E+00 -0.099967 2 S 1.16959610E+00 0.399513 2 S 3.80389000E-01 0.700115 - + 3 P 5.03315130E+00 0.155916 3 P 1.16959610E+00 0.607684 3 P 3.80389000E-01 0.391957 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -398,13 +386,12 @@ task tddft energy O sto-3g 3 5 2s1p - int_init: cando_txs set to always be F Caching 1-el integrals itol2e modified to match energy convergence criterion. tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -416,14 +403,13 @@ task tddft energy Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. + Maximum number of iterations: 50 AO basis - number of functions: 26 number of shells: 18 Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -432,7 +418,7 @@ task tddft energy Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: fine @@ -446,7 +432,7 @@ task tddft energy Grid pruning is: on Number of quadrature shells: 640 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -456,12 +442,12 @@ task tddft energy DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. - Damping( 0%) Levelshifting(0.0) DIIS + Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- - dE on: start N/A start - dE off: 2 iters N/A 100 iters + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + - Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-13 @@ -470,12 +456,12 @@ task tddft energy XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-11 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -188.11201330 - + Non-variational initial energy ------------------------------ @@ -484,316 +470,360 @@ task tddft energy 2-e energy = 192.426135 HOMO = -0.168284 LUMO = 0.396411 - + + WARNING: movecs_in_org=atomic not equal to movecs_in=./dmo_tddft_cd_velocity.movecs Time after variat. SCF: 0.1 Time prior to 1st pass: 0.1 + #quartets = 1.435D+04 #integrals = 6.515D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./dmo_tddft_cd_velocity.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 214513 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + Grid_pts file = ./dmo_tddft_cd_velocity.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 69 Max. recs in file = 2345858 + Max. records in memory = 47 Max. recs in file = 1143980 - Resetting Diis Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.26 12258634 - Stack Space remaining (MW): 13.11 13106812 + Heap Space remaining (MW): 282.61 282607399 + Stack Space remaining (MW): 283.38 283382956 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -190.5361807983 -3.15D+02 6.72D-02 6.56D-01 0.8 - d= 0,ls=0.0,diis 2 -190.4339642200 1.02D-01 8.53D-02 1.46D+00 1.1 - d= 0,ls=0.0,diis 3 -190.3316150121 1.02D-01 4.98D-02 1.77D+00 1.5 - d= 0,ls=0.0,diis 4 -190.6454895094 -3.14D-01 1.78D-03 2.99D-03 1.8 - d= 0,ls=0.0,diis 5 -190.6459244012 -4.35D-04 3.93D-04 8.52D-05 2.2 - d= 0,ls=0.0,diis 6 -190.6459369091 -1.25D-05 9.95D-05 6.36D-06 2.5 - d= 0,ls=0.0,diis 7 -190.6459378693 -9.60D-07 1.96D-05 2.89D-07 2.8 - d= 0,ls=0.0,diis 8 -190.6459379132 -4.40D-08 2.10D-06 1.77D-09 3.2 - d= 0,ls=0.0,diis 9 -190.6459379135 -3.29D-10 3.77D-07 8.86D-11 3.5 - d= 0,ls=0.0,diis 10 -190.6459379136 -1.26D-11 1.05D-07 7.00D-12 3.9 + d= 0,ls=0.0,diis 1 -190.5361787284 -3.15D+02 6.72D-02 6.56D-01 1.1 + d= 0,ls=0.0,diis 2 -190.4339633925 1.02D-01 4.11D-02 1.46D+00 1.4 + d= 0,ls=0.0,diis 3 -190.6456233620 -2.12D-01 2.42D-03 1.64D-03 1.6 + d= 0,ls=0.0,diis 4 -190.6458723452 -2.49D-04 8.46D-04 3.44D-04 1.9 + d= 0,ls=0.0,diis 5 -190.6459372616 -6.49D-05 9.86D-05 4.16D-06 2.2 + d= 0,ls=0.0,diis 6 -190.6459378240 -5.62D-07 2.85D-05 5.66D-07 2.5 + d= 0,ls=0.0,diis 7 -190.6459379132 -8.92D-08 1.39D-06 4.62D-10 2.7 + d= 0,ls=0.0,diis 8 -190.6459379133 -1.12D-10 1.40D-07 4.83D-12 3.1 + d= 0,ls=0.0,diis 9 -190.6459379133 -1.19D-12 1.81D-08 8.03D-14 3.4 - Total DFT energy = -190.645937913551 - One electron energy = -505.513434016649 - Coulomb energy = 217.428574393675 - Exchange-Corr. energy = -27.142242011865 + Total DFT energy = -190.645937913349 + One electron energy = -505.513427129712 + Coulomb energy = 217.428566925151 + Exchange-Corr. energy = -27.142241430076 Nuclear repulsion energy = 124.581163721287 - Numeric. integr. density = 31.999998813418 + Numeric. integr. density = 31.999998813465 + + Total iterative time = 3.2s - Total iterative time = 3.7s - DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 4 Occ=2.000000D+00 E=-1.001815D+01 - MO Center= 1.5D+00, 1.0D-01, -1.5D-01, r^2= 2.8D-02 + + Vector 1 Occ=2.000000D+00 E=-1.889676D+01 + MO Center= -7.7D-01, 8.6D-01, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.990178 7 C s - + 12 0.993619 4 O s 13 0.027871 4 O s + + Vector 2 Occ=2.000000D+00 E=-1.006384D+01 + MO Center= 1.3D-02, -1.6D-01, 4.9D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.989790 2 C s 7 0.044323 2 C s + 1 -0.033250 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.005314D+01 + MO Center= 6.5D-01, 1.0D+00, -1.2D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989932 1 C s 2 0.043809 1 C s + 6 0.034496 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.001815D+01 + MO Center= 1.3D-02, -1.5D+00, -1.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.990178 7 C s 20 0.046486 7 C s + Vector 5 Occ=2.000000D+00 E=-1.020613D+00 - MO Center= -6.7D-01, -3.7D-01, -6.6D-02, r^2= 6.8D-01 + MO Center= -3.5D-01, 6.8D-01, -1.4D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.663589 4 O s 7 0.228151 2 C s 2 0.221828 1 C s 12 -0.192789 4 O s - 15 0.167490 4 O py - + 14 0.171443 4 O px 3 -0.117858 1 C px + 9 0.105200 2 C py 6 -0.099842 2 C s + 1 -0.097499 1 C s 15 -0.068765 4 O py + Vector 6 Occ=2.000000D+00 E=-7.092902D-01 - MO Center= 1.1D+00, 5.5D-02, 1.5D-02, r^2= 1.5D+00 + MO Center= 5.1D-03, -1.1D+00, -6.8D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.550851 7 C s 7 0.315668 2 C s 13 -0.262388 4 O s 19 -0.198760 7 C s - + 24 0.142444 8 H s 9 -0.139986 2 C py + 26 0.137842 10 H s 25 0.136949 9 H s + 6 -0.112381 2 C s 11 0.082244 3 H s + Vector 7 Occ=2.000000D+00 E=-6.167691D-01 - MO Center= -8.5D-01, 4.6D-01, -2.3D-02, r^2= 1.8D+00 + MO Center= 4.9D-01, 8.3D-01, -6.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.576122 1 C s 13 -0.479449 4 O s - 18 0.212247 6 H s 17 0.203287 5 H s - 1 -0.192215 1 C s 9 0.166837 2 C py - - Vector 8 Occ=2.000000D+00 E=-5.580712D-01 - MO Center= 1.7D-01, 4.0D-02, 2.7D-01, r^2= 2.6D+00 + 18 0.212247 6 H s 17 0.203288 5 H s + 1 -0.192215 1 C s 8 0.173766 2 C px + 20 -0.128578 7 C s 3 0.117465 1 C px + 12 0.112713 4 O s 7 0.095795 2 C s + + Vector 8 Occ=2.000000D+00 E=-5.580713D-01 + MO Center= 6.3D-02, -1.8D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.508797 2 C s 11 0.267319 3 H s 20 -0.257589 7 C s 13 -0.215330 4 O s - 2 -0.212460 1 C s 10 0.172510 2 C pz - 5 0.159207 1 C pz 6 -0.158293 2 C s - + 2 -0.212460 1 C s 10 0.176822 2 C pz + 5 0.158351 1 C pz 6 -0.158293 2 C s + 25 -0.148374 9 H s 17 -0.139778 5 H s + Vector 9 Occ=2.000000D+00 E=-4.648790D-01 - MO Center= -2.9D-01, 2.1D-01, 1.5D-01, r^2= 2.6D+00 + MO Center= 2.4D-01, 2.8D-01, 1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.333614 1 C px 10 -0.322232 2 C pz - 18 -0.270038 6 H s 5 -0.236941 1 C pz - 21 -0.234140 7 C px 14 0.192552 4 O px - 13 -0.181472 4 O s 11 -0.165798 3 H s - - Vector 10 Occ=2.000000D+00 E=-4.162589D-01 - MO Center= -9.2D-02, 2.1D-01, -1.5D-01, r^2= 2.5D+00 + 10 0.332227 2 C pz 4 0.329667 1 C py + 18 0.270038 6 H s 5 0.242745 1 C pz + 22 -0.233824 7 C py 15 0.194653 4 O py + 13 0.181472 4 O s 11 0.165798 3 H s + 26 0.146267 10 H s 17 -0.134784 5 H s + + Vector 10 Occ=2.000000D+00 E=-4.162590D-01 + MO Center= 1.9D-01, 8.5D-02, -1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.333661 2 C px 5 0.309311 1 C pz + 5 0.332709 1 C pz 9 0.327634 2 C py 17 -0.287143 5 H s 13 -0.271330 4 O s - 4 -0.243621 1 C py 15 0.212032 4 O py - 23 -0.198825 7 C pz 22 0.185132 7 C py - 25 0.183006 9 H s 9 0.163732 2 C py - + 14 0.229128 4 O px 23 -0.220430 7 C pz + 3 -0.214125 1 C px 25 0.183006 9 H s + 8 0.168729 2 C px 21 0.155225 7 C px + Vector 11 Occ=2.000000D+00 E=-3.892399D-01 - MO Center= 1.2D+00, 1.8D-01, -6.9D-03, r^2= 2.3D+00 + MO Center= 1.2D-01, -1.2D+00, -4.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.427047 7 C py 24 0.398888 8 H s - 23 0.291857 7 C pz 26 -0.255720 10 H s - 9 0.171456 2 C py 25 -0.167561 9 H s - 14 -0.164073 4 O px 13 0.150323 4 O s - + 21 0.453713 7 C px 24 0.398888 8 H s + 26 -0.255720 10 H s 23 0.240499 7 C pz + 8 0.178935 2 C px 25 -0.167561 9 H s + 15 0.165232 4 O py 13 0.150323 4 O s + 18 -0.141748 6 H s 5 -0.122930 1 C pz + Vector 12 Occ=2.000000D+00 E=-3.611016D-01 - MO Center= 8.5D-01, -9.0D-02, -2.2D-01, r^2= 2.8D+00 + MO Center= -1.5D-01, -8.4D-01, -2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.376285 10 H s 25 -0.317757 9 H s - 21 0.307389 7 C px 22 -0.283333 7 C py - 23 0.272124 7 C pz 15 0.261382 4 O py - 13 -0.228826 4 O s 3 0.206112 1 C px - 18 -0.201064 6 H s 4 -0.151038 1 C py - + 22 -0.299832 7 C py 23 0.298138 7 C pz + 21 -0.264634 7 C px 14 0.260768 4 O px + 13 -0.228826 4 O s 18 -0.201064 6 H s + 4 -0.196960 1 C py 3 -0.172636 1 C px + Vector 13 Occ=2.000000D+00 E=-3.364854D-01 - MO Center= 1.7D-01, 2.6D-01, 1.2D-01, r^2= 2.7D+00 + MO Center= 2.7D-01, -1.8D-01, 8.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.344075 2 C pz 11 0.320420 3 H s - 23 -0.313539 7 C pz 17 0.280344 5 H s - 25 0.268111 9 H s 21 0.256620 7 C px - 5 -0.253256 1 C pz 8 -0.247813 2 C px - 18 -0.243884 6 H s - + 10 0.356966 2 C pz 23 -0.322572 7 C pz + 11 0.320420 3 H s 17 0.280344 5 H s + 25 0.268111 9 H s 5 -0.265430 1 C pz + 22 -0.253151 7 C py 9 0.245384 2 C py + 18 -0.243884 6 H s 4 -0.139103 1 C py + Vector 14 Occ=2.000000D+00 E=-3.056767D-01 - MO Center= -2.7D-01, -1.5D-01, -1.0D-02, r^2= 2.2D+00 + MO Center= -1.4D-01, 2.7D-01, 1.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.492937 4 O px 4 0.371535 1 C py - 15 -0.284195 4 O py 24 0.241480 8 H s - 16 0.232486 4 O pz 8 -0.217247 2 C px - 9 -0.198520 2 C py 10 -0.199237 2 C pz - 21 0.192047 7 C px 11 -0.177480 3 H s - + 15 0.484362 4 O py 3 -0.379166 1 C px + 14 0.278472 4 O px 16 -0.256221 4 O pz + 24 -0.241480 8 H s 9 -0.229574 2 C py + 8 0.209548 2 C px 22 0.199377 7 C py + 11 0.177480 3 H s 10 0.172300 2 C pz + Vector 15 Occ=2.000000D+00 E=-2.325406D-01 - MO Center= -4.6D-01, -1.9D-01, -1.4D-03, r^2= 1.8D+00 + MO Center= -1.7D-01, 4.7D-01, 2.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.482068 2 C py 15 -0.446353 4 O py - 13 0.348481 4 O s 3 0.346467 1 C px - 5 0.254042 1 C pz 16 -0.239112 4 O pz - 4 0.222810 1 C py 14 -0.191700 4 O px - 26 0.178023 10 H s - + 8 0.487594 2 C px 14 -0.461206 4 O px + 4 -0.360772 1 C py 13 0.348481 4 O s + 3 0.233911 1 C px 5 0.222150 1 C pz + 15 0.215724 4 O py 16 -0.184137 4 O pz + 26 0.178023 10 H s 21 -0.130379 7 C px + Vector 16 Occ=2.000000D+00 E=-1.526757D-01 - MO Center= -7.5D-01, -6.1D-01, -1.6D-01, r^2= 1.1D+00 + MO Center= -5.9D-01, 7.8D-01, -8.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.797089 4 O pz 14 -0.473107 4 O px + 16 0.819364 4 O pz 15 0.465214 4 O py 11 -0.193931 3 H s 18 -0.193577 6 H s - 17 0.189696 5 H s 15 -0.183071 4 O py - 21 -0.154770 7 C px - + 17 0.189696 5 H s 22 0.154219 7 C py + 20 0.102496 7 C s 23 0.073167 7 C pz + 14 -0.070103 4 O px 24 -0.059967 8 H s + Vector 17 Occ=0.000000D+00 E= 2.311575D-01 - MO Center= -3.9D-01, 4.0D-02, 1.1D-01, r^2= 1.7D+00 + MO Center= 7.0D-02, 3.9D-01, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.735574 2 C py 14 0.518794 4 O px - 3 -0.474922 1 C px 4 -0.422615 1 C py - 5 -0.380613 1 C pz 15 -0.267962 4 O py - 16 0.250247 4 O pz 26 0.232516 10 H s - 24 -0.206142 8 H s - + 8 0.744776 2 C px 15 -0.511247 4 O py + 4 0.500309 1 C py 3 -0.440612 1 C px + 5 -0.323378 1 C pz 16 0.271655 4 O pz + 14 -0.261543 4 O px 26 0.232516 10 H s + 24 -0.206142 8 H s 2 -0.145902 1 C s + Vector 18 Occ=0.000000D+00 E= 3.106691D-01 - MO Center= -4.5D-01, -1.6D-01, -4.6D-02, r^2= 1.5D+00 + MO Center= -1.4D-01, 4.5D-01, -2.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.755042 4 O py 13 0.620568 4 O s - 4 0.554898 1 C py 7 -0.349303 2 C s - 10 0.336378 2 C pz 9 0.328351 2 C py - 2 -0.325530 1 C s 8 0.312443 2 C px - 24 -0.308798 8 H s 16 0.283178 4 O pz - + 14 0.769586 4 O px 13 0.620568 4 O s + 3 0.570000 1 C px 7 -0.349303 2 C s + 8 0.349514 2 C px 9 -0.333018 2 C py + 2 -0.325530 1 C s 24 -0.308798 8 H s + 15 -0.295089 4 O py 10 0.292446 2 C pz + Vector 19 Occ=0.000000D+00 E= 3.803588D-01 - MO Center= 1.2D-01, 1.3D-01, 2.6D-01, r^2= 2.9D+00 + MO Center= 1.5D-01, -1.3D-01, 2.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -0.664904 3 H s 10 0.608808 2 C pz - 23 0.550986 7 C pz 25 0.528796 9 H s - 18 -0.511174 6 H s 5 0.433367 1 C pz + 11 -0.664904 3 H s 10 0.627528 2 C pz + 23 0.573789 7 C pz 25 0.528796 9 H s + 18 -0.511174 6 H s 5 0.465871 1 C pz 2 0.356604 1 C s 26 -0.342466 10 H s - 17 0.335032 5 H s 4 -0.292767 1 C py - + 17 0.335032 5 H s 3 -0.234905 1 C px + Vector 20 Occ=0.000000D+00 E= 4.109588D-01 - MO Center= 5.8D-01, 2.2D-01, 3.9D-02, r^2= 2.3D+00 + MO Center= 1.9D-01, -5.9D-01, 6.0D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.883107 7 C px 7 0.834788 2 C s - 17 -0.580406 5 H s 8 0.573816 2 C px + 22 -0.878809 7 C py 7 0.834788 2 C s + 17 -0.580406 5 H s 9 -0.571835 2 C py 2 0.456625 1 C s 11 -0.437811 3 H s - 26 -0.348894 10 H s 5 -0.306278 1 C pz + 26 -0.348894 10 H s 5 -0.328089 1 C pz 24 -0.262778 8 H s 20 -0.235426 7 C s - - Vector 21 Occ=0.000000D+00 E= 4.370189D-01 - MO Center= -8.8D-01, 6.7D-01, -2.8D-02, r^2= 2.3D+00 + + Vector 21 Occ=0.000000D+00 E= 4.370188D-01 + MO Center= 7.1D-01, 8.5D-01, -9.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.215241 1 C s 18 -0.783366 6 H s 17 -0.771828 5 H s 7 -0.719494 2 C s - 11 0.373004 3 H s 21 -0.328414 7 C px - 4 0.302418 1 C py 20 0.267795 7 C s - 14 0.245515 4 O px 3 -0.202844 1 C px - - Vector 22 Occ=0.000000D+00 E= 4.425217D-01 - MO Center= 8.4D-03, 2.3D-01, 3.4D-02, r^2= 2.8D+00 + 11 0.373004 3 H s 22 0.333962 7 C py + 3 0.303150 1 C px 20 0.267796 7 C s + 15 -0.244855 4 O py 1 -0.196117 1 C s + + Vector 22 Occ=0.000000D+00 E= 4.425216D-01 + MO Center= 2.3D-01, -1.9D-02, 8.0D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.798781 2 C s 3 -0.662041 1 C px - 25 -0.639037 9 H s 23 -0.565455 7 C pz - 18 -0.549558 6 H s 11 -0.510277 3 H s - 4 0.359448 1 C py 8 -0.283861 2 C px - 26 0.276294 10 H s 22 0.260031 7 C py - + 7 0.798781 2 C s 4 0.640897 1 C py + 25 -0.639037 9 H s 23 -0.589638 7 C pz + 18 -0.549558 6 H s 11 -0.510278 3 H s + 3 0.413855 1 C px 9 0.279766 2 C py + 26 0.276293 10 H s 16 -0.222210 4 O pz + Vector 23 Occ=0.000000D+00 E= 4.683224D-01 - MO Center= 1.5D+00, 2.0D-01, 4.7D-02, r^2= 1.6D+00 + MO Center= 1.4D-01, -1.5D+00, 1.6D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.010541 7 C py 24 -0.890331 8 H s - 26 0.680557 10 H s 9 -0.375055 2 C py - 23 0.349187 7 C pz 2 0.297149 1 C s + 21 1.041477 7 C px 24 -0.890330 8 H s + 26 0.680558 10 H s 8 -0.375563 2 C px + 2 0.297149 1 C s 23 0.231865 7 C pz 13 -0.164278 4 O s 17 -0.160091 5 H s - 20 0.155059 7 C s - + 20 0.155057 7 C s 14 -0.146186 4 O px + Vector 24 Occ=0.000000D+00 E= 4.859826D-01 - MO Center= 1.7D+00, 7.3D-02, -2.5D-01, r^2= 1.9D+00 + MO Center= -3.1D-02, -1.6D+00, -2.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.435602 7 C s 26 -0.787063 10 H s - 25 -0.710566 9 H s 24 -0.672093 8 H s - 21 0.373474 7 C px 7 -0.353474 2 C s + 20 1.435602 7 C s 26 -0.787062 10 H s + 25 -0.710566 9 H s 24 -0.672094 8 H s + 22 -0.367923 7 C py 7 -0.353474 2 C s 17 0.239147 5 H s 11 0.228712 3 H s - 19 -0.228712 7 C s 23 -0.158994 7 C pz - + 19 -0.228712 7 C s 23 -0.157966 7 C pz + Vector 25 Occ=0.000000D+00 E= 5.466315D-01 - MO Center= -2.0D-01, 2.5D-01, 1.5D-01, r^2= 2.0D+00 + MO Center= 2.8D-01, 1.8D-01, 1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.946375 2 C px 5 0.724914 1 C pz - 17 0.559401 5 H s 4 -0.527129 1 C py - 20 -0.470371 7 C s 23 -0.470429 7 C pz - 2 0.368497 1 C s 18 -0.309030 6 H s - 7 -0.296254 2 C s 26 0.265335 10 H s - + 9 0.939891 2 C py 5 -0.777519 1 C pz + 17 -0.559401 5 H s 23 0.491398 7 C pz + 20 0.470371 7 C s 3 0.449467 1 C px + 2 -0.368497 1 C s 18 0.309030 6 H s + 7 0.296254 2 C s 26 -0.265335 10 H s + Vector 26 Occ=0.000000D+00 E= 5.682174D-01 - MO Center= -2.3D-02, 2.2D-01, 2.1D-01, r^2= 2.3D+00 + MO Center= 2.5D-01, 9.0D-03, 1.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.907062 2 C pz 11 -0.670571 3 H s - 3 0.660290 1 C px 18 0.535411 6 H s - 25 -0.460845 9 H s 23 -0.428411 7 C pz - 21 -0.392687 7 C px 5 -0.385782 1 C pz - 17 -0.296453 5 H s 20 0.245885 7 C s - + 10 0.925575 2 C pz 11 -0.670571 3 H s + 4 -0.644011 1 C py 18 0.535411 6 H s + 25 -0.460845 9 H s 23 -0.429206 7 C pz + 22 0.396950 7 C py 5 -0.371806 1 C pz + 17 -0.296453 5 H s 3 -0.255858 1 C px + center of mass -------------- - x = -0.09363142 y = -0.07222925 z = -0.00828829 + x = -0.06833129 y = 0.09685946 z = 0.00129810 moments of inertia (a.u.) ------------------ - 99.813555097785 -7.505678713032 -3.786791443876 - -7.505678713032 271.609884526384 -3.870407638705 - -3.786791443876 -3.870407638705 304.037353549283 - + 271.516984625276 0.000000000000 0.000000000001 + 0.000000000000 99.409912166667 -0.000000000000 + 0.000000000001 -0.000000000000 304.533896381510 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 - - 1 1 0 0 0.237574 0.118787 0.118787 -0.000000 - 1 0 1 0 0.408150 0.204075 0.204075 0.000000 - 1 0 0 1 0.160837 0.080418 0.080418 0.000000 - - 2 2 0 0 -16.922967 -81.422102 -81.422102 145.921237 - 2 1 1 0 -1.049255 -0.524616 -0.524616 -0.000023 - 2 1 0 1 -0.275586 -0.137803 -0.137803 0.000019 - 2 0 2 0 -18.006962 -29.090569 -29.090569 40.174177 - 2 0 1 1 -0.581286 -0.290648 -0.290648 0.000011 - 2 0 0 2 -16.763299 -21.487226 -21.487226 26.211153 - - int_init: cando_txs set to always be F + + 1 1 0 0 0.412354 0.206177 0.206177 0.000000 + 1 0 1 0 -0.258353 -0.129176 -0.129176 -0.000000 + 1 0 0 1 0.110061 0.055031 0.055031 -0.000000 + + 2 2 0 0 -18.020602 -29.119854 -29.119854 40.219106 + 2 1 1 0 1.129921 -1.873046 -1.873046 4.876014 + 2 1 0 1 -0.403333 0.546108 0.546108 -1.495550 + 2 0 2 0 -17.028791 -81.350453 -81.350453 145.672115 + 2 0 1 1 0.169371 -0.799899 -0.799899 1.769169 + 2 0 0 2 -16.643833 -21.529589 -21.529589 26.415346 + + + Parallel integral file used 3 records with 0 large values + NWChem TDDFT Module ------------------- - - + + dmo_tddft_cd_velocity - - + + General Information ------------------- - No. of orbitals : 52 - Alpha orbitals : 26 - Beta orbitals : 26 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 26 + No. of orbitals : 52 + Alpha orbitals : 26 + Beta orbitals : 26 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 26 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10D-10 - + Schwarz screening : 0.10D-10 + XC Information -------------- B3LYP Method XC Potential @@ -802,32 +832,32 @@ task tddft energy Becke 1988 Exchange Functional 0.72 non-local Lee-Yang-Parr Correlation Functional 0.81 VWN I RPA Correlation Functional 0.19 local - + TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets - No. of electrons : 32 - Alpha electrons : 16 - Beta electrons : 16 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal - Davidson threshold : 0.10D-05 - + Davidson threshold : 0.10D-05 + Memory Information ------------------ - Available GA space size is 52428124 doubles - Available MA space size is 26213884 doubles + Available GA space size is 485799344 doubles + Available MA space size is 566765060 doubles Length of a trial vector is 160 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2696432 doubles Estimated peak MA usage is 800 doubles - + 1 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -840,75 +870,88 @@ task tddft energy Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 1 0 0.26E-01 0.10+100 1.1 - 2 3 0 0.93E-02 0.15E-02 1.5 - 3 5 0 0.29E-02 0.48E-04 1.5 - 4 7 0 0.14E-02 0.48E-05 1.5 - 5 9 0 0.46E-03 0.88E-06 1.5 - 6 11 0 0.13E-03 0.98E-07 1.5 - 7 13 0 0.31E-04 0.86E-08 1.5 - 8 15 0 0.13E-04 0.23E-09 1.5 - 9 17 0 0.31E-05 0.20E-10 1.5 - 10 19 1 0.47E-06 0.19E-11 1.5 + fock_xcd3d: ctype 2 + fock_xcd3d: ctype 2 + 1 1 0 0.26E-01 0.10+100 1.2 + fock_xcd3d: ctype 2 + fock_xcd3d: ctype 2 + 2 3 0 0.93E-02 0.15E-02 1.6 + fock_xcd3d: ctype 2 + fock_xcd3d: ctype 2 + 3 5 0 0.29E-02 0.48E-04 1.6 + fock_xcd3d: ctype 2 + fock_xcd3d: ctype 2 + 4 7 0 0.14E-02 0.48E-05 1.6 + fock_xcd3d: ctype 2 + fock_xcd3d: ctype 2 + 5 9 0 0.46E-03 0.88E-06 1.6 + fock_xcd3d: ctype 2 + fock_xcd3d: ctype 2 + 6 11 0 0.13E-03 0.98E-07 1.6 + fock_xcd3d: ctype 2 + fock_xcd3d: ctype 2 + 7 13 0 0.31E-04 0.86E-08 1.7 + fock_xcd3d: ctype 2 + fock_xcd3d: ctype 2 + 8 15 0 0.13E-04 0.23E-09 1.8 + fock_xcd3d: ctype 2 + fock_xcd3d: ctype 2 + 9 17 0 0.31E-05 0.20E-10 1.6 + fock_xcd3d: ctype 2 + fock_xcd3d: ctype 2 + 10 19 1 0.47E-06 0.19E-11 1.6 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -190.645937913551 a.u. - + + Ground state a -190.645937913349 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a 0.309531795 a.u. 8.4228 eV + Root 1 singlet a 0.309531770 a.u. 8.4228 eV ---------------------------------------------------------------------------- - Transition Moments X 0.02712 Y 0.00013 Z 0.00431 - Transition Moments XX -0.13921 XY 0.08588 XZ 0.12048 - Transition Moments YY 0.03454 YZ -0.08784 ZZ 0.13197 - Dipole Oscillator Strength 0.00016 - + Transition Moments X 0.00063 Y 0.02718 Z -0.00388 + Transition Moments XX -0.00668 XY 0.10449 XZ 0.08113 + Transition Moments YY 0.12673 YZ 0.11042 ZZ -0.14735 + Dipole Oscillator Strength 0.0001555858 + Electric Quadrupole 0.0000000077 + Magnetic Dipole 0.0000013129 + Total Oscillator Strength 0.0001569064 + Electric Transition Dipole: - X 0.0271175 Y 0.0001305 Z 0.0043123 + X 0.0006282 Y 0.0271753 Z -0.0038837 Magnetic Transition Dipole (Length): - X 0.1037395 Y 0.3006937 Z 0.1352845 + X -0.3089557 Y 0.1194547 Z -0.0987796 Magnetic Transition Dipole * 1/c : - X 0.0007570 Y 0.0021943 Z 0.0009872 - Rotatory Strength (1E-40 esu**2cm**2): 1.6198056 - + X -0.0022546 Y 0.0008717 Z -0.0007208 + Rotatory Strength (1E-40 esu**2cm**2): 1.6198068 + Electric Transition Dipole (velocity representation): - X 0.0133995 Y 0.0015458 Z 0.0070198 + X -0.0017113 Y 0.0135876 Z -0.0066077 Oscillator Strength (velocity repr.) : 0.0000477 Oscillator Strength (mixed repr. ) : 0.0000813 - Rotatory Strength (velocity repr.) : 1.3222052 - - Occ. 16 a --- Virt. 17 a -0.99717 X - + Rotatory Strength (velocity repr.) : 1.3222002 + + Occ. 16 a --- Virt. 17 a 0.99717 X + Target root = 1 Target symmetry = none - Ground state energy = -190.645937913551 - Excitation energy = 0.309531794759 - Excited state energy = -190.336406118792 - + Ground state energy = -190.645937913349 + Excitation energy = 0.309531770494 + Excited state energy = -190.336406142855 + + stored tddft:energy -190.33640614285483 + + Task times cpu: 19.4s wall: 19.4s + - Task times cpu: 18.3s wall: 18.3s - - NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 687 687 3.89e+05 9600 3.05e+05 107 0 1540 -number of processes/call 1.01e+00 1.21e+00 1.08e+00 0.00e+00 0.00e+00 -bytes total: 3.07e+07 2.68e+06 2.12e+07 2.70e+03 0.00e+00 1.23e+04 -bytes remote: 4.45e+05 2.70e+05 6.57e+06 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 8146400 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -917,45 +960,64 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 17 51 + maximum number of blocks 21 53 current total bytes 0 0 - maximum total bytes 6788368 22511896 - maximum total K-bytes 6789 22512 + maximum total bytes 6207424 22511880 + maximum total K-bytes 6208 22512 maximum total M-bytes 7 23 - - + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + AUTHORS ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, - V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, - A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, - J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, - V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, - L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, - L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, - K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, - J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, - M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, - J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 18.3s wall: 18.4s + Total times cpu: 19.4s wall: 19.4s From cf6d4ee24fef0606ebeba01aeb9cf7346ac5062b Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 27 Sep 2023 11:34:08 -0700 Subject: [PATCH 303/392] nvfortran 23.7 --- travis/build_env.sh | 10 +++++++--- travis/nwchem.bashrc | 2 +- 2 files changed, 8 insertions(+), 4 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 931a498d01..c2c4b37a77 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -248,11 +248,12 @@ if [[ "$os" == "Linux" ]]; then if [[ "$FC" == "nvfortran" ]]; then $MYSUDO apt-get -y install lmod g++ libtinfo5 libncursesw5 lua-posix lua-filesystem lua-lpeg lua-luaossl nv_major=23 - nv_minor=3 + nv_minor=7 nverdot="$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' /' | $MYSUDO tee /etc/apt/sources.list.d/nvhpc.list + curl https://developer.download.nvidia.com/hpc-sdk/ubuntu/DEB-GPG-KEY-NVIDIA-HPC-SDK | sudo gpg --yes --dearmor -o /usr/share/keyrings/nvidia-hpcsdk-archive-keyring.gpg + echo 'deb [signed-by=/usr/share/keyrings/nvidia-hpcsdk-archive-keyring.gpg] https://developer.download.nvidia.com/hpc-sdk/ubuntu/'$arch_dpkg' /' | sudo tee /etc/apt/sources.list.d/nvhpc.list echo '*** added hpc-sdk source to /etc/aps ***' ls -lrt /etc/apt/sources.list.d/ || true ls -lrt /etc/apt/sources.list.d/nvhpc.list || true @@ -266,7 +267,10 @@ if [[ "$os" == "Linux" ]]; then export PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin:$PATH export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/lib:$LD_LIBRARY_PATH $MYSUDO /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin/makelocalrc -x - + #clean stuff we do not use + rm -rf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/profilers + rm -rf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/comm_libs + rm -rf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/math_libs export FC=nvfortran export CC=gcc nvfortran -V ;if [[ $? != 0 ]]; then echo "nvfortran install failed"; exit 1; fi diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc index 10ec46598a..bd39f52b92 100644 --- a/travis/nwchem.bashrc +++ b/travis/nwchem.bashrc @@ -42,7 +42,7 @@ fi if [[ "$FC" == "nvfortran" ]]; then nv_major=23 - nv_minor=3 + nv_minor=7 nverdot="$nv_major"."$nv_minor" export PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin:$PATH export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/lib:$LD_LIBRARY_PATH From 0c7ab3f0d4886a4a7ea3e222ae3c5d709c67bb3f Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 27 Sep 2023 11:45:57 -0700 Subject: [PATCH 304/392] nvfortran 23.7 --- travis/build_env.sh | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index c2c4b37a77..9804e688ea 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -268,9 +268,9 @@ if [[ "$os" == "Linux" ]]; then export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/lib:$LD_LIBRARY_PATH $MYSUDO /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin/makelocalrc -x #clean stuff we do not use - rm -rf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/profilers - rm -rf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/comm_libs - rm -rf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/math_libs + $MYSUDO rm -rf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/profilers + $MYSUDO rm -rf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/comm_libs + $MYSUDO rm -rf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/math_libs export FC=nvfortran export CC=gcc nvfortran -V ;if [[ $? != 0 ]]; then echo "nvfortran install failed"; exit 1; fi From 21255a592d9d1fe21011e6f50b0b1a272045d13a Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 27 Sep 2023 15:36:45 -0700 Subject: [PATCH 305/392] reduce size of intel installation --- travis/build_env.sh | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/travis/build_env.sh b/travis/build_env.sh index 9804e688ea..85f4a9e98f 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -174,6 +174,15 @@ if [[ "$os" == "Linux" ]]; then # sh ./"$hpc".sh -a -c -s --action remove --install-dir $IONEAPI_ROOT --eula accept sh ./"$base".sh -a -c -s --action install --components intel.oneapi.lin.mkl.devel --install-dir $IONEAPI_ROOT --eula accept + if [[ "$?" != 0 ]]; then + df -h + echo "base kit install failed: exit code " "${?}" + exit 1 + fi + rm -rf $IONEAPI_ROOT/mkl/latest/lib/ia32 + rm -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*sycl* + rm -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*_pgi_* + rm -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*_gf_* intel_components="intel.oneapi.lin.ifort-compiler:intel.oneapi.lin.dpcpp-cpp-compiler-pro" if [[ "$MPI_IMPL" == "intel" ]]; then intel_components+=":intel.oneapi.lin.mpi.devel" @@ -186,6 +195,7 @@ if [[ "$os" == "Linux" ]]; then echo "hpc kit install failed: exit code " "${?}" exit 1 fi + rm -rf $IONEAPI_ROOT/compiler/latest/linux/lib/oclfpga rm -f ./"$hpc".sh ./"$base".sh #Critical updates for 2023.2 # wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/0d65c8d4-f245-4756-80c4-6712b43cf835/l_fortran-compiler_p_2023.2.1.8.sh From 134e785e129d7a243bbc580e05f3388e6553fc09 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 28 Sep 2023 18:10:22 -0700 Subject: [PATCH 306/392] improve accuracy [ci skip] --- QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw | 4 +- .../au2-sarc-zora-mp/au2-sarc-zora-mp.out | 2316 +++++++++-------- 2 files changed, 1179 insertions(+), 1141 deletions(-) diff --git a/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw b/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw index ba9853810c..3b33a13386 100644 --- a/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw +++ b/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw @@ -107,9 +107,9 @@ end dft -grid fine +grid xfine xc b3lyp - convergence energy 1d-8 + convergence energy 1d-9 end driver diff --git a/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.out b/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.out index 700f917951..a901bc9e4d 100644 --- a/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.out +++ b/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.out @@ -1,11 +1,11 @@ - argument 1 = /Users/edo/nwchem/nwchem/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw - NWChem w/ OpenMP: maximum threads = 1 + argument 1 = /data/edo/nwchem/nwchem-symrot/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw ============================== echo of input deck ============================== echo set int:cando_txs f + start au2-sarc-zora-mp geometry @@ -112,10 +112,9 @@ end dft -grid fine +grid xfine xc b3lyp - maxiter 100 - convergence energy 1d-8 + convergence energy 1d-9 end driver @@ -135,7 +134,7 @@ task dft - Northwest Computational Chemistry Package (NWChem) 7.0.1 + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- @@ -143,7 +142,7 @@ task dft Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2020 + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -168,21 +167,21 @@ task dft Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Mon Jan 31 12:47:08 2022 + hostname = durian + program = /data/edo/nwchem/nwchem-symrot/bin/LINUX64/nwchem + date = Thu Sep 28 17:23:54 2023 - compiled = Fri_Jan_28_16:58:34_2022 - source = /Users/edo/nwchem/nwchem - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-3195-g27fae8c638 - ga revision = 5.8.1 + compiled = Thu_Sep_28_16:34:40_2023 + source = /data/edo/nwchem/nwchem-symrot + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-664-g1840480707 + ga revision = 5.8.0 use scalapack = T - input = /Users/edo/nwchem/nwchem/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw + input = /data/edo/nwchem/nwchem-symrot/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw prefix = au2-sarc-zora-mp. data base = ./au2-sarc-zora-mp.db status = startup - nproc = 2 + nproc = 1 time left = -1s @@ -190,10 +189,10 @@ task dft Memory information ------------------ - heap = 52195779 doubles = 398.2 Mbytes - stack = 52195783 doubles = 398.2 Mbytes - global = 29826161 doubles = 227.6 Mbytes (distinct from heap & stack) - total = 134217723 doubles = 1024.0 Mbytes + heap = 283383341 doubles = 2162.0 Mbytes + stack = 283383339 doubles = 2162.0 Mbytes + global = 161933340 doubles = 1235.5 Mbytes (distinct from heap & stack) + total = 728700020 doubles = 5559.5 Mbytes verify = yes hardfail = no @@ -434,7 +433,7 @@ task dft C. van Wullen, C. Michauk, J. Chem. Phys. 123, 204113 (2005) Reading Model Potential File: - /Users/edo/nwchem/nwchem/src/basis/libraries/rel-modelpotentials/modbas.4c + /data/edo/nwchem/nwchem-symrot/src/basis/libraries/rel-modelpotentials/modbas.4c int_init: cando_txs set to always be F Caching 1-el integrals @@ -454,10 +453,10 @@ task dft Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 100 + Maximum number of iterations: 50 AO basis - number of functions: 222 number of shells: 78 - Convergence on energy requested: 1.00D-08 + Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -472,14 +471,14 @@ task dft Grid Information ---------------- - Grid used for XC integration: fine + Grid used for XC integration: xfine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - Au 1.35 141 11.0 974 + Au 1.35 205 11.0 1454 Grid pruning is: on - Number of quadrature shells: 141 + Number of quadrature shells: 205 Spatial weights used: Erf1 Convergence Information @@ -494,25 +493,26 @@ task dft Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 18 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 - - Performing ZORA calculations - ---------------------------- + Schwarz screening/accCoul: 1.00D-10 + dft: using ZORA Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -35687.04229344 + Performing ZORA calculations + ---------------------------- + Read atomic ZORA corrections from ./au2-sarc-zora-mp.zora_sf @@ -524,7 +524,7 @@ task dft Grid_pts file = ./au2-sarc-zora-mp.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 26 Max. recs in file = 506625431 + Max. records in memory = 108 Max. recs in file = 3513903 Wrote atomic ZORA corrections to ./au2-sarc-zora-mp.zora_sf @@ -572,8 +572,8 @@ task dft 36 eu 37 a2u 38 a1g 39 eg 40 eg 41 eu 42 eu 43 b2u 44 b1u 45 b1g 46 b2g 47 a1g 48 a2u 49 eu 50 eu - 51 eg 52 eg 53 b2u 54 b1u 55 b1g - 56 b2g 57 eg 58 eg 59 eu 60 eu + 51 eg 52 eg 53 b2u 54 b1u 55 b2g + 56 b1g 57 eg 58 eg 59 eu 60 eu 61 a1g 62 a2u 63 a1g 64 eu 65 eu 66 eg 67 eg 68 a2u 69 a1g 70 eu 71 eu 72 b1g 73 b2g 74 b2u 75 b1u @@ -581,12 +581,22 @@ task dft 81 eu 82 eu 83 a1g 84 eg 85 eg 86 a2u 87 b1g 88 b2g 89 a1g - Time after variat. SCF: 12.3 - Time prior to 1st pass: 12.3 - Grid integrated density: 158.000060711163 - Requested integration accuracy: 0.10E-06 + WARNING: movecs_in_org=atomic not equal to movecs_in=./au2-sarc-zora-mp.movecs + Time after variat. SCF: 29.3 + Time prior to 1st pass: 29.3 - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + Integral file = ./au2-sarc-zora-mp.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 769 Max. records in file = 658906 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.919D+06 #integrals = 2.169D+07 #direct = 0.0% #cached =100.0% + + Grid integrated density: 158.000017200583 + Requested integration accuracy: 0.10E-07 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated Symmetry fudging @@ -594,107 +604,142 @@ task dft Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 18.32 18320475 - Stack Space remaining (MW): 52.10 52095940 + Heap Space remaining (MW): 231.66 231657589 + Stack Space remaining (MW): 283.28 283283492 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -38153.0920857807 -3.95D+04 5.34D-02 9.95D+07 32.2 - Grid integrated density: 158.000058469374 - Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 1 -38153.0922913230 -3.95D+04 5.34D-02 9.95D+07 82.9 + Grid integrated density: 158.000010720090 + Requested integration accuracy: 0.10E-07 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 2 -39314.1348185884 -1.16D+03 1.55D-02 4.14D+03 55.0 - Grid integrated density: 158.000022632520 - Requested integration accuracy: 0.10E-06 - d= 0,ls=0.0,diis 3 -39315.3210266825 -1.19D+00 1.96D-02 2.29D+02 76.5 - Grid integrated density: 158.000078557494 - Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -39314.1392464599 -1.16D+03 1.55D-02 4.14D+03 84.0 + Grid integrated density: 158.000015090045 + Requested integration accuracy: 0.10E-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -39315.3255723008 -1.19D+00 1.96D-02 2.29D+02 85.1 + Grid integrated density: 158.000014291226 + Requested integration accuracy: 0.10E-07 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 4 -39315.5407097021 -2.20D-01 1.40D-02 8.09D+01 95.8 - Grid integrated density: 158.000038141706 - Requested integration accuracy: 0.10E-06 - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -39315.5452511901 -2.20D-01 1.40D-02 8.09D+01 86.3 + Grid integrated density: 158.000013409740 + Requested integration accuracy: 0.10E-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 5 -39317.3657107000 -1.83D+00 4.67D-03 3.33D+00 114.6 - Grid integrated density: 158.000050613272 - Requested integration accuracy: 0.10E-06 - d= 0,ls=0.0,diis 6 -39317.5077479776 -1.42D-01 1.68D-03 3.44D-01 131.7 - Grid integrated density: 158.000047515749 - Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 5 -39317.3700939370 -1.82D+00 4.67D-03 3.33D+00 87.5 + Grid integrated density: 158.000014828472 + Requested integration accuracy: 0.10E-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -39317.5121460188 -1.42D-01 1.68D-03 3.44D-01 88.7 + Grid integrated density: 158.000014200886 + Requested integration accuracy: 0.10E-07 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + Resetting Diis - d= 0,ls=0.0,diis 7 -39317.5312709356 -2.35D-02 3.71D-04 2.98D-02 149.3 + d= 0,ls=0.0,diis 7 -39317.5356694173 -2.35D-02 3.72D-04 2.98D-02 89.9 - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 8 -39317.5333389278 -2.07D-03 1.49D-04 5.65D-04 167.0 - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 9 -39317.5332943603 4.46D-05 6.67D-05 1.91D-03 184.3 - - !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - d= 0,ls=0.0,diis 10 -39317.5333922155 -9.79D-05 1.33D-05 3.13D-05 201.7 + d= 0,ls=0.0,diis 8 -39317.5377776899 -2.11D-03 1.49D-04 5.67D-04 91.1 - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated - d= 0,ls=0.0,diis 11 -39317.5333944126 -2.20D-06 6.66D-06 2.02D-06 218.9 + d= 0,ls=0.0,diis 9 -39317.5377328940 4.48D-05 6.69D-05 1.92D-03 92.6 !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated - d= 0,ls=0.0,diis 12 -39317.5333945788 -1.66D-07 4.06D-06 5.41D-07 236.3 + d= 0,ls=0.0,diis 10 -39317.5378311265 -9.82D-05 1.33D-05 3.14D-05 94.1 - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated - d= 0,ls=0.0,diis 13 -39317.5333946451 -6.64D-08 1.00D-06 1.52D-08 253.4 + d= 0,ls=0.0,diis 11 -39317.5378333328 -2.21D-06 6.64D-06 2.03D-06 95.4 - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 34 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 34 vectors were symmetry contaminated - d= 0,ls=0.0,diis 14 -39317.5333946467 -1.62D-09 2.04D-08 8.59D-12 270.6 + d= 0,ls=0.0,diis 12 -39317.5378335002 -1.67D-07 4.09D-06 5.34D-07 96.6 + + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 13 -39317.5378335661 -6.59D-08 9.93D-07 1.51D-08 97.8 + + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 14 -39317.5378335677 -1.54D-09 2.05D-08 9.29D-12 99.1 + + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 15 -39317.5378335680 -2.91D-10 3.40D-09 5.60D-13 100.2 (nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F) - Total DFT energy = -39317.533394646736 - One electron energy = -56029.728721561019 - Coulomb energy = 16126.886647145555 - Exchange-Corr. energy = -735.729404634122 + Total DFT energy = -39317.537833567963 + One electron energy = -56029.733412548972 + Coulomb energy = 16126.886968309011 + Exchange-Corr. energy = -735.729473730846 Nuclear repulsion energy = 1321.038084402847 - Scaling correction = 1342.840304769116 + Scaling correction = 1342.841826852249 - Numeric. integr. density = 157.999999999015 + Numeric. integr. density = 158.000000001473 - Total iterative time = 258.5s + Total iterative time = 73.1s @@ -719,87 +764,83 @@ task dft ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.961357D+03 Symmetry=a2u - MO Center= 5.6D-29, -1.8D-28, 2.8D-11, r^2= 1.6D+00 + MO Center= -1.8D-45, -1.5D-45, -6.0D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.231415 1 Au s 115 -0.231415 2 Au s - 5 0.224509 1 Au s 116 -0.224509 2 Au s - 3 0.144386 1 Au s 114 -0.144386 2 Au s - 6 0.083128 1 Au s 117 -0.083128 2 Au s + 4 0.231414 1 Au s 115 -0.231414 2 Au s + 5 0.224510 1 Au s 116 -0.224510 2 Au s + 3 0.144387 1 Au s 114 -0.144387 2 Au s + 6 0.083127 1 Au s 117 -0.083127 2 Au s 2 0.080286 1 Au s 113 -0.080286 2 Au s Vector 2 Occ=2.000000D+00 E=-2.961357D+03 Symmetry=a1g - MO Center= 3.5D-39, 5.4D-39, -2.8D-11, r^2= 1.6D+00 + MO Center= -7.8D-19, 2.4D-19, -4.1D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.231415 1 Au s 115 0.231415 2 Au s - 5 0.224509 1 Au s 116 0.224509 2 Au s - 3 0.144386 1 Au s 114 0.144386 2 Au s - 6 0.083128 1 Au s 117 0.083128 2 Au s + 4 0.231414 1 Au s 115 0.231414 2 Au s + 5 0.224510 1 Au s 116 0.224510 2 Au s + 3 0.144387 1 Au s 114 0.144387 2 Au s + 6 0.083127 1 Au s 117 0.083127 2 Au s 2 0.080286 1 Au s 113 0.080286 2 Au s - Vector 3 Occ=2.000000D+00 E=-5.238348D+02 Symmetry=a2u - MO Center= 1.2D-40, -2.5D-41, -5.7D-16, r^2= 1.6D+00 + Vector 3 Occ=2.000000D+00 E=-5.238349D+02 Symmetry=a2u + MO Center= 1.2D-31, 1.8D-32, -4.3D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.385953 1 Au s 118 -0.385953 2 Au s + 7 0.385952 1 Au s 118 -0.385952 2 Au s 8 0.380155 1 Au s 119 -0.380155 2 Au s - 5 -0.139009 1 Au s 116 0.139009 2 Au s + 5 -0.139010 1 Au s 116 0.139010 2 Au s 4 -0.110578 1 Au s 115 0.110578 2 Au s - 3 -0.057261 1 Au s 114 0.057261 2 Au s + 3 -0.057262 1 Au s 114 0.057262 2 Au s - Vector 4 Occ=2.000000D+00 E=-5.238348D+02 Symmetry=a1g - MO Center= 1.1D-41, 2.8D-42, -1.5D-16, r^2= 1.6D+00 + Vector 4 Occ=2.000000D+00 E=-5.238349D+02 Symmetry=a1g + MO Center= -9.1D-35, 2.7D-35, 6.7D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.385957 1 Au s 118 0.385957 2 Au s 8 0.380145 1 Au s 119 0.380145 2 Au s 5 -0.139009 1 Au s 116 -0.139009 2 Au s - 4 -0.110579 1 Au s 115 -0.110579 2 Au s - 3 -0.057261 1 Au s 114 -0.057261 2 Au s + 4 -0.110578 1 Au s 115 -0.110578 2 Au s + 3 -0.057262 1 Au s 114 -0.057262 2 Au s - Vector 5 Occ=2.000000D+00 E=-4.532150D+02 Symmetry=eg - MO Center= 2.4D-28, 7.6D-28, -2.0D-16, r^2= 1.6D+00 + Vector 5 Occ=2.000000D+00 E=-4.532258D+02 Symmetry=eg + MO Center= 5.2D-32, 5.8D-32, -9.4D-18, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.326140 1 Au py 133 -0.326140 2 Au py - 19 0.253154 1 Au py 130 -0.253154 2 Au py - 25 0.191294 1 Au py 136 -0.191294 2 Au py - 21 0.104108 1 Au px 132 -0.104108 2 Au px - 18 0.080810 1 Au px 129 -0.080810 2 Au px + 22 0.252344 1 Au py 133 -0.252344 2 Au py + 21 0.231362 1 Au px 132 -0.231362 2 Au px + 19 0.195873 1 Au py 130 -0.195873 2 Au py + 18 0.179587 1 Au px 129 -0.179587 2 Au px + 25 0.148009 1 Au py 136 -0.148009 2 Au py - Vector 6 Occ=2.000000D+00 E=-4.531487D+02 Symmetry=eg - MO Center= 3.6D-28, -1.1D-28, -3.9D-16, r^2= 1.6D+00 + Vector 6 Occ=2.000000D+00 E=-4.531379D+02 Symmetry=eg + MO Center= -1.7D-33, 4.8D-34, 2.7D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.326140 1 Au px 132 -0.326140 2 Au px - 18 0.253154 1 Au px 129 -0.253154 2 Au px - 24 0.191294 1 Au px 135 -0.191294 2 Au px - 22 -0.104108 1 Au py 133 0.104108 2 Au py - 19 -0.080810 1 Au py 130 0.080810 2 Au py + 21 0.252344 1 Au px 132 -0.252344 2 Au px + 22 -0.231362 1 Au py 133 0.231362 2 Au py + 18 0.195873 1 Au px 129 -0.195873 2 Au px + 19 -0.179587 1 Au py 130 0.179587 2 Au py + 24 0.148009 1 Au px 135 -0.148009 2 Au px - Vector 7 Occ=2.000000D+00 E=-4.531961D+02 Symmetry=eu - MO Center= 6.6D-33, 1.9D-33, -3.3D-16, r^2= 1.6D+00 + Vector 7 Occ=2.000000D+00 E=-4.531858D+02 Symmetry=eu + MO Center= 2.0D-20, -2.9D-19, -8.8D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.329293 1 Au px 132 0.329293 2 Au px - 18 0.255601 1 Au px 129 0.255601 2 Au px - 24 0.193142 1 Au px 135 0.193142 2 Au px - 22 0.093661 1 Au py 133 0.093661 2 Au py - 19 0.072701 1 Au py 130 0.072701 2 Au py + 22 0.341555 1 Au py 133 0.341555 2 Au py + 19 0.265119 1 Au py 130 0.265119 2 Au py + 25 0.200334 1 Au py 136 0.200334 2 Au py - Vector 8 Occ=2.000000D+00 E=-4.531676D+02 Symmetry=eu - MO Center= 9.7D-34, -3.3D-33, -7.0D-16, r^2= 1.6D+00 + Vector 8 Occ=2.000000D+00 E=-4.531778D+02 Symmetry=eu + MO Center= 7.6D-19, 5.2D-20, -7.4D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.329293 1 Au py 133 0.329293 2 Au py - 19 0.255601 1 Au py 130 0.255601 2 Au py - 25 0.193142 1 Au py 136 0.193142 2 Au py - 21 -0.093661 1 Au px 132 -0.093661 2 Au px - 18 -0.072701 1 Au px 129 -0.072701 2 Au px + 21 0.341555 1 Au px 132 0.341555 2 Au px + 18 0.265119 1 Au px 129 0.265119 2 Au px + 24 0.200334 1 Au px 135 0.200334 2 Au px Vector 9 Occ=2.000000D+00 E=-4.531817D+02 Symmetry=a2u - MO Center= -2.4D-19, -2.3D-19, -4.9D-10, r^2= 1.6D+00 + MO Center= 1.7D-32, 1.9D-32, 3.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.342353 1 Au pz 134 0.342353 2 Au pz @@ -807,25 +848,25 @@ task dft 26 0.200805 1 Au pz 137 0.200805 2 Au pz Vector 10 Occ=2.000000D+00 E=-4.531817D+02 Symmetry=a1g - MO Center= -4.7D-29, -4.7D-29, 4.9D-10, r^2= 1.6D+00 + MO Center= 4.4D-33, 8.9D-33, 2.9D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.342353 1 Au pz 134 -0.342353 2 Au pz 20 0.265740 1 Au pz 131 -0.265740 2 Au pz 26 0.200803 1 Au pz 137 -0.200803 2 Au pz - Vector 11 Occ=2.000000D+00 E=-1.243031D+02 Symmetry=a2u - MO Center= -6.3D-36, 2.4D-35, 1.3D-16, r^2= 1.6D+00 + Vector 11 Occ=2.000000D+00 E=-1.243032D+02 Symmetry=a2u + MO Center= -2.2D-32, -2.7D-32, -2.5D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.558995 1 Au s 121 -0.558995 2 Au s + 10 0.558994 1 Au s 121 -0.558994 2 Au s 9 0.460589 1 Au s 120 -0.460589 2 Au s 8 -0.451725 1 Au s 119 0.451725 2 Au s 7 -0.315536 1 Au s 118 0.315536 2 Au s 5 0.072140 1 Au s 116 -0.072140 2 Au s Vector 12 Occ=2.000000D+00 E=-1.243031D+02 Symmetry=a1g - MO Center= -1.4D-32, 4.2D-32, -8.1D-18, r^2= 1.6D+00 + MO Center= -1.8D-33, -3.2D-33, -1.8D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.558785 1 Au s 121 0.558785 2 Au s @@ -834,48 +875,48 @@ task dft 7 -0.315515 1 Au s 118 -0.315515 2 Au s 5 0.072144 1 Au s 116 0.072144 2 Au s - Vector 13 Occ=2.000000D+00 E=-1.035770D+02 Symmetry=eg - MO Center= -6.4D-22, -5.9D-22, -3.3D-17, r^2= 1.6D+00 + Vector 13 Occ=2.000000D+00 E=-1.038191D+02 Symmetry=eg + MO Center= -8.8D-19, 6.7D-19, 2.8D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.392301 1 Au px 138 -0.392301 2 Au px - 28 0.359405 1 Au py 139 -0.359405 2 Au py - 30 0.158823 1 Au px 141 -0.158823 2 Au px - 21 -0.156836 1 Au px 132 0.156836 2 Au px - 31 0.145505 1 Au py 142 -0.145505 2 Au py + 27 0.431400 1 Au px 138 -0.431400 2 Au px + 28 -0.311394 1 Au py 139 0.311394 2 Au py + 30 0.174652 1 Au px 141 -0.174652 2 Au px + 21 -0.172468 1 Au px 132 0.172468 2 Au px + 31 -0.126068 1 Au py 142 0.126068 2 Au py - Vector 14 Occ=2.000000D+00 E=-1.038167D+02 Symmetry=eg - MO Center= 2.2D-21, -2.4D-21, 4.4D-17, r^2= 1.6D+00 + Vector 14 Occ=2.000000D+00 E=-1.035746D+02 Symmetry=eg + MO Center= -4.1D-32, -5.7D-32, 2.4D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.392301 1 Au py 139 0.392301 2 Au py - 27 0.359405 1 Au px 138 -0.359405 2 Au px - 31 -0.158823 1 Au py 142 0.158823 2 Au py - 22 0.156836 1 Au py 133 -0.156836 2 Au py - 30 0.145505 1 Au px 141 -0.145505 2 Au px + 28 0.431400 1 Au py 139 -0.431400 2 Au py + 27 0.311394 1 Au px 138 -0.311394 2 Au px + 31 0.174652 1 Au py 142 -0.174652 2 Au py + 22 -0.172468 1 Au py 133 0.172468 2 Au py + 30 0.126068 1 Au px 141 -0.126068 2 Au px - Vector 15 Occ=2.000000D+00 E=-1.037397D+02 Symmetry=eu - MO Center= 1.6D-34, 1.5D-33, 1.5D-16, r^2= 1.6D+00 + Vector 15 Occ=2.000000D+00 E=-1.038206D+02 Symmetry=eu + MO Center= 1.1D-21, -9.8D-22, -2.8D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.529707 1 Au px 138 0.529707 2 Au px - 30 0.214435 1 Au px 141 0.214435 2 Au px - 21 -0.211767 1 Au px 132 -0.211767 2 Au px - 18 -0.142905 1 Au px 129 -0.142905 2 Au px - 28 -0.049888 1 Au py 139 -0.049888 2 Au py + 27 0.403690 1 Au px 138 0.403690 2 Au px + 28 -0.346574 1 Au py 139 -0.346574 2 Au py + 30 0.163421 1 Au px 141 0.163421 2 Au px + 21 -0.161387 1 Au px 132 -0.161387 2 Au px + 31 -0.140299 1 Au py 142 -0.140299 2 Au py - Vector 16 Occ=2.000000D+00 E=-1.036537D+02 Symmetry=eu - MO Center= 6.3D-19, 9.4D-20, 3.0D-16, r^2= 1.6D+00 + Vector 16 Occ=2.000000D+00 E=-1.035731D+02 Symmetry=eu + MO Center= -2.8D-21, -3.2D-21, 4.8D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.529707 1 Au py 139 0.529707 2 Au py - 31 0.214435 1 Au py 142 0.214435 2 Au py - 22 -0.211767 1 Au py 133 -0.211767 2 Au py - 19 -0.142905 1 Au py 130 -0.142905 2 Au py - 27 0.049888 1 Au px 138 0.049888 2 Au px + 28 0.403690 1 Au py 139 0.403690 2 Au py + 27 0.346574 1 Au px 138 0.346574 2 Au px + 31 0.163421 1 Au py 142 0.163421 2 Au py + 22 -0.161387 1 Au py 133 -0.161387 2 Au py + 30 0.140299 1 Au px 141 0.140299 2 Au px Vector 17 Occ=2.000000D+00 E=-1.036956D+02 Symmetry=a2u - MO Center= -3.8D-18, -3.7D-18, -8.6D-10, r^2= 1.6D+00 + MO Center= 3.8D-19, -2.7D-19, -3.4D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.532027 1 Au pz 140 0.532027 2 Au pz @@ -885,7 +926,7 @@ task dft 26 0.032057 1 Au pz 137 0.032057 2 Au pz Vector 18 Occ=2.000000D+00 E=-1.036955D+02 Symmetry=a1g - MO Center= 6.6D-19, -2.6D-18, 8.6D-10, r^2= 1.6D+00 + MO Center= 2.1D-32, 5.1D-31, -2.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.532041 1 Au pz 140 -0.532041 2 Au pz @@ -894,104 +935,106 @@ task dft 20 -0.143537 1 Au pz 131 0.143537 2 Au pz 26 0.032052 1 Au pz 137 -0.032052 2 Au pz - Vector 19 Occ=2.000000D+00 E=-8.166994D+01 Symmetry=b1u - MO Center= -2.1D-33, -8.8D-34, 1.6D-16, r^2= 1.6D+00 + Vector 19 Occ=2.000000D+00 E=-8.166993D+01 Symmetry=b1u + MO Center= -4.5D-20, 6.2D-20, -2.9D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.413522 1 Au d -2 162 -0.413522 2 Au d -2 56 0.355883 1 Au d -2 167 -0.355883 2 Au d -2 61 0.048130 1 Au d -2 172 -0.048130 2 Au d -2 - Vector 20 Occ=2.000000D+00 E=-8.166994D+01 Symmetry=b2u - MO Center= 8.1D-33, 9.1D-33, 2.5D-18, r^2= 1.6D+00 + Vector 20 Occ=2.000000D+00 E=-8.166993D+01 Symmetry=b2u + MO Center= -1.9D-20, -1.4D-20, -3.9D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.413522 1 Au d 2 166 -0.413522 2 Au d 2 60 0.355883 1 Au d 2 171 -0.355883 2 Au d 2 65 0.048130 1 Au d 2 176 -0.048130 2 Au d 2 - Vector 21 Occ=2.000000D+00 E=-8.166994D+01 Symmetry=b2g - MO Center= -2.4D-19, -2.2D-20, -1.3D-16, r^2= 1.6D+00 + Vector 21 Occ=2.000000D+00 E=-8.166993D+01 Symmetry=b2g + MO Center= -6.2D-34, 1.1D-33, 2.1D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.413522 1 Au d -2 162 0.413522 2 Au d -2 56 0.355882 1 Au d -2 167 0.355882 2 Au d -2 61 0.048131 1 Au d -2 172 0.048131 2 Au d -2 - Vector 22 Occ=2.000000D+00 E=-8.166994D+01 Symmetry=b1g - MO Center= -2.5D-19, 2.7D-18, 2.1D-16, r^2= 1.6D+00 + Vector 22 Occ=2.000000D+00 E=-8.166993D+01 Symmetry=b1g + MO Center= -1.4D-32, -9.9D-34, 2.1D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.413522 1 Au d 2 166 0.413522 2 Au d 2 60 0.355882 1 Au d 2 171 0.355882 2 Au d 2 65 0.048131 1 Au d 2 176 0.048131 2 Au d 2 - Vector 23 Occ=2.000000D+00 E=-8.178190D+01 Symmetry=eg - MO Center= 2.0D-18, -1.6D-18, 3.0D-08, r^2= 1.6D+00 + Vector 23 Occ=2.000000D+00 E=-8.157941D+01 Symmetry=eg + MO Center= 8.7D-19, 1.1D-17, 3.3D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 0.319141 1 Au d 1 165 0.319141 2 Au d 1 - 59 0.274655 1 Au d 1 170 0.274655 2 Au d 1 - 52 0.262965 1 Au d -1 163 0.262965 2 Au d -1 - 57 0.226309 1 Au d -1 168 0.226309 2 Au d -1 - 64 0.037144 1 Au d 1 175 0.037144 2 Au d 1 + 52 0.412043 1 Au d -1 163 0.412043 2 Au d -1 + 57 0.354607 1 Au d -1 168 0.354607 2 Au d -1 + 62 0.047956 1 Au d -1 173 0.047956 2 Au d -1 + 54 -0.034958 1 Au d 1 165 -0.034958 2 Au d 1 + 59 -0.030085 1 Au d 1 170 -0.030085 2 Au d 1 - Vector 24 Occ=2.000000D+00 E=-8.155657D+01 Symmetry=eg - MO Center= 2.8D-18, 3.4D-18, 2.3D-08, r^2= 1.6D+00 + Vector 24 Occ=2.000000D+00 E=-8.175894D+01 Symmetry=eg + MO Center= 1.9D-18, -1.9D-19, 4.0D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.319141 1 Au d -1 163 0.319141 2 Au d -1 - 57 0.274655 1 Au d -1 168 0.274655 2 Au d -1 - 54 -0.262965 1 Au d 1 165 -0.262965 2 Au d 1 - 59 -0.226309 1 Au d 1 170 -0.226309 2 Au d 1 - 62 0.037144 1 Au d -1 173 0.037144 2 Au d -1 + 54 0.412043 1 Au d 1 165 0.412043 2 Au d 1 + 59 0.354607 1 Au d 1 170 0.354607 2 Au d 1 + 64 0.047956 1 Au d 1 175 0.047956 2 Au d 1 + 52 0.034958 1 Au d -1 163 0.034958 2 Au d -1 + 57 0.030085 1 Au d -1 168 0.030085 2 Au d -1 - Vector 25 Occ=2.000000D+00 E=-8.172918D+01 Symmetry=eu - MO Center= 4.0D-18, 2.7D-19, -2.8D-08, r^2= 1.6D+00 + Vector 25 Occ=2.000000D+00 E=-8.166921D+01 Symmetry=eu + MO Center= -4.0D-17, -1.3D-17, -3.3D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 0.412602 1 Au d 1 165 -0.412602 2 Au d 1 - 59 0.355087 1 Au d 1 170 -0.355087 2 Au d 1 - 64 0.048022 1 Au d 1 175 -0.048022 2 Au d 1 - 52 -0.027596 1 Au d -1 163 0.027596 2 Au d -1 + 54 0.392938 1 Au d 1 165 -0.392938 2 Au d 1 + 59 0.338164 1 Au d 1 170 -0.338164 2 Au d 1 + 52 -0.128849 1 Au d -1 163 0.128849 2 Au d -1 + 57 -0.110888 1 Au d -1 168 0.110888 2 Au d -1 + 64 0.045734 1 Au d 1 175 -0.045734 2 Au d 1 - Vector 26 Occ=2.000000D+00 E=-8.160907D+01 Symmetry=eu - MO Center= -2.4D-19, 3.5D-18, -2.6D-08, r^2= 1.6D+00 + Vector 26 Occ=2.000000D+00 E=-8.166895D+01 Symmetry=eu + MO Center= 1.3D-17, -3.9D-17, -4.1D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.412602 1 Au d -1 163 -0.412602 2 Au d -1 - 57 0.355087 1 Au d -1 168 -0.355087 2 Au d -1 - 62 0.048022 1 Au d -1 173 -0.048022 2 Au d -1 - 54 0.027596 1 Au d 1 165 -0.027596 2 Au d 1 + 52 0.392938 1 Au d -1 163 -0.392938 2 Au d -1 + 57 0.338164 1 Au d -1 168 -0.338164 2 Au d -1 + 54 0.128849 1 Au d 1 165 -0.128849 2 Au d 1 + 59 0.110888 1 Au d 1 170 -0.110888 2 Au d 1 + 62 0.045734 1 Au d -1 173 -0.045734 2 Au d -1 - Vector 27 Occ=2.000000D+00 E=-8.166885D+01 Symmetry=a1g - MO Center= -4.5D-18, -3.5D-18, 1.6D-08, r^2= 1.6D+00 + Vector 27 Occ=2.000000D+00 E=-8.166884D+01 Symmetry=a1g + MO Center= 2.8D-17, 5.2D-17, 1.9D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.413523 1 Au d 0 164 0.413523 2 Au d 0 58 0.355882 1 Au d 0 169 0.355882 2 Au d 0 63 0.048127 1 Au d 0 174 0.048127 2 Au d 0 - Vector 28 Occ=2.000000D+00 E=-8.166885D+01 Symmetry=a2u - MO Center= -1.2D-18, 1.8D-18, -1.6D-08, r^2= 1.6D+00 + Vector 28 Occ=2.000000D+00 E=-8.166884D+01 Symmetry=a2u + MO Center= -3.4D-18, -1.0D-17, -1.9D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.413523 1 Au d 0 164 -0.413523 2 Au d 0 58 0.355882 1 Au d 0 169 -0.355882 2 Au d 0 63 0.048128 1 Au d 0 174 -0.048128 2 Au d 0 - Vector 29 Occ=2.000000D+00 E=-2.728615D+01 Symmetry=a2u - MO Center= 6.8D-20, -1.7D-19, -5.0D-10, r^2= 1.6D+00 + Vector 29 Occ=2.000000D+00 E=-2.728616D+01 Symmetry=a2u + MO Center= 4.7D-19, -3.4D-19, 1.9D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 -0.733951 1 Au s 122 0.733951 2 Au s - 10 0.713399 1 Au s 121 -0.713399 2 Au s - 9 0.477155 1 Au s 120 -0.477155 2 Au s + 10 0.713398 1 Au s 121 -0.713398 2 Au s + 9 0.477156 1 Au s 120 -0.477156 2 Au s 12 -0.446876 1 Au s 123 0.446876 2 Au s 8 -0.305245 1 Au s 119 0.305245 2 Au s - Vector 30 Occ=2.000000D+00 E=-2.728615D+01 Symmetry=a1g - MO Center= 6.1D-18, -2.3D-18, 5.0D-10, r^2= 1.6D+00 + Vector 30 Occ=2.000000D+00 E=-2.728616D+01 Symmetry=a1g + MO Center= 1.9D-23, -4.8D-23, 3.5D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 -0.734091 1 Au s 122 -0.734091 2 Au s @@ -1000,48 +1043,48 @@ task dft 12 -0.446606 1 Au s 123 -0.446606 2 Au s 8 -0.305233 1 Au s 119 -0.305233 2 Au s - Vector 31 Occ=2.000000D+00 E=-2.047642D+01 Symmetry=eg - MO Center= 1.8D-18, 5.7D-18, 7.3D-11, r^2= 1.6D+00 + Vector 31 Occ=2.000000D+00 E=-2.047092D+01 Symmetry=eg + MO Center= 1.9D-17, 2.7D-17, -8.3D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.591596 1 Au px 144 -0.591596 2 Au px - 27 -0.422091 1 Au px 138 0.422091 2 Au px - 34 0.198876 1 Au py 145 -0.198876 2 Au py - 28 -0.141894 1 Au py 139 0.141894 2 Au py - 30 0.111857 1 Au px 141 -0.111857 2 Au px + 34 0.534638 1 Au py 145 -0.534638 2 Au py + 28 -0.381453 1 Au py 139 0.381453 2 Au py + 33 0.322024 1 Au px 144 -0.322024 2 Au px + 27 -0.229757 1 Au px 138 0.229757 2 Au px + 31 0.101088 1 Au py 142 -0.101088 2 Au py - Vector 32 Occ=2.000000D+00 E=-2.048766D+01 Symmetry=eg - MO Center= 5.4D-18, -1.9D-17, 2.9D-12, r^2= 1.6D+00 + Vector 32 Occ=2.000000D+00 E=-2.049317D+01 Symmetry=eg + MO Center= -2.7D-16, 1.6D-16, -5.5D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.591596 1 Au py 145 -0.591596 2 Au py - 28 -0.422091 1 Au py 139 0.422091 2 Au py - 33 -0.198876 1 Au px 144 0.198876 2 Au px - 27 0.141894 1 Au px 138 -0.141894 2 Au px - 31 0.111857 1 Au py 142 -0.111857 2 Au py + 33 0.534638 1 Au px 144 -0.534638 2 Au px + 27 -0.381453 1 Au px 138 0.381453 2 Au px + 34 -0.322024 1 Au py 145 0.322024 2 Au py + 28 0.229757 1 Au py 139 -0.229757 2 Au py + 30 0.101088 1 Au px 141 -0.101088 2 Au px - Vector 33 Occ=2.000000D+00 E=-2.049383D+01 Symmetry=eu - MO Center= 1.1D-14, -1.0D-14, -8.6D-13, r^2= 1.6D+00 + Vector 33 Occ=2.000000D+00 E=-2.049321D+01 Symmetry=eu + MO Center= 2.8D-20, -1.7D-20, 5.6D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.472034 1 Au px 144 0.472034 2 Au px - 34 -0.408220 1 Au py 145 -0.408220 2 Au py - 27 -0.336826 1 Au px 138 -0.336826 2 Au px - 28 0.291291 1 Au py 139 0.291291 2 Au py - 30 0.089278 1 Au px 141 0.089278 2 Au px + 33 0.532555 1 Au px 144 0.532555 2 Au px + 27 -0.380012 1 Au px 138 -0.380012 2 Au px + 34 -0.325337 1 Au py 145 -0.325337 2 Au py + 28 0.232149 1 Au py 139 0.232149 2 Au py + 30 0.100725 1 Au px 141 0.100725 2 Au px - Vector 34 Occ=2.000000D+00 E=-2.047024D+01 Symmetry=eu - MO Center= -1.4D-14, -1.6D-14, -7.5D-11, r^2= 1.6D+00 + Vector 34 Occ=2.000000D+00 E=-2.047087D+01 Symmetry=eu + MO Center= -2.2D-14, -3.7D-14, 8.2D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.472034 1 Au py 145 0.472034 2 Au py - 33 0.408220 1 Au px 144 0.408220 2 Au px - 28 -0.336826 1 Au py 139 -0.336826 2 Au py - 27 -0.291291 1 Au px 138 -0.291291 2 Au px - 31 0.089278 1 Au py 142 0.089278 2 Au py + 34 0.532555 1 Au py 145 0.532555 2 Au py + 28 -0.380012 1 Au py 139 -0.380012 2 Au py + 33 0.325337 1 Au px 144 0.325337 2 Au px + 27 -0.232149 1 Au px 138 -0.232149 2 Au px + 31 0.100725 1 Au py 142 0.100725 2 Au py Vector 35 Occ=2.000000D+00 E=-2.048198D+01 Symmetry=a2u - MO Center= -6.6D-18, 2.0D-17, -3.4D-12, r^2= 1.6D+00 + MO Center= 2.5D-16, -1.9D-16, 6.8D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.624207 1 Au pz 146 0.624207 2 Au pz @@ -1051,7 +1094,7 @@ task dft 38 0.074864 1 Au pz 149 0.074864 2 Au pz Vector 36 Occ=2.000000D+00 E=-2.048197D+01 Symmetry=a1g - MO Center= 3.6D-15, 2.6D-14, 3.4D-12, r^2= 1.6D+00 + MO Center= 2.3D-14, 3.7D-14, -7.7D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.624115 1 Au pz 146 -0.624115 2 Au pz @@ -1060,8 +1103,8 @@ task dft 23 0.110256 1 Au pz 134 -0.110256 2 Au pz 38 0.075023 1 Au pz 149 -0.075023 2 Au pz - Vector 37 Occ=2.000000D+00 E=-1.229436D+01 Symmetry=a1g - MO Center= -2.0D-18, 4.6D-17, 8.3D-08, r^2= 1.6D+00 + Vector 37 Occ=2.000000D+00 E=-1.229435D+01 Symmetry=a1g + MO Center= -3.3D-16, -5.3D-16, 5.1D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.442223 1 Au d 0 174 0.442223 2 Au d 0 @@ -1070,7 +1113,7 @@ task dft 58 -0.097197 1 Au d 0 169 -0.097197 2 Au d 0 Vector 38 Occ=2.000000D+00 E=-1.229434D+01 Symmetry=a2u - MO Center= -1.4D-17, 1.5D-17, -8.3D-08, r^2= 1.6D+00 + MO Center= 4.1D-18, -1.0D-19, -5.1D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.442249 1 Au d 0 174 -0.442249 2 Au d 0 @@ -1079,7 +1122,7 @@ task dft 58 -0.097204 1 Au d 0 169 0.097204 2 Au d 0 Vector 39 Occ=2.000000D+00 E=-1.229409D+01 Symmetry=b1u - MO Center= -4.0D-19, -6.4D-18, 6.3D-16, r^2= 1.6D+00 + MO Center= -4.6D-18, -4.2D-18, -2.6D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.442356 1 Au d -2 172 -0.442356 2 Au d -2 @@ -1088,7 +1131,7 @@ task dft 56 -0.097221 1 Au d -2 167 0.097221 2 Au d -2 Vector 40 Occ=2.000000D+00 E=-1.229409D+01 Symmetry=b2u - MO Center= -3.3D-19, -6.8D-19, -1.1D-16, r^2= 1.6D+00 + MO Center= 5.1D-19, -3.4D-19, 1.3D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.442356 1 Au d 2 176 -0.442356 2 Au d 2 @@ -1097,7 +1140,7 @@ task dft 60 -0.097221 1 Au d 2 171 0.097221 2 Au d 2 Vector 41 Occ=2.000000D+00 E=-1.229408D+01 Symmetry=b2g - MO Center= 8.6D-17, 2.6D-16, -5.3D-16, r^2= 1.6D+00 + MO Center= -2.9D-16, -1.7D-16, 3.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.442366 1 Au d -2 172 0.442366 2 Au d -2 @@ -1106,7 +1149,7 @@ task dft 56 -0.097223 1 Au d -2 167 -0.097223 2 Au d -2 Vector 42 Occ=2.000000D+00 E=-1.229408D+01 Symmetry=b1g - MO Center= 8.4D-17, -3.6D-18, 6.9D-17, r^2= 1.6D+00 + MO Center= -2.8D-16, 4.5D-16, -9.2D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.442366 1 Au d 2 176 0.442366 2 Au d 2 @@ -1114,174 +1157,172 @@ task dft 55 -0.223109 1 Au d 2 166 -0.223109 2 Au d 2 60 -0.097223 1 Au d 2 171 -0.097223 2 Au d 2 - Vector 43 Occ=2.000000D+00 E=-1.229403D+01 Symmetry=eg - MO Center= 1.9D-18, -1.5D-17, 3.2D-10, r^2= 1.6D+00 + Vector 43 Occ=2.000000D+00 E=-1.229277D+01 Symmetry=eg + MO Center= -5.1D-16, -2.2D-16, 3.9D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.439498 1 Au d -1 173 0.439498 2 Au d -1 - 67 0.347145 1 Au d -1 178 0.347145 2 Au d -1 - 52 -0.221685 1 Au d -1 163 -0.221685 2 Au d -1 - 57 -0.096594 1 Au d -1 168 -0.096594 2 Au d -1 - 64 0.049641 1 Au d 1 175 0.049641 2 Au d 1 + 62 0.442278 1 Au d -1 173 0.442278 2 Au d -1 + 67 0.349341 1 Au d -1 178 0.349341 2 Au d -1 + 52 -0.223088 1 Au d -1 163 -0.223088 2 Au d -1 + 57 -0.097205 1 Au d -1 168 -0.097205 2 Au d -1 - Vector 44 Occ=2.000000D+00 E=-1.229401D+01 Symmetry=eg - MO Center= 1.0D-15, -9.5D-15, 2.7D-08, r^2= 1.6D+00 + Vector 44 Occ=2.000000D+00 E=-1.229526D+01 Symmetry=eg + MO Center= -5.5D-16, 1.7D-17, 3.4D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.439498 1 Au d 1 175 0.439498 2 Au d 1 - 69 0.347145 1 Au d 1 180 0.347145 2 Au d 1 - 54 -0.221685 1 Au d 1 165 -0.221685 2 Au d 1 - 59 -0.096594 1 Au d 1 170 -0.096594 2 Au d 1 - 62 -0.049641 1 Au d -1 173 -0.049641 2 Au d -1 + 64 0.442278 1 Au d 1 175 0.442278 2 Au d 1 + 69 0.349341 1 Au d 1 180 0.349341 2 Au d 1 + 54 -0.223088 1 Au d 1 165 -0.223088 2 Au d 1 + 59 -0.097205 1 Au d 1 170 -0.097205 2 Au d 1 - Vector 45 Occ=2.000000D+00 E=-1.229121D+01 Symmetry=eu - MO Center= -3.3D-17, -2.6D-16, -1.8D-09, r^2= 1.6D+00 + Vector 45 Occ=2.000000D+00 E=-1.229128D+01 Symmetry=eu + MO Center= -9.3D-17, -1.4D-16, -3.9D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.438813 1 Au d -1 173 -0.438813 2 Au d -1 - 67 0.346563 1 Au d -1 178 -0.346563 2 Au d -1 - 52 -0.221335 1 Au d -1 163 0.221335 2 Au d -1 - 57 -0.096444 1 Au d -1 168 0.096444 2 Au d -1 - 64 -0.055451 1 Au d 1 175 0.055451 2 Au d 1 + 62 0.439050 1 Au d -1 173 -0.439050 2 Au d -1 + 67 0.346750 1 Au d -1 178 -0.346750 2 Au d -1 + 52 -0.221454 1 Au d -1 163 0.221454 2 Au d -1 + 57 -0.096496 1 Au d -1 168 0.096496 2 Au d -1 + 64 -0.053543 1 Au d 1 175 0.053543 2 Au d 1 - Vector 46 Occ=2.000000D+00 E=-1.229681D+01 Symmetry=eu - MO Center= -5.6D-15, 9.3D-15, -2.6D-08, r^2= 1.6D+00 + Vector 46 Occ=2.000000D+00 E=-1.229674D+01 Symmetry=eu + MO Center= -3.1D-16, -1.2D-16, -3.3D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.438813 1 Au d 1 175 -0.438813 2 Au d 1 - 69 0.346563 1 Au d 1 180 -0.346563 2 Au d 1 - 54 -0.221335 1 Au d 1 165 0.221335 2 Au d 1 - 59 -0.096444 1 Au d 1 170 0.096444 2 Au d 1 - 62 0.055451 1 Au d -1 173 -0.055451 2 Au d -1 + 64 0.439050 1 Au d 1 175 -0.439050 2 Au d 1 + 69 0.346750 1 Au d 1 180 -0.346750 2 Au d 1 + 54 -0.221454 1 Au d 1 165 0.221454 2 Au d 1 + 59 -0.096496 1 Au d 1 170 0.096496 2 Au d 1 + 62 0.053543 1 Au d -1 173 -0.053543 2 Au d -1 - Vector 47 Occ=2.000000D+00 E=-4.140959D+00 Symmetry=a1g - MO Center= 1.1D-17, 1.3D-17, -8.6D-16, r^2= 1.8D+00 + Vector 47 Occ=2.000000D+00 E=-4.140960D+00 Symmetry=a1g + MO Center= -2.0D-17, -3.2D-17, 1.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.665285 1 Au s 124 -0.665285 2 Au s - 11 0.628583 1 Au s 122 0.628583 2 Au s - 12 0.559592 1 Au s 123 0.559592 2 Au s + 13 -0.665286 1 Au s 124 -0.665286 2 Au s + 11 0.628584 1 Au s 122 0.628584 2 Au s + 12 0.559591 1 Au s 123 0.559591 2 Au s 14 -0.439709 1 Au s 125 -0.439709 2 Au s 10 -0.419225 1 Au s 121 -0.419225 2 Au s - Vector 48 Occ=2.000000D+00 E=-4.140282D+00 Symmetry=a2u - MO Center= 3.7D-14, 2.1D-14, 6.9D-13, r^2= 1.8D+00 + Vector 48 Occ=2.000000D+00 E=-4.140283D+00 Symmetry=a2u + MO Center= 3.7D-18, 2.4D-18, 2.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -0.664962 1 Au s 124 0.664962 2 Au s 11 0.629022 1 Au s 122 -0.629022 2 Au s 12 0.559528 1 Au s 123 -0.559528 2 Au s 14 -0.441177 1 Au s 125 0.441177 2 Au s - 10 -0.419477 1 Au s 121 0.419477 2 Au s + 10 -0.419476 1 Au s 121 0.419476 2 Au s - Vector 49 Occ=2.000000D+00 E=-3.176330D+00 Symmetry=a1g - MO Center= 4.0D-16, -7.8D-16, 1.6D-09, r^2= 1.6D+00 + Vector 49 Occ=2.000000D+00 E=-3.176329D+00 Symmetry=a1g + MO Center= 8.8D-16, -2.8D-15, -2.4D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.692660 1 Au f 0 205 -0.692660 2 Au f 0 101 0.049403 1 Au f 0 212 -0.049403 2 Au f 0 - Vector 50 Occ=2.000000D+00 E=-3.176219D+00 Symmetry=a2u - MO Center= 1.6D-17, -3.0D-16, -1.6D-09, r^2= 1.6D+00 + Vector 50 Occ=2.000000D+00 E=-3.176218D+00 Symmetry=a2u + MO Center= -2.4D-16, 2.2D-16, 2.4D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.692713 1 Au f 0 205 0.692713 2 Au f 0 101 0.049404 1 Au f 0 212 0.049404 2 Au f 0 - Vector 51 Occ=2.000000D+00 E=-3.175789D+00 Symmetry=eu - MO Center= 1.6D-14, 7.6D-15, 4.3D-09, r^2= 1.6D+00 + Vector 51 Occ=2.000000D+00 E=-3.175793D+00 Symmetry=eu + MO Center= 8.2D-13, 2.4D-13, 4.4D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.692020 1 Au f -1 204 0.692020 2 Au f -1 - 100 0.049171 1 Au f -1 211 0.049171 2 Au f -1 - 95 -0.030992 1 Au f 1 206 -0.030992 2 Au f 1 + 93 0.691952 1 Au f -1 204 0.691952 2 Au f -1 + 100 0.049166 1 Au f -1 211 0.049166 2 Au f -1 + 95 -0.032482 1 Au f 1 206 -0.032482 2 Au f 1 - Vector 52 Occ=2.000000D+00 E=-3.176270D+00 Symmetry=eu - MO Center= -1.2D-14, 8.8D-15, 5.5D-09, r^2= 1.6D+00 + Vector 52 Occ=2.000000D+00 E=-3.176266D+00 Symmetry=eu + MO Center= -8.8D-16, 9.2D-17, 3.6D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.692020 1 Au f 1 206 0.692020 2 Au f 1 - 102 0.049171 1 Au f 1 213 0.049171 2 Au f 1 - 93 0.030992 1 Au f -1 204 0.030992 2 Au f -1 + 95 0.691952 1 Au f 1 206 0.691952 2 Au f 1 + 102 0.049166 1 Au f 1 213 0.049166 2 Au f 1 + 93 0.032482 1 Au f -1 204 0.032482 2 Au f -1 - Vector 53 Occ=2.000000D+00 E=-3.176230D+00 Symmetry=eg - MO Center= 2.1D-16, -3.4D-16, -5.5D-09, r^2= 1.6D+00 + Vector 53 Occ=2.000000D+00 E=-3.175752D+00 Symmetry=eg + MO Center= -1.3D-13, -3.8D-14, -4.4D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.692024 1 Au f 1 206 -0.692024 2 Au f 1 - 102 0.049274 1 Au f 1 213 -0.049274 2 Au f 1 - 93 0.031079 1 Au f -1 204 -0.031079 2 Au f -1 + 93 0.691960 1 Au f -1 204 -0.691960 2 Au f -1 + 100 0.049269 1 Au f -1 211 -0.049269 2 Au f -1 + 95 -0.032486 1 Au f 1 206 0.032486 2 Au f 1 - Vector 54 Occ=2.000000D+00 E=-3.175748D+00 Symmetry=eg - MO Center= -4.9D-16, 1.1D-16, -4.3D-09, r^2= 1.6D+00 + Vector 54 Occ=2.000000D+00 E=-3.176225D+00 Symmetry=eg + MO Center= 6.5D-16, -4.8D-17, -3.6D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.692024 1 Au f -1 204 -0.692024 2 Au f -1 - 100 0.049274 1 Au f -1 211 -0.049274 2 Au f -1 - 95 -0.031079 1 Au f 1 206 0.031079 2 Au f 1 + 95 0.691960 1 Au f 1 206 -0.691960 2 Au f 1 + 102 0.049269 1 Au f 1 213 -0.049269 2 Au f 1 + 93 0.032486 1 Au f -1 204 -0.032486 2 Au f -1 Vector 55 Occ=2.000000D+00 E=-3.175464D+00 Symmetry=b1g - MO Center= -7.8D-15, -5.7D-15, 7.2D-10, r^2= 1.6D+00 + MO Center= 9.2D-15, -1.9D-13, 4.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.692776 1 Au f 2 207 -0.692776 2 Au f 2 103 0.049057 1 Au f 2 214 -0.049057 2 Au f 2 Vector 56 Occ=2.000000D+00 E=-3.175464D+00 Symmetry=b2g - MO Center= -1.5D-14, -1.7D-14, 3.6D-10, r^2= 1.6D+00 + MO Center= -8.3D-13, -3.9D-14, 1.2D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.692776 1 Au f -2 203 -0.692776 2 Au f -2 99 0.049057 1 Au f -2 210 -0.049057 2 Au f -2 - Vector 57 Occ=2.000000D+00 E=-3.175461D+00 Symmetry=b2u - MO Center= -1.9D-15, 7.7D-16, -7.2D-10, r^2= 1.6D+00 + Vector 57 Occ=2.000000D+00 E=-3.175460D+00 Symmetry=b2u + MO Center= -1.5D-15, 3.5D-14, -6.9D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.692774 1 Au f 2 207 0.692774 2 Au f 2 103 0.049104 1 Au f 2 214 0.049104 2 Au f 2 - Vector 58 Occ=2.000000D+00 E=-3.175461D+00 Symmetry=b1u - MO Center= 1.5D-15, 9.4D-15, -3.6D-10, r^2= 1.6D+00 + Vector 58 Occ=2.000000D+00 E=-3.175460D+00 Symmetry=b1u + MO Center= 1.5D-13, 7.2D-15, 6.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.692774 1 Au f -2 203 0.692774 2 Au f -2 99 0.049104 1 Au f -2 210 0.049104 2 Au f -2 - Vector 59 Occ=2.000000D+00 E=-3.174119D+00 Symmetry=eg - MO Center= -1.5D-17, 1.2D-17, 1.5D-09, r^2= 1.6D+00 + Vector 59 Occ=2.000000D+00 E=-3.174115D+00 Symmetry=eg + MO Center= -8.6D-16, 1.3D-16, 1.5D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 0.691244 1 Au f -3 202 -0.691244 2 Au f -3 - 98 0.048731 1 Au f -3 209 -0.048731 2 Au f -3 - 97 0.047163 1 Au f 3 208 -0.047163 2 Au f 3 + 91 0.691240 1 Au f -3 202 -0.691240 2 Au f -3 + 98 0.048730 1 Au f -3 209 -0.048730 2 Au f -3 + 97 0.047223 1 Au f 3 208 -0.047223 2 Au f 3 - Vector 60 Occ=2.000000D+00 E=-3.176483D+00 Symmetry=eg - MO Center= -7.8D-17, 4.8D-17, 2.0D-09, r^2= 1.6D+00 + Vector 60 Occ=2.000000D+00 E=-3.176486D+00 Symmetry=eg + MO Center= -2.5D-17, 3.9D-17, 2.1D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.691244 1 Au f 3 208 -0.691244 2 Au f 3 - 104 0.048731 1 Au f 3 215 -0.048731 2 Au f 3 - 91 -0.047163 1 Au f -3 202 0.047163 2 Au f -3 + 97 0.691240 1 Au f 3 208 -0.691240 2 Au f 3 + 104 0.048730 1 Au f 3 215 -0.048730 2 Au f 3 + 91 -0.047223 1 Au f -3 202 0.047223 2 Au f -3 - Vector 61 Occ=2.000000D+00 E=-3.176482D+00 Symmetry=eu - MO Center= 7.2D-17, 9.5D-17, -2.0D-09, r^2= 1.6D+00 + Vector 61 Occ=2.000000D+00 E=-3.174114D+00 Symmetry=eu + MO Center= -6.8D-19, 1.1D-18, -1.5D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.691244 1 Au f 3 208 0.691244 2 Au f 3 - 104 0.048724 1 Au f 3 215 0.048724 2 Au f 3 - 91 -0.047167 1 Au f -3 202 -0.047167 2 Au f -3 - - Vector 62 Occ=2.000000D+00 E=-3.174118D+00 Symmetry=eu - MO Center= -6.0D-17, -1.9D-16, -1.5D-09, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 91 0.691244 1 Au f -3 202 0.691244 2 Au f -3 + 91 0.691240 1 Au f -3 202 0.691240 2 Au f -3 98 0.048724 1 Au f -3 209 0.048724 2 Au f -3 - 97 0.047167 1 Au f 3 208 0.047167 2 Au f 3 + 97 0.047224 1 Au f 3 208 0.047224 2 Au f 3 + + Vector 62 Occ=2.000000D+00 E=-3.176486D+00 Symmetry=eu + MO Center= 4.5D-19, 2.1D-19, -2.1D-09, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.691240 1 Au f 3 208 0.691240 2 Au f 3 + 104 0.048724 1 Au f 3 215 0.048724 2 Au f 3 + 91 -0.047224 1 Au f -3 202 -0.047224 2 Au f -3 Vector 63 Occ=2.000000D+00 E=-2.331233D+00 Symmetry=a1g - MO Center= -1.5D-17, 1.6D-18, -6.5D-13, r^2= 1.9D+00 + MO Center= 7.9D-18, 2.1D-17, 5.1D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.514156 1 Au pz 152 -0.514156 2 Au pz @@ -1291,7 +1332,7 @@ task dft 44 0.112726 1 Au pz 155 -0.112726 2 Au pz Vector 64 Occ=2.000000D+00 E=-2.319544D+00 Symmetry=a2u - MO Center= -2.1D-17, -3.7D-18, 3.1D-16, r^2= 1.9D+00 + MO Center= 8.1D-17, 1.1D-16, -4.8D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.519562 1 Au pz 152 0.519562 2 Au pz @@ -1300,48 +1341,48 @@ task dft 29 0.203059 1 Au pz 140 0.203059 2 Au pz 44 0.111750 1 Au pz 155 0.111750 2 Au pz - Vector 65 Occ=2.000000D+00 E=-2.313927D+00 Symmetry=eu - MO Center= 8.1D-15, -3.3D-14, 4.2D-12, r^2= 1.9D+00 + Vector 65 Occ=2.000000D+00 E=-2.313947D+00 Symmetry=eu + MO Center= -3.0D-15, 1.2D-14, -1.4D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.516144 1 Au py 151 0.516144 2 Au py - 34 -0.440309 1 Au py 145 -0.440309 2 Au py - 37 0.257380 1 Au py 148 0.257380 2 Au py - 28 0.202380 1 Au py 139 0.202380 2 Au py - 43 0.112839 1 Au py 154 0.112839 2 Au py + 40 0.516097 1 Au py 151 0.516097 2 Au py + 34 -0.440269 1 Au py 145 -0.440269 2 Au py + 37 0.257357 1 Au py 148 0.257357 2 Au py + 28 0.202362 1 Au py 139 0.202362 2 Au py + 43 0.112829 1 Au py 154 0.112829 2 Au py - Vector 66 Occ=2.000000D+00 E=-2.314016D+00 Symmetry=eu - MO Center= -2.0D-15, 1.1D-14, 3.1D-12, r^2= 1.9D+00 + Vector 66 Occ=2.000000D+00 E=-2.313996D+00 Symmetry=eu + MO Center= -1.3D-14, 1.9D-15, -8.2D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.516144 1 Au px 150 0.516144 2 Au px - 33 -0.440309 1 Au px 144 -0.440309 2 Au px - 36 0.257380 1 Au px 147 0.257380 2 Au px - 27 0.202380 1 Au px 138 0.202380 2 Au px - 42 0.112839 1 Au px 153 0.112839 2 Au px + 39 0.516097 1 Au px 150 0.516097 2 Au px + 33 -0.440269 1 Au px 144 -0.440269 2 Au px + 36 0.257357 1 Au px 147 0.257357 2 Au px + 27 0.202362 1 Au px 138 0.202362 2 Au px + 42 0.112829 1 Au px 153 0.112829 2 Au px - Vector 67 Occ=2.000000D+00 E=-2.312863D+00 Symmetry=eg - MO Center= -6.7D-15, 2.1D-14, -4.2D-12, r^2= 1.9D+00 + Vector 67 Occ=2.000000D+00 E=-2.312936D+00 Symmetry=eg + MO Center= 2.8D-20, 1.5D-19, 7.9D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.517006 1 Au py 151 -0.517006 2 Au py - 34 -0.440717 1 Au py 145 0.440717 2 Au py - 37 0.257576 1 Au py 148 -0.257576 2 Au py - 28 0.202580 1 Au py 139 -0.202580 2 Au py - 43 0.112259 1 Au py 154 -0.112259 2 Au py + 39 0.516937 1 Au px 150 -0.516937 2 Au px + 33 -0.440658 1 Au px 144 0.440658 2 Au px + 36 0.257541 1 Au px 147 -0.257541 2 Au px + 27 0.202553 1 Au px 138 -0.202553 2 Au px + 42 0.112244 1 Au px 153 -0.112244 2 Au px - Vector 68 Occ=2.000000D+00 E=-2.312955D+00 Symmetry=eg - MO Center= -1.2D-15, 6.3D-17, -3.1D-12, r^2= 1.9D+00 + Vector 68 Occ=2.000000D+00 E=-2.312881D+00 Symmetry=eg + MO Center= -5.7D-15, 2.6D-14, 1.7D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.517006 1 Au px 150 -0.517006 2 Au px - 33 -0.440717 1 Au px 144 0.440717 2 Au px - 36 0.257576 1 Au px 147 -0.257576 2 Au px - 27 0.202580 1 Au px 138 -0.202580 2 Au px - 42 0.112259 1 Au px 153 -0.112259 2 Au px + 40 0.516937 1 Au py 151 -0.516937 2 Au py + 34 -0.440658 1 Au py 145 0.440658 2 Au py + 37 0.257541 1 Au py 148 -0.257541 2 Au py + 28 0.202553 1 Au py 139 -0.202553 2 Au py + 43 0.112244 1 Au py 154 -0.112244 2 Au py Vector 69 Occ=2.000000D+00 E=-3.740503D-01 Symmetry=a1g - MO Center= 1.8D-12, 1.3D-11, 4.2D-13, r^2= 2.1D+00 + MO Center= -1.1D-14, 5.0D-15, 4.9D-13, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.316673 1 Au d 0 189 0.316673 2 Au d 0 @@ -1350,28 +1391,28 @@ task dft 14 -0.149772 1 Au s 125 -0.149772 2 Au s 63 -0.148629 1 Au d 0 174 -0.148629 2 Au d 0 - Vector 70 Occ=2.000000D+00 E=-3.377243D-01 Symmetry=eu - MO Center= 8.6D-15, -2.1D-14, 1.4D-12, r^2= 2.3D+00 + Vector 70 Occ=2.000000D+00 E=-3.377124D-01 Symmetry=eu + MO Center= 1.8D-14, -6.9D-15, 1.4D-12, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 0.334687 1 Au d 1 190 -0.334687 2 Au d 1 - 74 0.297733 1 Au d 1 185 -0.297733 2 Au d 1 - 84 0.176357 1 Au d 1 195 -0.176357 2 Au d 1 - 64 -0.159381 1 Au d 1 175 0.159381 2 Au d 1 - 69 -0.065777 1 Au d 1 180 0.065777 2 Au d 1 + 77 0.332916 1 Au d -1 188 -0.332916 2 Au d -1 + 72 0.296158 1 Au d -1 183 -0.296158 2 Au d -1 + 82 0.175424 1 Au d -1 193 -0.175424 2 Au d -1 + 62 -0.158538 1 Au d -1 173 0.158538 2 Au d -1 + 67 -0.065429 1 Au d -1 178 0.065429 2 Au d -1 - Vector 71 Occ=2.000000D+00 E=-3.377116D-01 Symmetry=eu - MO Center= -2.0D-12, -1.3D-11, 1.1D-12, r^2= 2.3D+00 + Vector 71 Occ=2.000000D+00 E=-3.377234D-01 Symmetry=eu + MO Center= 3.7D-14, -6.3D-15, 1.4D-12, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.334687 1 Au d -1 188 -0.334687 2 Au d -1 - 72 0.297733 1 Au d -1 183 -0.297733 2 Au d -1 - 82 0.176357 1 Au d -1 193 -0.176357 2 Au d -1 - 62 -0.159381 1 Au d -1 173 0.159381 2 Au d -1 - 67 -0.065777 1 Au d -1 178 0.065777 2 Au d -1 + 79 0.332916 1 Au d 1 190 -0.332916 2 Au d 1 + 74 0.296158 1 Au d 1 185 -0.296158 2 Au d 1 + 84 0.175424 1 Au d 1 195 -0.175424 2 Au d 1 + 64 -0.158538 1 Au d 1 175 0.158538 2 Au d 1 + 69 -0.065429 1 Au d 1 180 0.065429 2 Au d 1 - Vector 72 Occ=2.000000D+00 E=-3.010038D-01 Symmetry=b2g - MO Center= 1.6D-13, 1.1D-14, -1.6D-16, r^2= 2.4D+00 + Vector 72 Occ=2.000000D+00 E=-3.010037D-01 Symmetry=b2g + MO Center= -9.1D-15, -2.2D-14, 1.2D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 0.345472 1 Au d -2 187 0.345472 2 Au d -2 @@ -1380,8 +1421,8 @@ task dft 61 -0.165484 1 Au d -2 172 -0.165484 2 Au d -2 66 -0.068199 1 Au d -2 177 -0.068199 2 Au d -2 - Vector 73 Occ=2.000000D+00 E=-3.010038D-01 Symmetry=b1g - MO Center= 1.2D-13, -8.6D-13, 2.5D-16, r^2= 2.4D+00 + Vector 73 Occ=2.000000D+00 E=-3.010037D-01 Symmetry=b1g + MO Center= -2.2D-15, -1.6D-14, -2.1D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.345472 1 Au d 2 191 0.345472 2 Au d 2 @@ -1390,8 +1431,8 @@ task dft 65 -0.165484 1 Au d 2 176 -0.165484 2 Au d 2 70 -0.068199 1 Au d 2 181 -0.068199 2 Au d 2 - Vector 74 Occ=2.000000D+00 E=-2.882164D-01 Symmetry=b1u - MO Center= 8.7D-15, 1.2D-16, 6.5D-16, r^2= 2.5D+00 + Vector 74 Occ=2.000000D+00 E=-2.882163D-01 Symmetry=b1u + MO Center= -7.3D-16, -1.4D-17, -3.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 0.354413 1 Au d -2 187 -0.354413 2 Au d -2 @@ -1400,8 +1441,8 @@ task dft 61 -0.169417 1 Au d -2 172 0.169417 2 Au d -2 66 -0.069727 1 Au d -2 177 0.069727 2 Au d -2 - Vector 75 Occ=2.000000D+00 E=-2.882164D-01 Symmetry=b2u - MO Center= 6.4D-16, -2.9D-14, -2.8D-16, r^2= 2.5D+00 + Vector 75 Occ=2.000000D+00 E=-2.882163D-01 Symmetry=b2u + MO Center= -2.6D-17, 9.1D-16, 2.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.354413 1 Au d 2 191 -0.354413 2 Au d 2 @@ -1410,138 +1451,128 @@ task dft 65 -0.169417 1 Au d 2 176 0.169417 2 Au d 2 70 -0.069727 1 Au d 2 181 0.069727 2 Au d 2 - Vector 76 Occ=2.000000D+00 E=-2.760490D-01 Symmetry=eg - MO Center= -7.3D-16, 1.3D-14, -1.2D-12, r^2= 2.7D+00 + Vector 76 Occ=2.000000D+00 E=-2.760285D-01 Symmetry=eg + MO Center= -1.1D-11, -3.4D-13, -1.6D-12, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.344074 1 Au d -1 188 0.344074 2 Au d -1 - 72 0.309508 1 Au d -1 183 0.309508 2 Au d -1 - 82 0.176745 1 Au d -1 193 0.176745 2 Au d -1 - 62 -0.163963 1 Au d -1 173 -0.163963 2 Au d -1 - 79 0.111675 1 Au d 1 190 0.111675 2 Au d 1 + 79 0.349037 1 Au d 1 190 0.349037 2 Au d 1 + 74 0.313972 1 Au d 1 185 0.313972 2 Au d 1 + 84 0.179294 1 Au d 1 195 0.179294 2 Au d 1 + 64 -0.166328 1 Au d 1 175 -0.166328 2 Au d 1 + 77 -0.095034 1 Au d -1 188 -0.095034 2 Au d -1 - Vector 77 Occ=2.000000D+00 E=-2.760292D-01 Symmetry=eg - MO Center= -4.1D-15, -2.5D-15, -1.4D-12, r^2= 2.7D+00 + Vector 77 Occ=2.000000D+00 E=-2.760496D-01 Symmetry=eg + MO Center= 1.5D-15, 6.4D-16, -1.3D-12, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 0.344074 1 Au d 1 190 0.344074 2 Au d 1 - 74 0.309508 1 Au d 1 185 0.309508 2 Au d 1 - 84 0.176745 1 Au d 1 195 0.176745 2 Au d 1 - 64 -0.163963 1 Au d 1 175 -0.163963 2 Au d 1 - 77 -0.111675 1 Au d -1 188 -0.111675 2 Au d -1 + 77 0.349037 1 Au d -1 188 0.349037 2 Au d -1 + 72 0.313972 1 Au d -1 183 0.313972 2 Au d -1 + 82 0.179294 1 Au d -1 193 0.179294 2 Au d -1 + 62 -0.166328 1 Au d -1 173 -0.166328 2 Au d -1 + 79 0.095034 1 Au d 1 190 0.095034 2 Au d 1 Vector 78 Occ=2.000000D+00 E=-2.711493D-01 Symmetry=a2u - MO Center= 7.1D-15, 1.3D-15, 1.7D-12, r^2= 2.7D+00 + MO Center= -4.6D-15, 1.4D-15, 1.6D-12, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.343848 1 Au d 0 189 -0.343848 2 Au d 0 73 0.311463 1 Au d 0 184 -0.311463 2 Au d 0 83 0.183177 1 Au d 0 194 -0.183177 2 Au d 0 63 -0.164501 1 Au d 0 174 0.164501 2 Au d 0 - 16 -0.123234 1 Au s 127 0.123234 2 Au s + 16 -0.123227 1 Au s 127 0.123227 2 Au s Vector 79 Occ=2.000000D+00 E=-2.615589D-01 Symmetry=a1g - MO Center= 1.8D-14, 3.7D-13, -2.2D-12, r^2= 3.6D+00 + MO Center= 4.6D-16, -1.5D-14, -2.0D-12, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.360160 1 Au s 128 0.360160 2 Au s - 16 0.294203 1 Au s 127 0.294203 2 Au s - 14 -0.292319 1 Au s 125 -0.292319 2 Au s - 13 -0.277436 1 Au s 124 -0.277436 2 Au s - 11 0.188030 1 Au s 122 0.188030 2 Au s + 16 0.294202 1 Au s 127 0.294202 2 Au s + 14 -0.292320 1 Au s 125 -0.292320 2 Au s + 13 -0.277435 1 Au s 124 -0.277435 2 Au s + 11 0.188031 1 Au s 122 0.188031 2 Au s Vector 80 Occ=0.000000D+00 E=-1.363575D-01 Symmetry=a2u - MO Center= -1.3D-15, -5.3D-16, 1.3D-15, r^2= 6.6D+00 + MO Center= -3.1D-15, 1.1D-15, -5.9D-14, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.518980 1 Au pz 161 0.518980 2 Au pz - 16 -0.455976 1 Au s 127 0.455976 2 Au s + 50 0.518976 1 Au pz 161 0.518976 2 Au pz + 16 -0.455972 1 Au s 127 0.455972 2 Au s 13 0.268926 1 Au s 124 -0.268926 2 Au s - 14 0.245645 1 Au s 125 -0.245645 2 Au s + 14 0.245646 1 Au s 125 -0.245646 2 Au s 12 -0.174403 1 Au s 123 0.174403 2 Au s - Vector 81 Occ=0.000000D+00 E=-2.370401D-02 Symmetry=eu - MO Center= -1.0D-13, -4.7D-14, 1.7D-15, r^2= 6.6D+00 + Vector 81 Occ=0.000000D+00 E=-2.370397D-02 Symmetry=eu + MO Center= -6.1D-15, 1.3D-14, -1.5D-14, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.506234 1 Au px 159 0.506234 2 Au px - 49 0.234988 1 Au py 160 0.234988 2 Au py - 39 -0.151324 1 Au px 150 -0.151324 2 Au px - 33 0.084285 1 Au px 144 0.084285 2 Au px - 40 -0.070243 1 Au py 151 -0.070243 2 Au py + 49 0.504201 1 Au py 160 0.504201 2 Au py + 48 -0.239319 1 Au px 159 -0.239319 2 Au px + 40 -0.150716 1 Au py 151 -0.150716 2 Au py + 34 0.083946 1 Au py 145 0.083946 2 Au py + 39 0.071538 1 Au px 150 0.071538 2 Au px - Vector 82 Occ=0.000000D+00 E=-2.370401D-02 Symmetry=eu - MO Center= -1.2D-15, 2.5D-15, -8.6D-15, r^2= 6.6D+00 + Vector 82 Occ=0.000000D+00 E=-2.370397D-02 Symmetry=eu + MO Center= 2.2D-15, 1.1D-15, -1.8D-14, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.506234 1 Au py 160 0.506234 2 Au py - 48 -0.234988 1 Au px 159 -0.234988 2 Au px - 40 -0.151324 1 Au py 151 -0.151324 2 Au py - 34 0.084285 1 Au py 145 0.084285 2 Au py - 39 0.070243 1 Au px 150 0.070243 2 Au px + 48 0.504201 1 Au px 159 0.504201 2 Au px + 49 0.239319 1 Au py 160 0.239319 2 Au py + 39 -0.150716 1 Au px 150 -0.150716 2 Au px + 33 0.083946 1 Au px 144 0.083946 2 Au px + 40 -0.071538 1 Au py 151 -0.071538 2 Au py - Vector 83 Occ=0.000000D+00 E=-4.481106D-03 Symmetry=a1g - MO Center= 4.4D-14, 1.4D-14, 4.3D-15, r^2= 8.5D+00 + Vector 83 Occ=0.000000D+00 E=-4.481108D-03 Symmetry=a1g + MO Center= -2.8D-16, 7.5D-16, -2.2D-15, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.595502 1 Au pz 161 -0.595502 2 Au pz 17 -0.465932 1 Au s 128 -0.465932 2 Au s 16 0.295055 1 Au s 127 0.295055 2 Au s 41 -0.198161 1 Au pz 152 0.198161 2 Au pz - 15 -0.120413 1 Au s 126 -0.120413 2 Au s + 15 -0.120412 1 Au s 126 -0.120412 2 Au s - Vector 84 Occ=0.000000D+00 E= 5.322041D-02 Symmetry=eg - MO Center= -6.0D-13, -3.4D-12, -1.7D-11, r^2= 8.6D+00 + Vector 84 Occ=0.000000D+00 E= 5.322043D-02 Symmetry=eg + MO Center= 4.4D-14, -3.3D-14, 4.9D-14, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.741538 1 Au py 160 -0.741538 2 Au py - 48 -0.420427 1 Au px 159 0.420427 2 Au px - 87 -0.137028 1 Au d -1 198 -0.137028 2 Au d -1 - 40 -0.132625 1 Au py 151 0.132625 2 Au py - 89 -0.077691 1 Au d 1 200 -0.077691 2 Au d 1 + 49 0.737351 1 Au py 160 -0.737351 2 Au py + 48 -0.427727 1 Au px 159 0.427727 2 Au px + 87 -0.136255 1 Au d -1 198 -0.136255 2 Au d -1 + 40 -0.131876 1 Au py 151 0.131876 2 Au py + 89 -0.079040 1 Au d 1 200 -0.079040 2 Au d 1 - Vector 85 Occ=0.000000D+00 E= 5.322041D-02 Symmetry=eg - MO Center= 7.3D-15, 6.3D-15, 2.4D-13, r^2= 8.6D+00 + Vector 85 Occ=0.000000D+00 E= 5.322043D-02 Symmetry=eg + MO Center= -4.8D-12, 1.5D-12, 4.4D-14, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.741538 1 Au px 159 -0.741538 2 Au px - 49 0.420427 1 Au py 160 -0.420427 2 Au py - 89 0.137028 1 Au d 1 200 0.137028 2 Au d 1 - 39 -0.132625 1 Au px 150 0.132625 2 Au px - 87 -0.077691 1 Au d -1 198 -0.077691 2 Au d -1 + 48 0.737351 1 Au px 159 -0.737351 2 Au px + 49 0.427727 1 Au py 160 -0.427727 2 Au py + 89 0.136255 1 Au d 1 200 0.136255 2 Au d 1 + 39 -0.131876 1 Au px 150 0.131876 2 Au px + 87 -0.079040 1 Au d -1 198 -0.079040 2 Au d -1 - Vector 86 Occ=0.000000D+00 E= 1.106819D-01 Symmetry=a2u - MO Center= 3.0D-15, -6.9D-15, 1.2D-12, r^2= 1.4D+01 + Vector 86 Occ=0.000000D+00 E= 1.106816D-01 Symmetry=a2u + MO Center= -4.9D-15, -2.3D-15, -1.2D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 8.210247 1 Au s 128 -8.210247 2 Au s - 50 5.419404 1 Au pz 161 5.419404 2 Au pz - 16 -1.780333 1 Au s 127 1.780333 2 Au s - 88 1.333913 1 Au d 0 199 -1.333913 2 Au d 0 - 15 0.693010 1 Au s 126 -0.693010 2 Au s + 17 8.210170 1 Au s 128 -8.210170 2 Au s + 50 5.419368 1 Au pz 161 5.419368 2 Au pz + 16 -1.780290 1 Au s 127 1.780290 2 Au s + 88 1.333902 1 Au d 0 199 -1.333902 2 Au d 0 + 15 0.692985 1 Au s 126 -0.692985 2 Au s - Vector 87 Occ=0.000000D+00 E= 1.410791D-01 Symmetry=a1g - MO Center= 2.2D-14, -1.8D-14, 2.0D-12, r^2= 9.0D+00 + Vector 87 Occ=0.000000D+00 E= 1.410792D-01 Symmetry=a1g + MO Center= -2.8D-14, -2.1D-15, 3.6D-12, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.075336 1 Au s 127 1.075336 2 Au s - 17 -0.973058 1 Au s 128 -0.973058 2 Au s - 88 0.805735 1 Au d 0 199 0.805735 2 Au d 0 - 15 -0.453263 1 Au s 126 -0.453263 2 Au s - 50 0.357497 1 Au pz 161 -0.357497 2 Au pz + 16 1.075332 1 Au s 127 1.075332 2 Au s + 17 -0.973056 1 Au s 128 -0.973056 2 Au s + 88 0.805736 1 Au d 0 199 0.805736 2 Au d 0 + 15 -0.453260 1 Au s 126 -0.453260 2 Au s + 50 0.357498 1 Au pz 161 -0.357498 2 Au pz - Vector 88 Occ=0.000000D+00 E= 1.535419D-01 Symmetry=b1g - MO Center= -2.8D-15, 1.8D-15, 5.2D-15, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 90 0.683793 1 Au d 2 201 0.683793 2 Au d 2 - 85 -0.206460 1 Au d 2 196 -0.206460 2 Au d 2 - 75 -0.115227 1 Au d 2 186 -0.115227 2 Au d 2 - 80 -0.067371 1 Au d 2 191 -0.067371 2 Au d 2 - 65 0.051004 1 Au d 2 176 0.051004 2 Au d 2 - - Vector 89 Occ=0.000000D+00 E= 1.535419D-01 Symmetry=b2g - MO Center= -1.4D-15, -7.5D-16, 5.4D-15, r^2= 8.3D+00 + Vector 88 Occ=0.000000D+00 E= 1.535419D-01 Symmetry=b2g + MO Center= 8.2D-15, 5.9D-15, 9.8D-17, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 0.683793 1 Au d -2 197 0.683793 2 Au d -2 @@ -1550,48 +1581,48 @@ task dft 76 -0.067371 1 Au d -2 187 -0.067371 2 Au d -2 61 0.051004 1 Au d -2 172 0.051004 2 Au d -2 - Vector 90 Occ=0.000000D+00 E= 1.765503D-01 Symmetry=a2u - MO Center= -6.7D-14, -3.9D-14, -1.1D-12, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 1.535419D-01 Symmetry=b1g + MO Center= -1.5D-15, 1.5D-15, -4.3D-16, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 5.700005 1 Au s 128 -5.700005 2 Au s - 50 3.148898 1 Au pz 161 3.148898 2 Au pz - 88 1.835473 1 Au d 0 199 -1.835473 2 Au d 0 - 16 -1.118458 1 Au s 127 1.118458 2 Au s - 15 0.294366 1 Au s 126 -0.294366 2 Au s + 90 0.683793 1 Au d 2 201 0.683793 2 Au d 2 + 85 -0.206460 1 Au d 2 196 -0.206460 2 Au d 2 + 75 -0.115227 1 Au d 2 186 -0.115227 2 Au d 2 + 80 -0.067371 1 Au d 2 191 -0.067371 2 Au d 2 + 65 0.051004 1 Au d 2 176 0.051004 2 Au d 2 + + Vector 90 Occ=0.000000D+00 E= 1.765504D-01 Symmetry=a2u + MO Center= -9.6D-15, 3.3D-15, -3.8D-12, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 5.699924 1 Au s 128 -5.699924 2 Au s + 50 3.148860 1 Au pz 161 3.148860 2 Au pz + 88 1.835462 1 Au d 0 199 -1.835462 2 Au d 0 + 16 -1.118415 1 Au s 127 1.118415 2 Au s + 15 0.294344 1 Au s 126 -0.294344 2 Au s Vector 91 Occ=0.000000D+00 E= 1.949667D-01 Symmetry=eu - MO Center= -1.0D-14, -9.6D-15, 1.9D-11, r^2= 1.0D+01 + MO Center= -1.4D-15, 1.4D-15, 1.5D-12, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 -0.582247 1 Au d 1 200 0.582247 2 Au d 1 - 87 0.559075 1 Au d -1 198 -0.559075 2 Au d -1 - 48 -0.240757 1 Au px 159 -0.240757 2 Au px - 49 -0.231175 1 Au py 160 -0.231175 2 Au py - 84 0.175523 1 Au d 1 195 -0.175523 2 Au d 1 + 87 0.580996 1 Au d -1 198 -0.580996 2 Au d -1 + 89 0.560375 1 Au d 1 200 -0.560375 2 Au d 1 + 49 -0.240239 1 Au py 160 -0.240239 2 Au py + 48 0.231713 1 Au px 159 0.231713 2 Au px + 82 -0.175146 1 Au d -1 193 0.175146 2 Au d -1 Vector 92 Occ=0.000000D+00 E= 1.949667D-01 Symmetry=eu - MO Center= 1.2D-14, -1.3D-14, 1.3D-12, r^2= 1.0D+01 + MO Center= -1.0D-14, -1.0D-14, 1.7D-12, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.582247 1 Au d -1 198 -0.582247 2 Au d -1 - 89 0.559075 1 Au d 1 200 -0.559075 2 Au d 1 - 49 -0.240757 1 Au py 160 -0.240757 2 Au py - 48 0.231175 1 Au px 159 0.231175 2 Au px - 82 -0.175523 1 Au d -1 193 0.175523 2 Au d -1 + 89 -0.580996 1 Au d 1 200 0.580996 2 Au d 1 + 87 0.560375 1 Au d -1 198 -0.560375 2 Au d -1 + 48 -0.240239 1 Au px 159 -0.240239 2 Au px + 49 -0.231713 1 Au py 160 -0.231713 2 Au py + 84 0.175146 1 Au d 1 195 -0.175146 2 Au d 1 - Vector 93 Occ=0.000000D+00 E= 2.102413D-01 Symmetry=b2u - MO Center= -2.0D-14, -2.7D-14, -4.9D-15, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 90 1.081899 1 Au d 2 201 -1.081899 2 Au d 2 - 85 -0.232301 1 Au d 2 196 0.232301 2 Au d 2 - 75 -0.101643 1 Au d 2 186 0.101643 2 Au d 2 - 80 -0.044204 1 Au d 2 191 0.044204 2 Au d 2 - 65 0.042934 1 Au d 2 176 -0.042934 2 Au d 2 - - Vector 94 Occ=0.000000D+00 E= 2.102413D-01 Symmetry=b1u - MO Center= -1.5D-13, 7.3D-14, -5.3D-15, r^2= 1.0D+01 + Vector 93 Occ=0.000000D+00 E= 2.102413D-01 Symmetry=b1u + MO Center= 5.4D-13, 1.0D-12, -6.5D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.081899 1 Au d -2 197 -1.081899 2 Au d -2 @@ -1600,128 +1631,138 @@ task dft 76 -0.044204 1 Au d -2 187 0.044204 2 Au d -2 61 0.042934 1 Au d -2 172 -0.042934 2 Au d -2 - Vector 95 Occ=0.000000D+00 E= 2.620887D-01 Symmetry=a1g - MO Center= -2.9D-14, 4.3D-14, -5.0D-13, r^2= 1.0D+01 + Vector 94 Occ=0.000000D+00 E= 2.102413D-01 Symmetry=b2u + MO Center= 4.3D-12, -2.5D-12, 1.2D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.323994 1 Au s 127 2.323994 2 Au s - 17 -1.296214 1 Au s 128 -1.296214 2 Au s - 15 -0.952124 1 Au s 126 -0.952124 2 Au s - 47 -0.821177 1 Au pz 158 0.821177 2 Au pz - 88 -0.589148 1 Au d 0 199 -0.589148 2 Au d 0 + 90 1.081899 1 Au d 2 201 -1.081899 2 Au d 2 + 85 -0.232301 1 Au d 2 196 0.232301 2 Au d 2 + 75 -0.101643 1 Au d 2 186 0.101643 2 Au d 2 + 80 -0.044204 1 Au d 2 191 0.044204 2 Au d 2 + 65 0.042934 1 Au d 2 176 -0.042934 2 Au d 2 - Vector 96 Occ=0.000000D+00 E= 2.660221D-01 Symmetry=eg - MO Center= 5.1D-14, 6.3D-14, -1.4D-12, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 2.620888D-01 Symmetry=a1g + MO Center= 6.9D-15, 4.8D-15, 2.3D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 1.619296 1 Au d -1 198 1.619296 2 Au d -1 - 49 1.554277 1 Au py 160 -1.554277 2 Au py - 89 -1.295180 1 Au d 1 200 -1.295180 2 Au d 1 - 48 1.243175 1 Au px 159 -1.243175 2 Au px - 82 -0.195914 1 Au d -1 193 -0.195914 2 Au d -1 + 16 2.323986 1 Au s 127 2.323986 2 Au s + 17 -1.296211 1 Au s 128 -1.296211 2 Au s + 15 -0.952119 1 Au s 126 -0.952119 2 Au s + 47 -0.821180 1 Au pz 158 0.821180 2 Au pz + 88 -0.589146 1 Au d 0 199 -0.589146 2 Au d 0 - Vector 97 Occ=0.000000D+00 E= 2.660221D-01 Symmetry=eg - MO Center= 2.1D-14, 3.1D-14, -1.7D-12, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 2.660220D-01 Symmetry=eg + MO Center= -3.8D-15, -2.9D-16, -1.3D-12, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 -1.619296 1 Au d 1 200 -1.619296 2 Au d 1 - 48 1.554277 1 Au px 159 -1.554277 2 Au px - 87 -1.295180 1 Au d -1 198 -1.295180 2 Au d -1 - 49 -1.243175 1 Au py 160 1.243175 2 Au py - 84 0.195914 1 Au d 1 195 0.195914 2 Au d 1 + 87 1.615625 1 Au d -1 198 1.615625 2 Au d -1 + 49 1.550754 1 Au py 160 -1.550754 2 Au py + 89 -1.299757 1 Au d 1 200 -1.299757 2 Au d 1 + 48 1.247569 1 Au px 159 -1.247569 2 Au px + 82 -0.195470 1 Au d -1 193 -0.195470 2 Au d -1 + + Vector 97 Occ=0.000000D+00 E= 2.660220D-01 Symmetry=eg + MO Center= 2.3D-13, 3.3D-13, -2.0D-12, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 -1.615625 1 Au d 1 200 -1.615625 2 Au d 1 + 48 1.550754 1 Au px 159 -1.550754 2 Au px + 87 -1.299757 1 Au d -1 198 -1.299757 2 Au d -1 + 49 -1.247569 1 Au py 160 1.247569 2 Au py + 84 0.195470 1 Au d 1 195 0.195470 2 Au d 1 Vector 98 Occ=0.000000D+00 E= 2.965506D-01 Symmetry=eu - MO Center= -1.9D-14, 4.7D-14, 1.7D-13, r^2= 6.8D+00 + MO Center= 1.1D-15, 1.4D-14, 4.6D-13, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 1.392413 1 Au py 157 1.392413 2 Au py - 49 -0.837491 1 Au py 160 -0.837491 2 Au py - 45 -0.479773 1 Au px 156 -0.479773 2 Au px - 43 -0.365973 1 Au py 154 -0.365973 2 Au py - 48 0.288568 1 Au px 159 0.288568 2 Au px + 45 1.388049 1 Au px 156 1.388049 2 Au px + 48 -0.834866 1 Au px 159 -0.834866 2 Au px + 46 0.492256 1 Au py 157 0.492256 2 Au py + 42 -0.364826 1 Au px 153 -0.364826 2 Au px + 49 -0.296076 1 Au py 160 -0.296076 2 Au py Vector 99 Occ=0.000000D+00 E= 2.965506D-01 Symmetry=eu - MO Center= 1.4D-14, 8.5D-15, -7.2D-12, r^2= 6.8D+00 + MO Center= -6.2D-15, -3.3D-14, 3.8D-13, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.392413 1 Au px 156 1.392413 2 Au px - 48 -0.837491 1 Au px 159 -0.837491 2 Au px - 46 0.479773 1 Au py 157 0.479773 2 Au py - 42 -0.365973 1 Au px 153 -0.365973 2 Au px - 49 -0.288568 1 Au py 160 -0.288568 2 Au py + 46 1.388049 1 Au py 157 1.388049 2 Au py + 49 -0.834866 1 Au py 160 -0.834866 2 Au py + 45 -0.492256 1 Au px 156 -0.492256 2 Au px + 43 -0.364826 1 Au py 154 -0.364826 2 Au py + 48 0.296076 1 Au px 159 0.296076 2 Au px - Vector 100 Occ=0.000000D+00 E= 3.520489D-01 Symmetry=a1g - MO Center= 4.8D-15, -3.0D-14, 1.4D-13, r^2= 7.2D+00 + Vector 100 Occ=0.000000D+00 E= 3.520486D-01 Symmetry=a1g + MO Center= 1.6D-14, 5.2D-14, -2.6D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.878367 1 Au s 127 2.878367 2 Au s - 50 -1.826238 1 Au pz 161 1.826238 2 Au pz + 16 2.878370 1 Au s 127 2.878370 2 Au s + 50 -1.826237 1 Au pz 161 1.826237 2 Au pz 47 1.528801 1 Au pz 158 -1.528801 2 Au pz - 17 -1.182414 1 Au s 88 -1.177186 1 Au d 0 - 128 -1.182414 2 Au s 199 -1.177186 2 Au d 0 + 17 -1.182416 1 Au s 88 -1.177187 1 Au d 0 + 128 -1.182416 2 Au s 199 -1.177187 2 Au d 0 Vector 101 Occ=0.000000D+00 E= 3.728958D-01 Symmetry=eg - MO Center= -7.6D-16, 8.5D-16, 7.1D-12, r^2= 8.0D+00 + MO Center= -1.4D-14, 9.1D-15, -2.2D-13, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 1.773931 1 Au px 159 -1.773931 2 Au px - 49 -1.749996 1 Au py 160 1.749996 2 Au py - 45 -1.231644 1 Au px 156 1.231644 2 Au px - 46 1.215026 1 Au py 157 -1.215026 2 Au py - 89 -0.712307 1 Au d 1 200 -0.712307 2 Au d 1 + 48 1.777747 1 Au px 159 -1.777747 2 Au px + 49 -1.746118 1 Au py 160 1.746118 2 Au py + 45 -1.234295 1 Au px 156 1.234295 2 Au px + 46 1.212334 1 Au py 157 -1.212334 2 Au py + 89 -0.713839 1 Au d 1 200 -0.713839 2 Au d 1 Vector 102 Occ=0.000000D+00 E= 3.728958D-01 Symmetry=eg - MO Center= 1.8D-15, 1.8D-16, -9.3D-14, r^2= 8.0D+00 + MO Center= -4.5D-14, 2.6D-14, -7.2D-14, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 1.773931 1 Au py 160 -1.773931 2 Au py - 48 1.749996 1 Au px 159 -1.749996 2 Au px - 46 -1.231644 1 Au py 157 1.231644 2 Au py - 45 -1.215026 1 Au px 156 1.215026 2 Au px - 87 0.712307 1 Au d -1 198 0.712307 2 Au d -1 + 49 1.777747 1 Au py 160 -1.777747 2 Au py + 48 1.746118 1 Au px 159 -1.746118 2 Au px + 46 -1.234295 1 Au py 157 1.234295 2 Au py + 45 -1.212334 1 Au px 156 1.212334 2 Au px + 87 0.713839 1 Au d -1 198 0.713839 2 Au d -1 - Vector 103 Occ=0.000000D+00 E= 4.545811D-01 Symmetry=a2u - MO Center= -1.3D-15, -6.7D-16, -1.1D-12, r^2= 9.1D+00 + Vector 103 Occ=0.000000D+00 E= 4.545834D-01 Symmetry=a2u + MO Center= -1.9D-15, -1.3D-15, 2.1D-13, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 15.438627 1 Au s 128 -15.438627 2 Au s - 50 7.742642 1 Au pz 161 7.742642 2 Au pz - 16 -6.934420 1 Au s 127 6.934420 2 Au s - 15 2.043112 1 Au s 126 -2.043112 2 Au s - 88 2.014491 1 Au d 0 199 -2.014491 2 Au d 0 + 17 15.438072 1 Au s 128 -15.438072 2 Au s + 50 7.742400 1 Au pz 161 7.742400 2 Au pz + 16 -6.934218 1 Au s 127 6.934218 2 Au s + 15 2.043032 1 Au s 126 -2.043032 2 Au s + 88 2.014397 1 Au d 0 199 -2.014397 2 Au d 0 - Vector 104 Occ=0.000000D+00 E= 5.195702D-01 Symmetry=a2u - MO Center= 3.0D-15, -2.1D-15, -4.7D-13, r^2= 7.4D+00 + Vector 104 Occ=0.000000D+00 E= 5.195720D-01 Symmetry=a2u + MO Center= 1.1D-15, 4.6D-15, -1.7D-13, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 12.709525 1 Au s 128 -12.709525 2 Au s - 50 5.722815 1 Au pz 161 5.722815 2 Au pz - 16 -3.994504 1 Au s 127 3.994504 2 Au s - 88 2.292971 1 Au d 0 199 -2.292971 2 Au d 0 - 47 2.052730 1 Au pz 158 2.052730 2 Au pz + 17 12.710082 1 Au s 128 -12.710082 2 Au s + 50 5.723101 1 Au pz 161 5.723101 2 Au pz + 16 -3.994716 1 Au s 127 3.994716 2 Au s + 88 2.293046 1 Au d 0 199 -2.293046 2 Au d 0 + 47 2.052711 1 Au pz 158 2.052711 2 Au pz - Vector 105 Occ=0.000000D+00 E= 7.317143D-01 Symmetry=eu - MO Center= -1.2D-15, -4.9D-16, 4.0D-14, r^2= 4.5D+00 + Vector 105 Occ=0.000000D+00 E= 7.317144D-01 Symmetry=eu + MO Center= -1.1D-14, 6.1D-15, 6.7D-13, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 82 0.966659 1 Au d -1 193 -0.966659 2 Au d -1 - 87 -0.508313 1 Au d -1 198 0.508313 2 Au d -1 - 77 -0.480016 1 Au d -1 188 0.480016 2 Au d -1 - 46 -0.240491 1 Au py 157 -0.240491 2 Au py - 72 -0.194229 1 Au d -1 183 0.194229 2 Au d -1 + 82 0.966157 1 Au d -1 193 -0.966157 2 Au d -1 + 87 -0.508049 1 Au d -1 198 0.508049 2 Au d -1 + 77 -0.479767 1 Au d -1 188 0.479767 2 Au d -1 + 46 -0.240366 1 Au py 157 -0.240366 2 Au py + 72 -0.194129 1 Au d -1 183 0.194129 2 Au d -1 - Vector 106 Occ=0.000000D+00 E= 7.317143D-01 Symmetry=eu - MO Center= 7.3D-15, -1.7D-15, 2.6D-13, r^2= 4.5D+00 + Vector 106 Occ=0.000000D+00 E= 7.317144D-01 Symmetry=eu + MO Center= 2.8D-13, 2.8D-14, 2.4D-13, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.966659 1 Au d 1 195 -0.966659 2 Au d 1 - 89 -0.508313 1 Au d 1 200 0.508313 2 Au d 1 - 79 -0.480016 1 Au d 1 190 0.480016 2 Au d 1 - 45 0.240491 1 Au px 156 0.240491 2 Au px - 74 -0.194229 1 Au d 1 185 0.194229 2 Au d 1 + 84 0.966157 1 Au d 1 195 -0.966157 2 Au d 1 + 89 -0.508049 1 Au d 1 200 0.508049 2 Au d 1 + 79 -0.479767 1 Au d 1 190 0.479767 2 Au d 1 + 45 0.240366 1 Au px 156 0.240366 2 Au px + 74 -0.194129 1 Au d 1 185 0.194129 2 Au d 1 - Vector 107 Occ=0.000000D+00 E= 7.422948D-01 Symmetry=b1g - MO Center= -3.3D-15, -1.1D-16, 6.3D-15, r^2= 4.6D+00 + Vector 107 Occ=0.000000D+00 E= 7.422949D-01 Symmetry=b1g + MO Center= 4.5D-14, -1.5D-14, -4.7D-16, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.092964 1 Au d 2 196 1.092964 2 Au d 2 @@ -1730,8 +1771,8 @@ task dft 75 -0.163631 1 Au d 2 186 -0.163631 2 Au d 2 110 0.148614 1 Au f 2 221 -0.148614 2 Au f 2 - Vector 108 Occ=0.000000D+00 E= 7.422948D-01 Symmetry=b2g - MO Center= -2.6D-15, -1.8D-14, 5.2D-15, r^2= 4.6D+00 + Vector 108 Occ=0.000000D+00 E= 7.422949D-01 Symmetry=b2g + MO Center= 1.9D-14, -8.3D-15, 3.8D-16, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 1.092964 1 Au d -2 192 1.092964 2 Au d -2 @@ -1741,67 +1782,67 @@ task dft 106 0.148614 1 Au f -2 217 -0.148614 2 Au f -2 Vector 109 Occ=0.000000D+00 E= 8.148268D-01 Symmetry=a1g - MO Center= -2.5D-16, -8.5D-15, 1.3D-12, r^2= 5.4D+00 + MO Center= -2.9D-14, -1.7D-14, 1.1D-12, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.062874 1 Au d 0 194 1.062874 2 Au d 0 - 15 0.761661 1 Au s 126 0.761661 2 Au s + 15 0.761658 1 Au s 126 0.761658 2 Au s 88 -0.588232 1 Au d 0 199 -0.588232 2 Au d 0 78 -0.537971 1 Au d 0 189 -0.537971 2 Au d 0 - 16 -0.468320 1 Au s 127 -0.468320 2 Au s + 16 -0.468318 1 Au s 127 -0.468318 2 Au s Vector 110 Occ=0.000000D+00 E= 8.180977D-01 Symmetry=b1u - MO Center= 3.3D-16, 8.8D-16, -5.0D-15, r^2= 5.6D+00 + MO Center= 7.2D-15, -2.0D-15, -6.6D-16, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 1.224831 1 Au d -2 192 -1.224831 2 Au d -2 - 86 -0.732909 1 Au d -2 197 0.732909 2 Au d -2 + 86 -0.732908 1 Au d -2 197 0.732908 2 Au d -2 76 -0.530372 1 Au d -2 187 0.530372 2 Au d -2 71 -0.169269 1 Au d -2 182 0.169269 2 Au d -2 61 0.115100 1 Au d -2 172 -0.115100 2 Au d -2 Vector 111 Occ=0.000000D+00 E= 8.180977D-01 Symmetry=b2u - MO Center= -5.9D-16, 1.2D-16, -6.2D-15, r^2= 5.6D+00 + MO Center= 4.2D-14, -5.9D-14, -1.7D-16, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.224831 1 Au d 2 196 -1.224831 2 Au d 2 - 90 -0.732909 1 Au d 2 201 0.732909 2 Au d 2 + 90 -0.732908 1 Au d 2 201 0.732908 2 Au d 2 80 -0.530372 1 Au d 2 191 0.530372 2 Au d 2 75 -0.169269 1 Au d 2 186 0.169269 2 Au d 2 65 0.115100 1 Au d 2 176 -0.115100 2 Au d 2 - Vector 112 Occ=0.000000D+00 E= 8.761153D-01 Symmetry=a2u - MO Center= -2.7D-15, 1.6D-15, -1.5D-12, r^2= 5.4D+00 + Vector 112 Occ=0.000000D+00 E= 8.761145D-01 Symmetry=a2u + MO Center= 2.9D-16, -4.4D-17, -1.1D-12, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 2.115637 1 Au pz 158 2.115637 2 Au pz - 83 1.926975 1 Au d 0 194 -1.926975 2 Au d 0 - 16 1.201135 1 Au s 127 -1.201135 2 Au s - 17 0.818206 1 Au s 128 -0.818206 2 Au s - 15 -0.635446 1 Au s 126 0.635446 2 Au s + 47 2.115659 1 Au pz 158 2.115659 2 Au pz + 83 1.926987 1 Au d 0 194 -1.926987 2 Au d 0 + 16 1.201160 1 Au s 127 -1.201160 2 Au s + 17 0.818235 1 Au s 128 -0.818235 2 Au s + 15 -0.635479 1 Au s 126 0.635479 2 Au s Vector 113 Occ=0.000000D+00 E= 8.789554D-01 Symmetry=eg - MO Center= 1.0D-14, 1.4D-13, 4.7D-13, r^2= 5.9D+00 + MO Center= 2.0D-13, 2.4D-12, 4.7D-13, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 82 -1.246498 1 Au d -1 193 -1.246498 2 Au d -1 - 87 1.221933 1 Au d -1 198 1.221933 2 Au d -1 - 49 1.200475 1 Au py 160 -1.200475 2 Au py - 84 -0.483955 1 Au d 1 195 -0.483955 2 Au d 1 - 77 0.478358 1 Au d -1 188 0.478358 2 Au d -1 + 82 -1.241735 1 Au d -1 193 -1.241735 2 Au d -1 + 87 1.217263 1 Au d -1 198 1.217263 2 Au d -1 + 49 1.195887 1 Au py 160 -1.195887 2 Au py + 84 -0.496049 1 Au d 1 195 -0.496049 2 Au d 1 + 89 0.486273 1 Au d 1 200 0.486273 2 Au d 1 Vector 114 Occ=0.000000D+00 E= 8.789554D-01 Symmetry=eg - MO Center= -7.3D-15, 3.2D-14, -1.7D-12, r^2= 5.9D+00 + MO Center= 1.2D-16, -6.1D-16, -1.8D-12, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 1.246498 1 Au d 1 195 1.246498 2 Au d 1 - 89 -1.221933 1 Au d 1 200 -1.221933 2 Au d 1 - 48 1.200475 1 Au px 159 -1.200475 2 Au px - 82 -0.483955 1 Au d -1 193 -0.483955 2 Au d -1 - 79 -0.478358 1 Au d 1 190 -0.478358 2 Au d 1 + 84 1.241735 1 Au d 1 195 1.241735 2 Au d 1 + 89 -1.217263 1 Au d 1 200 -1.217263 2 Au d 1 + 48 1.195887 1 Au px 159 -1.195887 2 Au px + 82 -0.496049 1 Au d -1 193 -0.496049 2 Au d -1 + 87 0.486273 1 Au d -1 198 0.486273 2 Au d -1 - Vector 115 Occ=0.000000D+00 E= 8.979050D-01 Symmetry=b1g - MO Center= -8.0D-15, 4.0D-15, 2.2D-14, r^2= 3.7D+00 + Vector 115 Occ=0.000000D+00 E= 8.979051D-01 Symmetry=b1g + MO Center= -3.2D-13, 5.4D-14, 2.9D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 0.637925 1 Au f 2 221 -0.637925 2 Au f 2 @@ -1810,8 +1851,8 @@ task dft 90 0.105463 1 Au d 2 201 0.105463 2 Au d 2 96 -0.064197 1 Au f 2 207 0.064197 2 Au f 2 - Vector 116 Occ=0.000000D+00 E= 8.979050D-01 Symmetry=b2g - MO Center= -1.9D-16, 2.6D-14, -2.4D-14, r^2= 3.7D+00 + Vector 116 Occ=0.000000D+00 E= 8.979051D-01 Symmetry=b2g + MO Center= -6.6D-15, -6.1D-14, -1.1D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.637925 1 Au f -2 217 -0.637925 2 Au f -2 @@ -1820,74 +1861,74 @@ task dft 86 0.105463 1 Au d -2 197 0.105463 2 Au d -2 92 -0.064197 1 Au f -2 203 0.064197 2 Au f -2 - Vector 117 Occ=0.000000D+00 E= 9.294499D-01 Symmetry=eu - MO Center= -5.1D-16, -5.3D-15, 1.0D-13, r^2= 4.2D+00 + Vector 117 Occ=0.000000D+00 E= 9.294500D-01 Symmetry=eu + MO Center= 4.0D-15, -5.2D-16, -6.2D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 0.609589 1 Au f -1 218 0.609589 2 Au f -1 - 82 -0.495142 1 Au d -1 193 0.495142 2 Au d -1 - 87 0.316618 1 Au d -1 198 -0.316618 2 Au d -1 - 46 -0.253024 1 Au py 157 -0.253024 2 Au py - 77 0.197060 1 Au d -1 188 -0.197060 2 Au d -1 + 109 0.609137 1 Au f 1 220 0.609137 2 Au f 1 + 84 -0.494776 1 Au d 1 195 0.494776 2 Au d 1 + 89 0.316384 1 Au d 1 200 -0.316384 2 Au d 1 + 45 0.252837 1 Au px 156 0.252837 2 Au px + 79 0.196914 1 Au d 1 190 -0.196914 2 Au d 1 - Vector 118 Occ=0.000000D+00 E= 9.294499D-01 Symmetry=eu - MO Center= -2.7D-13, 3.3D-14, -3.9D-13, r^2= 4.2D+00 + Vector 118 Occ=0.000000D+00 E= 9.294500D-01 Symmetry=eu + MO Center= -2.5D-16, -2.0D-15, 6.8D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 0.609589 1 Au f 1 220 0.609589 2 Au f 1 - 84 -0.495142 1 Au d 1 195 0.495142 2 Au d 1 - 89 0.316618 1 Au d 1 200 -0.316618 2 Au d 1 - 45 0.253024 1 Au px 156 0.253024 2 Au px - 79 0.197060 1 Au d 1 190 -0.197060 2 Au d 1 + 107 0.609137 1 Au f -1 218 0.609137 2 Au f -1 + 82 -0.494776 1 Au d -1 193 0.494776 2 Au d -1 + 87 0.316384 1 Au d -1 198 -0.316384 2 Au d -1 + 46 -0.252837 1 Au py 157 -0.252837 2 Au py + 77 0.196914 1 Au d -1 188 -0.196914 2 Au d -1 - Vector 119 Occ=0.000000D+00 E= 9.660155D-01 Symmetry=eu - MO Center= 2.8D-17, 2.3D-17, 1.1D-12, r^2= 3.2D+00 + Vector 119 Occ=0.000000D+00 E= 9.660156D-01 Symmetry=eu + MO Center= 1.9D-17, -1.6D-17, 1.2D-12, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.676070 1 Au f -3 216 0.676070 2 Au f -3 - 91 -0.069937 1 Au f -3 202 -0.069937 2 Au f -3 - 98 0.045831 1 Au f -3 111 0.045799 1 Au f 3 - 209 0.045831 2 Au f -3 222 0.045799 2 Au f 3 + 111 0.676066 1 Au f 3 222 0.676066 2 Au f 3 + 97 -0.069936 1 Au f 3 208 -0.069936 2 Au f 3 + 104 0.045831 1 Au f 3 105 -0.045844 1 Au f -3 + 215 0.045831 2 Au f 3 216 -0.045844 2 Au f -3 - Vector 120 Occ=0.000000D+00 E= 9.660155D-01 Symmetry=eu - MO Center= -2.3D-16, -1.1D-15, 1.2D-12, r^2= 3.2D+00 + Vector 120 Occ=0.000000D+00 E= 9.660156D-01 Symmetry=eu + MO Center= 1.2D-17, 1.3D-17, 1.0D-12, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.676070 1 Au f 3 222 0.676070 2 Au f 3 - 97 -0.069937 1 Au f 3 208 -0.069937 2 Au f 3 - 104 0.045831 1 Au f 3 105 -0.045799 1 Au f -3 - 215 0.045831 2 Au f 3 216 -0.045799 2 Au f -3 + 105 0.676066 1 Au f -3 216 0.676066 2 Au f -3 + 91 -0.069936 1 Au f -3 202 -0.069936 2 Au f -3 + 98 0.045831 1 Au f -3 111 0.045844 1 Au f 3 + 209 0.045831 2 Au f -3 222 0.045844 2 Au f 3 Vector 121 Occ=0.000000D+00 E= 1.002571D+00 Symmetry=eg - MO Center= 2.8D-12, 1.2D-11, -9.6D-13, r^2= 3.2D+00 + MO Center= 2.9D-13, -6.6D-14, -1.2D-12, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.681264 1 Au f -3 216 -0.681264 2 Au f -3 - 91 -0.073059 1 Au f -3 202 0.073059 2 Au f -3 - 98 0.054670 1 Au f -3 209 -0.054670 2 Au f -3 - 111 0.046472 1 Au f 3 222 -0.046472 2 Au f 3 + 111 0.681246 1 Au f 3 222 -0.681246 2 Au f 3 + 97 -0.073057 1 Au f 3 208 0.073057 2 Au f 3 + 104 0.054669 1 Au f 3 215 -0.054669 2 Au f 3 + 105 -0.046728 1 Au f -3 216 0.046728 2 Au f -3 Vector 122 Occ=0.000000D+00 E= 1.002571D+00 Symmetry=eg - MO Center= -1.1D-13, 2.3D-14, -1.2D-12, r^2= 3.2D+00 + MO Center= -2.0D-16, -1.7D-15, -1.0D-12, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.681264 1 Au f 3 222 -0.681264 2 Au f 3 - 97 -0.073059 1 Au f 3 208 0.073059 2 Au f 3 - 104 0.054670 1 Au f 3 215 -0.054670 2 Au f 3 - 105 -0.046472 1 Au f -3 216 0.046472 2 Au f -3 + 105 0.681246 1 Au f -3 216 -0.681246 2 Au f -3 + 91 -0.073057 1 Au f -3 202 0.073057 2 Au f -3 + 98 0.054669 1 Au f -3 209 -0.054669 2 Au f -3 + 111 0.046728 1 Au f 3 222 -0.046728 2 Au f 3 Vector 123 Occ=0.000000D+00 E= 1.018442D+00 Symmetry=a1g - MO Center= 4.2D-14, -2.8D-14, 3.6D-13, r^2= 3.5D+00 + MO Center= -8.3D-15, 1.1D-14, 2.5D-13, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.406619 1 Au s 127 2.406619 2 Au s - 15 -1.585045 1 Au s 126 -1.585045 2 Au s - 47 1.093863 1 Au pz 158 -1.093863 2 Au pz + 16 2.406612 1 Au s 127 2.406612 2 Au s + 15 -1.585037 1 Au s 126 -1.585037 2 Au s + 47 1.093864 1 Au pz 158 -1.093864 2 Au pz 50 -1.001500 1 Au pz 161 1.001500 2 Au pz - 17 -0.891724 1 Au s 128 -0.891724 2 Au s + 17 -0.891721 1 Au s 128 -0.891721 2 Au s Vector 124 Occ=0.000000D+00 E= 1.103579D+00 Symmetry=b2u - MO Center= 2.5D-12, -9.2D-12, -2.2D-14, r^2= 3.0D+00 + MO Center= 8.7D-12, -5.1D-12, -3.8D-17, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 0.704409 1 Au f 2 221 0.704409 2 Au f 2 @@ -1897,7 +1938,7 @@ task dft 103 0.076984 1 Au f 2 214 0.076984 2 Au f 2 Vector 125 Occ=0.000000D+00 E= 1.103579D+00 Symmetry=b1u - MO Center= -4.4D-12, 1.6D-13, 2.4D-14, r^2= 3.0D+00 + MO Center= 1.6D-12, 2.8D-12, 2.8D-18, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.704409 1 Au f -2 217 0.704409 2 Au f -2 @@ -1907,197 +1948,197 @@ task dft 99 0.076984 1 Au f -2 210 0.076984 2 Au f -2 Vector 126 Occ=0.000000D+00 E= 1.208842D+00 Symmetry=a1g - MO Center= -3.4D-14, -3.1D-14, -4.2D-14, r^2= 5.7D+00 + MO Center= 9.3D-16, -3.4D-16, 3.6D-15, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 5.592633 1 Au s 126 5.592633 2 Au s - 16 -4.741728 1 Au s 127 -4.741728 2 Au s - 14 -3.101452 1 Au s 125 -3.101452 2 Au s - 17 1.520853 1 Au s 128 1.520853 2 Au s - 44 -0.676048 1 Au pz 155 0.676048 2 Au pz + 15 5.592635 1 Au s 126 5.592635 2 Au s + 16 -4.741733 1 Au s 127 -4.741733 2 Au s + 14 -3.101451 1 Au s 125 -3.101451 2 Au s + 17 1.520855 1 Au s 128 1.520855 2 Au s + 44 -0.676047 1 Au pz 155 0.676047 2 Au pz Vector 127 Occ=0.000000D+00 E= 1.366882D+00 Symmetry=eg - MO Center= -9.6D-17, 1.7D-16, -6.3D-14, r^2= 3.1D+00 + MO Center= 9.7D-17, 1.2D-16, -3.0D-13, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.753993 1 Au py 154 -0.753993 2 Au py - 82 0.723311 1 Au d -1 107 0.724297 1 Au f -1 - 193 0.723311 2 Au d -1 218 -0.724297 2 Au f -1 - 40 -0.483116 1 Au py 151 0.483116 2 Au py - 49 0.337640 1 Au py 160 -0.337640 2 Au py + 43 0.753978 1 Au py 154 -0.753978 2 Au py + 82 0.723297 1 Au d -1 107 0.724283 1 Au f -1 + 193 0.723297 2 Au d -1 218 -0.724283 2 Au f -1 + 40 -0.483106 1 Au py 151 0.483106 2 Au py + 49 0.337633 1 Au py 160 -0.337633 2 Au py Vector 128 Occ=0.000000D+00 E= 1.366882D+00 Symmetry=eg - MO Center= 4.7D-15, -2.5D-15, -6.0D-14, r^2= 3.1D+00 + MO Center= 3.3D-17, -1.2D-16, -8.0D-14, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.753993 1 Au px 153 -0.753993 2 Au px - 84 -0.723311 1 Au d 1 109 -0.724297 1 Au f 1 - 195 -0.723311 2 Au d 1 220 0.724297 2 Au f 1 - 39 -0.483116 1 Au px 150 0.483116 2 Au px - 48 0.337640 1 Au px 159 -0.337640 2 Au px + 42 0.753978 1 Au px 153 -0.753978 2 Au px + 84 -0.723297 1 Au d 1 109 -0.724283 1 Au f 1 + 195 -0.723297 2 Au d 1 220 0.724283 2 Au f 1 + 39 -0.483106 1 Au px 150 0.483106 2 Au px + 48 0.337633 1 Au px 159 -0.337633 2 Au px - Vector 129 Occ=0.000000D+00 E= 1.421797D+00 Symmetry=a2u - MO Center= 7.6D-16, 7.8D-17, -2.2D-13, r^2= 4.8D+00 + Vector 129 Occ=0.000000D+00 E= 1.421802D+00 Symmetry=a2u + MO Center= 1.1D-16, -2.8D-17, -2.0D-13, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 12.924219 1 Au s 128 -12.924219 2 Au s - 16 -8.289411 1 Au s 127 8.289411 2 Au s - 15 6.513641 1 Au s 126 -6.513641 2 Au s - 50 5.710493 1 Au pz 161 5.710493 2 Au pz - 14 -3.183120 1 Au s 125 3.183120 2 Au s + 17 12.924236 1 Au s 128 -12.924236 2 Au s + 16 -8.289388 1 Au s 127 8.289388 2 Au s + 15 6.513603 1 Au s 126 -6.513603 2 Au s + 50 5.710513 1 Au pz 161 5.710513 2 Au pz + 14 -3.183094 1 Au s 125 3.183094 2 Au s Vector 130 Occ=0.000000D+00 E= 1.483477D+00 Symmetry=eu - MO Center= -2.6D-17, 4.2D-16, -5.0D-15, r^2= 4.0D+00 + MO Center= 7.3D-18, -1.0D-16, 8.6D-15, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 2.317607 1 Au py 154 2.317607 2 Au py - 46 -1.683768 1 Au py 157 -1.683768 2 Au py - 40 -1.274264 1 Au py 151 -1.274264 2 Au py - 49 0.529493 1 Au py 160 0.529493 2 Au py - 34 0.211485 1 Au py 145 0.211485 2 Au py + 43 2.316825 1 Au py 154 2.316825 2 Au py + 46 -1.683200 1 Au py 157 -1.683200 2 Au py + 40 -1.273834 1 Au py 151 -1.273834 2 Au py + 49 0.529314 1 Au py 160 0.529314 2 Au py + 34 0.211414 1 Au py 145 0.211414 2 Au py Vector 131 Occ=0.000000D+00 E= 1.483477D+00 Symmetry=eu - MO Center= 1.3D-13, 8.5D-15, 1.3D-12, r^2= 4.0D+00 + MO Center= 7.9D-18, -6.0D-17, -2.8D-14, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.317607 1 Au px 153 2.317607 2 Au px - 45 -1.683768 1 Au px 156 -1.683768 2 Au px - 39 -1.274264 1 Au px 150 -1.274264 2 Au px - 48 0.529493 1 Au px 159 0.529493 2 Au px - 33 0.211485 1 Au px 144 0.211485 2 Au px + 42 2.316825 1 Au px 153 2.316825 2 Au px + 45 -1.683200 1 Au px 156 -1.683200 2 Au px + 39 -1.273834 1 Au px 150 -1.273834 2 Au px + 48 0.529314 1 Au px 159 0.529314 2 Au px + 33 0.211414 1 Au px 144 0.211414 2 Au px Vector 132 Occ=0.000000D+00 E= 1.564790D+00 Symmetry=a2u - MO Center= -2.1D-16, -8.8D-17, 2.6D-14, r^2= 4.5D+00 + MO Center= 1.0D-16, -5.6D-17, 1.7D-14, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 5.091775 1 Au s 128 -5.091775 2 Au s - 47 3.679439 1 Au pz 158 3.679439 2 Au pz - 44 -2.834389 1 Au pz 155 -2.834389 2 Au pz - 50 1.809739 1 Au pz 161 1.809739 2 Au pz - 41 1.343161 1 Au pz 152 1.343161 2 Au pz + 17 5.091968 1 Au s 128 -5.091968 2 Au s + 47 3.679538 1 Au pz 158 3.679538 2 Au pz + 44 -2.834413 1 Au pz 155 -2.834413 2 Au pz + 50 1.809823 1 Au pz 161 1.809823 2 Au pz + 41 1.343162 1 Au pz 152 1.343162 2 Au pz Vector 133 Occ=0.000000D+00 E= 1.572589D+00 Symmetry=eg - MO Center= 2.3D-17, 6.6D-17, -5.2D-15, r^2= 3.9D+00 + MO Center= -9.9D-17, -7.7D-17, -2.0D-14, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 2.333118 1 Au py 154 -2.333118 2 Au py - 46 -2.135141 1 Au py 157 2.135141 2 Au py - 40 -1.188224 1 Au py 151 1.188224 2 Au py - 49 1.172993 1 Au py 160 -1.172993 2 Au py - 82 -0.592334 1 Au d -1 193 -0.592334 2 Au d -1 + 42 2.328749 1 Au px 153 -2.328749 2 Au px + 45 -2.131143 1 Au px 156 2.131143 2 Au px + 39 -1.185999 1 Au px 150 1.185999 2 Au px + 48 1.170797 1 Au px 159 -1.170797 2 Au px + 84 0.591224 1 Au d 1 195 0.591224 2 Au d 1 Vector 134 Occ=0.000000D+00 E= 1.572589D+00 Symmetry=eg - MO Center= 7.9D-15, -1.8D-14, 2.3D-13, r^2= 3.9D+00 + MO Center= -1.8D-16, 6.6D-17, 2.0D-13, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.333118 1 Au px 153 -2.333118 2 Au px - 45 -2.135141 1 Au px 156 2.135141 2 Au px - 39 -1.188224 1 Au px 150 1.188224 2 Au px - 48 1.172993 1 Au px 159 -1.172993 2 Au px - 84 0.592334 1 Au d 1 195 0.592334 2 Au d 1 + 43 2.328749 1 Au py 154 -2.328749 2 Au py + 46 -2.131143 1 Au py 157 2.131143 2 Au py + 40 -1.185999 1 Au py 151 1.185999 2 Au py + 49 1.170797 1 Au py 160 -1.170797 2 Au py + 82 -0.591224 1 Au d -1 193 -0.591224 2 Au d -1 - Vector 135 Occ=0.000000D+00 E= 1.722017D+00 Symmetry=a1g - MO Center= 4.2D-15, -2.9D-15, -1.7D-14, r^2= 3.0D+00 + Vector 135 Occ=0.000000D+00 E= 1.722016D+00 Symmetry=a1g + MO Center= -3.7D-16, -2.2D-16, 5.8D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 2.456942 1 Au pz 155 -2.456942 2 Au pz - 15 2.054552 1 Au s 126 2.054552 2 Au s - 47 -1.850618 1 Au pz 158 1.850618 2 Au pz - 16 -1.627994 1 Au s 127 -1.627994 2 Au s + 15 2.054550 1 Au s 126 2.054550 2 Au s + 47 -1.850617 1 Au pz 158 1.850617 2 Au pz + 16 -1.627993 1 Au s 127 -1.627993 2 Au s 41 -1.245914 1 Au pz 152 1.245914 2 Au pz - Vector 136 Occ=0.000000D+00 E= 1.869301D+00 Symmetry=a2u - MO Center= 4.4D-17, -3.6D-17, -2.4D-13, r^2= 4.0D+00 + Vector 136 Occ=0.000000D+00 E= 1.869295D+00 Symmetry=a2u + MO Center= 1.5D-16, 6.7D-17, -9.4D-14, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 10.140619 1 Au s 127 -10.140619 2 Au s - 15 -7.691333 1 Au s 126 7.691333 2 Au s - 47 5.640289 1 Au pz 158 5.640289 2 Au pz - 17 -4.688068 1 Au s 128 4.688068 2 Au s - 83 3.371746 1 Au d 0 194 -3.371746 2 Au d 0 + 16 10.140702 1 Au s 127 -10.140702 2 Au s + 15 -7.691382 1 Au s 126 7.691382 2 Au s + 47 5.640237 1 Au pz 158 5.640237 2 Au pz + 17 -4.688271 1 Au s 128 4.688271 2 Au s + 83 3.371735 1 Au d 0 194 -3.371735 2 Au d 0 Vector 137 Occ=0.000000D+00 E= 2.876301D+00 Symmetry=b1g - MO Center= 1.0D-16, -2.7D-16, 4.4D-16, r^2= 2.3D+00 + MO Center= 3.9D-17, 7.1D-17, 4.7D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.849214 1 Au f 2 214 -0.849214 2 Au f 2 - 110 -0.431172 1 Au f 2 221 0.431172 2 Au f 2 + 110 -0.431173 1 Au f 2 221 0.431173 2 Au f 2 96 -0.239262 1 Au f 2 207 0.239262 2 Au f 2 80 0.076238 1 Au d 2 191 0.076238 2 Au d 2 - 75 -0.075214 1 Au d 2 186 -0.075214 2 Au d 2 + 75 -0.075213 1 Au d 2 186 -0.075213 2 Au d 2 Vector 138 Occ=0.000000D+00 E= 2.876301D+00 Symmetry=b2g - MO Center= -7.0D-16, -2.2D-16, 8.6D-17, r^2= 2.3D+00 + MO Center= -1.4D-16, 2.2D-17, 3.9D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 0.849214 1 Au f -2 210 -0.849214 2 Au f -2 106 -0.431173 1 Au f -2 217 0.431173 2 Au f -2 92 -0.239262 1 Au f -2 203 0.239262 2 Au f -2 76 0.076238 1 Au d -2 187 0.076238 2 Au d -2 - 71 -0.075214 1 Au d -2 182 -0.075214 2 Au d -2 + 71 -0.075213 1 Au d -2 182 -0.075213 2 Au d -2 Vector 139 Occ=0.000000D+00 E= 2.922328D+00 Symmetry=eu - MO Center= 1.3D-15, 3.2D-15, 2.1D-12, r^2= 2.4D+00 + MO Center= -1.4D-16, -9.1D-16, 2.0D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.856881 1 Au f -3 209 0.856881 2 Au f -3 - 105 -0.472514 1 Au f -3 216 -0.472514 2 Au f -3 - 91 -0.238661 1 Au f -3 202 -0.238661 2 Au f -3 - 104 0.058311 1 Au f 3 215 0.058311 2 Au f 3 - 111 -0.032154 1 Au f 3 222 -0.032154 2 Au f 3 + 98 0.856873 1 Au f -3 209 0.856873 2 Au f -3 + 105 -0.472509 1 Au f -3 216 -0.472509 2 Au f -3 + 91 -0.238659 1 Au f -3 202 -0.238659 2 Au f -3 + 104 0.058430 1 Au f 3 215 0.058430 2 Au f 3 + 111 -0.032220 1 Au f 3 222 -0.032220 2 Au f 3 Vector 140 Occ=0.000000D+00 E= 2.922328D+00 Symmetry=eu - MO Center= -2.4D-14, -1.6D-13, 2.6D-12, r^2= 2.4D+00 + MO Center= 4.6D-15, 1.6D-16, 2.5D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 0.856881 1 Au f 3 215 0.856881 2 Au f 3 - 111 -0.472514 1 Au f 3 222 -0.472514 2 Au f 3 - 97 -0.238661 1 Au f 3 208 -0.238661 2 Au f 3 - 98 -0.058311 1 Au f -3 209 -0.058311 2 Au f -3 - 105 0.032154 1 Au f -3 216 0.032154 2 Au f -3 + 104 0.856873 1 Au f 3 215 0.856873 2 Au f 3 + 111 -0.472509 1 Au f 3 222 -0.472509 2 Au f 3 + 97 -0.238659 1 Au f 3 208 -0.238659 2 Au f 3 + 98 -0.058430 1 Au f -3 209 -0.058430 2 Au f -3 + 105 0.032220 1 Au f -3 216 0.032220 2 Au f -3 Vector 141 Occ=0.000000D+00 E= 2.943171D+00 Symmetry=eu - MO Center= -3.9D-17, 4.7D-16, 3.9D-13, r^2= 2.6D+00 + MO Center= -3.3D-15, 7.0D-17, 3.5D-13, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.821887 1 Au f -1 211 0.821887 2 Au f -1 - 107 -0.434934 1 Au f -1 218 -0.434934 2 Au f -1 - 77 -0.371645 1 Au d -1 188 0.371645 2 Au d -1 - 72 0.302431 1 Au d -1 183 -0.302431 2 Au d -1 - 82 0.279514 1 Au d -1 193 -0.279514 2 Au d -1 + 102 0.821838 1 Au f 1 213 0.821838 2 Au f 1 + 109 -0.434908 1 Au f 1 220 -0.434908 2 Au f 1 + 79 -0.371623 1 Au d 1 190 0.371623 2 Au d 1 + 74 0.302413 1 Au d 1 185 -0.302413 2 Au d 1 + 84 0.279497 1 Au d 1 195 -0.279497 2 Au d 1 Vector 142 Occ=0.000000D+00 E= 2.943171D+00 Symmetry=eu - MO Center= 4.1D-13, -1.5D-14, 2.9D-13, r^2= 2.6D+00 + MO Center= 9.2D-17, 2.0D-15, 3.9D-13, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.821887 1 Au f 1 213 0.821887 2 Au f 1 - 109 -0.434934 1 Au f 1 220 -0.434934 2 Au f 1 - 79 -0.371645 1 Au d 1 190 0.371645 2 Au d 1 - 74 0.302431 1 Au d 1 185 -0.302431 2 Au d 1 - 84 0.279514 1 Au d 1 195 -0.279514 2 Au d 1 + 100 0.821838 1 Au f -1 211 0.821838 2 Au f -1 + 107 -0.434908 1 Au f -1 218 -0.434908 2 Au f -1 + 77 -0.371623 1 Au d -1 188 0.371623 2 Au d -1 + 72 0.302413 1 Au d -1 183 -0.302413 2 Au d -1 + 82 0.279497 1 Au d -1 193 -0.279497 2 Au d -1 Vector 143 Occ=0.000000D+00 E= 2.951944D+00 Symmetry=eg - MO Center= 5.3D-18, -2.6D-17, -2.2D-12, r^2= 2.4D+00 + MO Center= -7.6D-18, -1.7D-16, -2.0D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.860286 1 Au f -3 209 -0.860286 2 Au f -3 - 105 -0.493892 1 Au f -3 216 0.493892 2 Au f -3 - 91 -0.238132 1 Au f -3 202 0.238132 2 Au f -3 - 104 0.058456 1 Au f 3 215 -0.058456 2 Au f 3 - 111 -0.033560 1 Au f 3 222 0.033560 2 Au f 3 + 98 0.860281 1 Au f -3 209 -0.860281 2 Au f -3 + 105 -0.493890 1 Au f -3 216 0.493890 2 Au f -3 + 91 -0.238130 1 Au f -3 202 0.238130 2 Au f -3 + 104 0.058516 1 Au f 3 215 -0.058516 2 Au f 3 + 111 -0.033594 1 Au f 3 222 0.033594 2 Au f 3 Vector 144 Occ=0.000000D+00 E= 2.951944D+00 Symmetry=eg - MO Center= -6.6D-15, -4.4D-14, -2.6D-12, r^2= 2.4D+00 + MO Center= 2.3D-16, 1.8D-16, -2.5D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 0.860286 1 Au f 3 215 -0.860286 2 Au f 3 - 111 -0.493892 1 Au f 3 222 0.493892 2 Au f 3 - 97 -0.238132 1 Au f 3 208 0.238132 2 Au f 3 - 98 -0.058456 1 Au f -3 209 0.058456 2 Au f -3 - 105 0.033560 1 Au f -3 216 -0.033560 2 Au f -3 + 104 0.860281 1 Au f 3 215 -0.860281 2 Au f 3 + 111 -0.493890 1 Au f 3 222 0.493890 2 Au f 3 + 97 -0.238130 1 Au f 3 208 0.238130 2 Au f 3 + 98 -0.058516 1 Au f -3 209 0.058516 2 Au f -3 + 105 0.033594 1 Au f -3 216 -0.033594 2 Au f -3 Vector 145 Occ=0.000000D+00 E= 2.955506D+00 Symmetry=a1g - MO Center= -2.7D-13, 1.0D-14, -2.5D-14, r^2= 2.9D+00 + MO Center= 5.0D-15, -7.8D-16, 2.9D-13, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.979164 1 Au d 0 189 0.979164 2 Au d 0 @@ -2106,18 +2147,8 @@ task dft 16 -0.578105 1 Au s 127 -0.578105 2 Au s 101 -0.573933 1 Au f 0 212 0.573933 2 Au f 0 - Vector 146 Occ=0.000000D+00 E= 3.022954D+00 Symmetry=b1u - MO Center= -1.8D-16, 5.7D-15, -1.4D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 0.849289 1 Au f -2 210 0.849289 2 Au f -2 - 106 -0.547728 1 Au f -2 217 -0.547728 2 Au f -2 - 76 -0.286761 1 Au d -2 187 0.286761 2 Au d -2 - 71 0.252202 1 Au d -2 182 -0.252202 2 Au d -2 - 92 -0.230984 1 Au f -2 203 -0.230984 2 Au f -2 - - Vector 147 Occ=0.000000D+00 E= 3.022954D+00 Symmetry=b2u - MO Center= 1.7D-15, -3.0D-16, 1.7D-15, r^2= 2.6D+00 + Vector 146 Occ=0.000000D+00 E= 3.022954D+00 Symmetry=b2u + MO Center= 2.2D-17, -1.1D-16, -1.6D-14, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.849289 1 Au f 2 214 0.849289 2 Au f 2 @@ -2126,8 +2157,18 @@ task dft 75 0.252202 1 Au d 2 186 -0.252202 2 Au d 2 96 -0.230984 1 Au f 2 207 -0.230984 2 Au f 2 + Vector 147 Occ=0.000000D+00 E= 3.022954D+00 Symmetry=b1u + MO Center= -4.6D-17, -5.2D-16, 9.2D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.849289 1 Au f -2 210 0.849289 2 Au f -2 + 106 -0.547728 1 Au f -2 217 -0.547728 2 Au f -2 + 76 -0.286761 1 Au d -2 187 0.286761 2 Au d -2 + 71 0.252202 1 Au d -2 182 -0.252202 2 Au d -2 + 92 -0.230984 1 Au f -2 203 -0.230984 2 Au f -2 + Vector 148 Occ=0.000000D+00 E= 3.080877D+00 Symmetry=b2g - MO Center= -1.2D-14, 1.6D-13, 8.3D-15, r^2= 2.8D+00 + MO Center= 1.9D-16, 2.3D-16, -1.4D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.295429 1 Au d -2 187 1.295429 2 Au d -2 @@ -2137,7 +2178,7 @@ task dft 86 0.215072 1 Au d -2 197 0.215072 2 Au d -2 Vector 149 Occ=0.000000D+00 E= 3.080877D+00 Symmetry=b1g - MO Center= 3.6D-14, -9.8D-16, 2.5D-14, r^2= 2.8D+00 + MO Center= -4.7D-15, 6.4D-16, 1.1D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.295429 1 Au d 2 191 1.295429 2 Au d 2 @@ -2147,27 +2188,27 @@ task dft 90 0.215072 1 Au d 2 201 0.215072 2 Au d 2 Vector 150 Occ=0.000000D+00 E= 3.111044D+00 Symmetry=eg - MO Center= 5.9D-15, -1.6D-14, 9.5D-13, r^2= 2.9D+00 + MO Center= 4.8D-16, -6.4D-16, 8.8D-13, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 1.067978 1 Au d -1 188 1.067978 2 Au d -1 - 72 -0.894049 1 Au d -1 183 -0.894049 2 Au d -1 - 82 -0.629448 1 Au d -1 193 -0.629448 2 Au d -1 - 87 0.521412 1 Au d -1 198 0.521412 2 Au d -1 - 100 -0.498857 1 Au f -1 211 0.498857 2 Au f -1 + 77 1.067338 1 Au d -1 188 1.067338 2 Au d -1 + 72 -0.893514 1 Au d -1 183 -0.893514 2 Au d -1 + 82 -0.629071 1 Au d -1 193 -0.629071 2 Au d -1 + 87 0.521099 1 Au d -1 198 0.521099 2 Au d -1 + 100 -0.498558 1 Au f -1 211 0.498558 2 Au f -1 Vector 151 Occ=0.000000D+00 E= 3.111044D+00 Symmetry=eg - MO Center= -2.5D-14, 6.9D-14, 8.1D-13, r^2= 2.9D+00 + MO Center= -1.3D-15, -2.7D-16, 5.9D-13, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 1.067978 1 Au d 1 190 1.067978 2 Au d 1 - 74 -0.894049 1 Au d 1 185 -0.894049 2 Au d 1 - 84 -0.629448 1 Au d 1 195 -0.629448 2 Au d 1 - 89 0.521412 1 Au d 1 200 0.521412 2 Au d 1 - 102 -0.498857 1 Au f 1 213 0.498857 2 Au f 1 + 79 1.067338 1 Au d 1 190 1.067338 2 Au d 1 + 74 -0.893514 1 Au d 1 185 -0.893514 2 Au d 1 + 84 -0.629071 1 Au d 1 195 -0.629071 2 Au d 1 + 89 0.521099 1 Au d 1 200 0.521099 2 Au d 1 + 102 -0.498558 1 Au f 1 213 0.498558 2 Au f 1 Vector 152 Occ=0.000000D+00 E= 3.122255D+00 Symmetry=b1u - MO Center= -1.9D-15, -1.2D-14, -7.2D-15, r^2= 2.8D+00 + MO Center= -4.3D-16, 8.1D-17, -3.4D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.302936 1 Au d -2 187 -1.302936 2 Au d -2 @@ -2177,7 +2218,7 @@ task dft 61 0.211360 1 Au d -2 172 -0.211360 2 Au d -2 Vector 153 Occ=0.000000D+00 E= 3.122255D+00 Symmetry=b2u - MO Center= 1.9D-14, 1.9D-14, -2.7D-14, r^2= 2.8D+00 + MO Center= 1.2D-15, 9.5D-16, -4.3D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.302936 1 Au d 2 191 -1.302936 2 Au d 2 @@ -2187,117 +2228,117 @@ task dft 65 0.211360 1 Au d 2 176 -0.211360 2 Au d 2 Vector 154 Occ=0.000000D+00 E= 3.143019D+00 Symmetry=eu - MO Center= -7.6D-16, -6.8D-17, -1.9D-12, r^2= 2.7D+00 + MO Center= -3.1D-17, -9.3D-16, -7.0D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 1.281998 1 Au d -1 188 -1.281998 2 Au d -1 - 72 -1.051900 1 Au d -1 183 1.051900 2 Au d -1 - 82 -0.675386 1 Au d -1 193 0.675386 2 Au d -1 - 87 0.238308 1 Au d -1 198 -0.238308 2 Au d -1 - 100 0.235067 1 Au f -1 211 0.235067 2 Au f -1 + 77 1.281814 1 Au d -1 188 -1.281814 2 Au d -1 + 72 -1.051749 1 Au d -1 183 1.051749 2 Au d -1 + 82 -0.675290 1 Au d -1 193 0.675290 2 Au d -1 + 87 0.238274 1 Au d -1 198 -0.238274 2 Au d -1 + 100 0.235034 1 Au f -1 211 0.235034 2 Au f -1 Vector 155 Occ=0.000000D+00 E= 3.143019D+00 Symmetry=eu - MO Center= -7.9D-15, 4.5D-16, -6.4D-13, r^2= 2.7D+00 + MO Center= -4.2D-17, 1.4D-18, -4.8D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 1.281998 1 Au d 1 190 -1.281998 2 Au d 1 - 74 -1.051900 1 Au d 1 185 1.051900 2 Au d 1 - 84 -0.675386 1 Au d 1 195 0.675386 2 Au d 1 - 89 0.238308 1 Au d 1 200 -0.238308 2 Au d 1 - 102 0.235067 1 Au f 1 213 0.235067 2 Au f 1 + 79 1.281814 1 Au d 1 190 -1.281814 2 Au d 1 + 74 -1.051749 1 Au d 1 185 1.051749 2 Au d 1 + 84 -0.675290 1 Au d 1 195 0.675290 2 Au d 1 + 89 0.238274 1 Au d 1 200 -0.238274 2 Au d 1 + 102 0.235034 1 Au f 1 213 0.235034 2 Au f 1 - Vector 156 Occ=0.000000D+00 E= 3.171867D+00 Symmetry=a2u - MO Center= -1.7D-16, 1.1D-16, 1.1D-13, r^2= 2.9D+00 + Vector 156 Occ=0.000000D+00 E= 3.171866D+00 Symmetry=a2u + MO Center= -4.4D-16, -1.3D-16, 6.7D-14, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 1.563594 1 Au pz 83 1.557266 1 Au d 0 - 158 1.563594 2 Au pz 194 -1.557266 2 Au d 0 + 47 1.563609 1 Au pz 83 1.557274 1 Au d 0 + 158 1.563609 2 Au pz 194 -1.557274 2 Au d 0 78 -1.382127 1 Au d 0 189 1.382127 2 Au d 0 - 16 1.279801 1 Au s 127 -1.279801 2 Au s - 73 1.085870 1 Au d 0 184 -1.085870 2 Au d 0 + 16 1.279816 1 Au s 127 -1.279816 2 Au s + 73 1.085869 1 Au d 0 184 -1.085869 2 Au d 0 Vector 157 Occ=0.000000D+00 E= 3.246730D+00 Symmetry=eg - MO Center= -1.7D-18, -3.6D-17, -6.0D-13, r^2= 2.8D+00 + MO Center= -3.8D-17, -8.4D-18, -2.7D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 82 -0.966279 1 Au d -1 193 -0.966279 2 Au d -1 - 77 0.910312 1 Au d -1 188 0.910312 2 Au d -1 - 100 0.756564 1 Au f -1 211 -0.756564 2 Au f -1 - 107 -0.749895 1 Au f -1 218 0.749895 2 Au f -1 - 72 -0.640831 1 Au d -1 183 -0.640831 2 Au d -1 + 84 -0.966154 1 Au d 1 195 -0.966154 2 Au d 1 + 79 0.910194 1 Au d 1 190 0.910194 2 Au d 1 + 102 0.756466 1 Au f 1 213 -0.756466 2 Au f 1 + 109 -0.749797 1 Au f 1 220 0.749797 2 Au f 1 + 74 -0.640748 1 Au d 1 185 -0.640748 2 Au d 1 Vector 158 Occ=0.000000D+00 E= 3.246730D+00 Symmetry=eg - MO Center= 1.4D-15, -1.4D-16, -4.4D-13, r^2= 2.8D+00 + MO Center= -1.6D-17, -1.3D-16, -5.0D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 -0.966279 1 Au d 1 195 -0.966279 2 Au d 1 - 79 0.910312 1 Au d 1 190 0.910312 2 Au d 1 - 102 0.756564 1 Au f 1 213 -0.756564 2 Au f 1 - 109 -0.749895 1 Au f 1 220 0.749895 2 Au f 1 - 74 -0.640831 1 Au d 1 185 -0.640831 2 Au d 1 + 82 -0.966154 1 Au d -1 193 -0.966154 2 Au d -1 + 77 0.910194 1 Au d -1 188 0.910194 2 Au d -1 + 100 0.756466 1 Au f -1 211 -0.756466 2 Au f -1 + 107 -0.749797 1 Au f -1 218 0.749797 2 Au f -1 + 72 -0.640748 1 Au d -1 183 -0.640748 2 Au d -1 - Vector 159 Occ=0.000000D+00 E= 3.405833D+00 Symmetry=a2u - MO Center= 3.0D-17, 7.8D-17, -8.9D-14, r^2= 3.0D+00 + Vector 159 Occ=0.000000D+00 E= 3.405829D+00 Symmetry=a2u + MO Center= -5.9D-17, -2.0D-18, -1.2D-13, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 4.647662 1 Au s 127 -4.647662 2 Au s - 47 4.200137 1 Au pz 158 4.200137 2 Au pz - 15 -3.467276 1 Au s 126 3.467276 2 Au s - 83 2.268974 1 Au d 0 194 -2.268974 2 Au d 0 - 108 1.442086 1 Au f 0 219 1.442086 2 Au f 0 + 16 4.647633 1 Au s 127 -4.647633 2 Au s + 47 4.200103 1 Au pz 158 4.200103 2 Au pz + 15 -3.467256 1 Au s 126 3.467256 2 Au s + 83 2.268951 1 Au d 0 194 -2.268951 2 Au d 0 + 108 1.442080 1 Au f 0 219 1.442080 2 Au f 0 Vector 160 Occ=0.000000D+00 E= 3.518949D+00 Symmetry=a1g - MO Center= -3.1D-15, -8.8D-16, -1.4D-13, r^2= 2.5D+00 + MO Center= -4.0D-16, 3.2D-16, -2.1D-13, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.150031 1 Au d 0 189 1.150031 2 Au d 0 + 78 1.150030 1 Au d 0 189 1.150030 2 Au d 0 73 -0.773534 1 Au d 0 184 -0.773534 2 Au d 0 44 0.752767 1 Au pz 155 -0.752767 2 Au pz 83 -0.730397 1 Au d 0 194 -0.730397 2 Au d 0 101 0.670598 1 Au f 0 212 -0.670598 2 Au f 0 - Vector 161 Occ=0.000000D+00 E= 4.610090D+00 Symmetry=a1g - MO Center= -1.0D-16, -9.1D-18, 1.1D-14, r^2= 2.8D+00 + Vector 161 Occ=0.000000D+00 E= 4.610089D+00 Symmetry=a1g + MO Center= -1.5D-17, -2.5D-17, -4.9D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.212713 1 Au s 125 8.212713 2 Au s - 13 -6.558041 1 Au s 124 -6.558041 2 Au s - 15 -6.473488 1 Au s 126 -6.473488 2 Au s - 16 3.436189 1 Au s 127 3.436189 2 Au s - 12 2.649766 1 Au s 123 2.649766 2 Au s + 13 -6.558040 1 Au s 124 -6.558040 2 Au s + 15 -6.473490 1 Au s 126 -6.473490 2 Au s + 16 3.436190 1 Au s 127 3.436190 2 Au s + 12 2.649765 1 Au s 123 2.649765 2 Au s Vector 162 Occ=0.000000D+00 E= 4.952924D+00 Symmetry=a2u - MO Center= -1.5D-15, 1.1D-16, 2.4D-13, r^2= 3.0D+00 + MO Center= -3.1D-18, -1.1D-18, 2.7D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.328851 1 Au s 125 -9.328851 2 Au s - 15 -9.117499 1 Au s 126 9.117499 2 Au s - 16 7.906533 1 Au s 127 -7.906533 2 Au s - 17 -7.734969 1 Au s 128 7.734969 2 Au s - 13 -6.945597 1 Au s 124 6.945597 2 Au s + 14 9.328855 1 Au s 125 -9.328855 2 Au s + 15 -9.117506 1 Au s 126 9.117506 2 Au s + 16 7.906547 1 Au s 127 -7.906547 2 Au s + 17 -7.735015 1 Au s 128 7.735015 2 Au s + 13 -6.945598 1 Au s 124 6.945598 2 Au s Vector 163 Occ=0.000000D+00 E= 6.570022D+00 Symmetry=eu - MO Center= -9.1D-17, 1.8D-17, -3.6D-16, r^2= 2.3D+00 + MO Center= 3.4D-14, -6.8D-15, -2.0D-13, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -2.589661 1 Au px 150 -2.589661 2 Au px - 36 2.493844 1 Au px 147 2.493844 2 Au px - 42 1.706859 1 Au px 153 1.706859 2 Au px - 33 -1.191846 1 Au px 144 -1.191846 2 Au px - 45 -0.804552 1 Au px 156 -0.804552 2 Au px + 39 -2.583056 1 Au px 150 -2.583056 2 Au px + 36 2.487483 1 Au px 147 2.487483 2 Au px + 42 1.702505 1 Au px 153 1.702505 2 Au px + 33 -1.188806 1 Au px 144 -1.188806 2 Au px + 45 -0.802500 1 Au px 156 -0.802500 2 Au px Vector 164 Occ=0.000000D+00 E= 6.570022D+00 Symmetry=eu - MO Center= 4.8D-16, 2.7D-15, -3.8D-14, r^2= 2.3D+00 + MO Center= -7.2D-17, -2.6D-16, -2.5D-12, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -2.589661 1 Au py 151 -2.589661 2 Au py - 37 2.493844 1 Au py 148 2.493844 2 Au py - 43 1.706859 1 Au py 154 1.706859 2 Au py - 34 -1.191846 1 Au py 145 -1.191846 2 Au py - 46 -0.804552 1 Au py 157 -0.804552 2 Au py + 40 -2.583056 1 Au py 151 -2.583056 2 Au py + 37 2.487483 1 Au py 148 2.487483 2 Au py + 43 1.702505 1 Au py 154 1.702505 2 Au py + 34 -1.188806 1 Au py 145 -1.188806 2 Au py + 46 -0.802500 1 Au py 157 -0.802500 2 Au py Vector 165 Occ=0.000000D+00 E= 6.616784D+00 Symmetry=a1g - MO Center= -7.4D-17, -3.6D-17, -1.8D-14, r^2= 2.4D+00 + MO Center= -3.4D-17, -7.6D-17, -3.3D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -2.754387 1 Au pz 152 2.754387 2 Au pz @@ -2307,37 +2348,37 @@ task dft 47 -1.059253 1 Au pz 158 1.059253 2 Au pz Vector 166 Occ=0.000000D+00 E= 6.630800D+00 Symmetry=eg - MO Center= -3.7D-14, -2.1D-14, 3.9D-14, r^2= 2.4D+00 + MO Center= 2.3D-16, 8.3D-16, 2.5D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -2.336133 1 Au px 150 2.336133 2 Au px - 36 2.222972 1 Au px 147 -2.222972 2 Au px - 42 1.606084 1 Au px 153 -1.606084 2 Au px - 40 -1.314974 1 Au py 151 1.314974 2 Au py - 37 1.251278 1 Au py 148 -1.251278 2 Au py + 39 -2.324387 1 Au px 150 2.324387 2 Au px + 36 2.211795 1 Au px 147 -2.211795 2 Au px + 42 1.598009 1 Au px 153 -1.598009 2 Au px + 40 -1.335628 1 Au py 151 1.335628 2 Au py + 37 1.270931 1 Au py 148 -1.270931 2 Au py Vector 167 Occ=0.000000D+00 E= 6.630800D+00 Symmetry=eg - MO Center= -3.1D-17, 2.5D-17, 3.3D-15, r^2= 2.4D+00 + MO Center= -7.9D-19, 1.2D-18, 1.9D-14, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -2.336133 1 Au py 151 2.336133 2 Au py - 37 2.222972 1 Au py 148 -2.222972 2 Au py - 43 1.606084 1 Au py 154 -1.606084 2 Au py - 39 1.314974 1 Au px 150 -1.314974 2 Au px - 36 -1.251278 1 Au px 147 1.251278 2 Au px + 40 -2.324387 1 Au py 151 2.324387 2 Au py + 37 2.211795 1 Au py 148 -2.211795 2 Au py + 43 1.598009 1 Au py 154 -1.598009 2 Au py + 39 1.335628 1 Au px 150 -1.335628 2 Au px + 36 -1.270931 1 Au px 147 1.270931 2 Au px - Vector 168 Occ=0.000000D+00 E= 6.812453D+00 Symmetry=a2u - MO Center= -2.2D-17, 5.9D-19, 1.8D-14, r^2= 2.3D+00 + Vector 168 Occ=0.000000D+00 E= 6.812454D+00 Symmetry=a2u + MO Center= -1.2D-17, -2.7D-17, -3.1D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -2.766462 1 Au pz 152 -2.766462 2 Au pz 38 2.578768 1 Au pz 149 2.578768 2 Au pz - 44 1.925608 1 Au pz 155 1.925608 2 Au pz - 17 -1.413915 1 Au s 128 1.413915 2 Au s + 44 1.925607 1 Au pz 155 1.925607 2 Au pz + 17 -1.413933 1 Au s 128 1.413933 2 Au s 35 -1.213965 1 Au pz 146 -1.213965 2 Au pz Vector 169 Occ=0.000000D+00 E= 1.480422D+01 Symmetry=b2g - MO Center= -1.6D-18, 7.4D-18, 3.3D-16, r^2= 1.9D+00 + MO Center= 2.4D-17, 9.3D-18, 2.4D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.414746 1 Au d -2 177 1.414746 2 Au d -2 @@ -2347,7 +2388,7 @@ task dft 81 -0.246430 1 Au d -2 192 -0.246430 2 Au d -2 Vector 170 Occ=0.000000D+00 E= 1.480422D+01 Symmetry=b1g - MO Center= -5.6D-18, 1.7D-18, 4.5D-16, r^2= 1.9D+00 + MO Center= -6.6D-18, 2.5D-18, 2.9D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.414746 1 Au d 2 181 1.414746 2 Au d 2 @@ -2357,7 +2398,7 @@ task dft 85 -0.246430 1 Au d 2 196 -0.246430 2 Au d 2 Vector 171 Occ=0.000000D+00 E= 1.482830D+01 Symmetry=b1u - MO Center= -4.9D-18, 6.1D-18, 7.2D-16, r^2= 1.9D+00 + MO Center= -8.0D-18, 2.0D-18, -3.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.417005 1 Au d -2 177 -1.417005 2 Au d -2 @@ -2367,7 +2408,7 @@ task dft 81 -0.277526 1 Au d -2 192 0.277526 2 Au d -2 Vector 172 Occ=0.000000D+00 E= 1.482830D+01 Symmetry=b2u - MO Center= -7.5D-18, -1.2D-17, -5.4D-16, r^2= 1.9D+00 + MO Center= 3.5D-18, 1.1D-18, -1.2D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.417005 1 Au d 2 181 -1.417005 2 Au d 2 @@ -2377,47 +2418,47 @@ task dft 85 -0.277526 1 Au d 2 196 0.277526 2 Au d 2 Vector 173 Occ=0.000000D+00 E= 1.483266D+01 Symmetry=eu - MO Center= -1.5D-17, -2.6D-17, 4.4D-12, r^2= 1.9D+00 + MO Center= 4.1D-18, 6.6D-18, 8.3D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.227915 1 Au d -1 178 -1.227915 2 Au d -1 - 72 -0.930144 1 Au d -1 183 0.930144 2 Au d -1 - 62 -0.835185 1 Au d -1 173 0.835185 2 Au d -1 - 69 -0.708999 1 Au d 1 180 0.708999 2 Au d 1 - 74 0.537066 1 Au d 1 185 -0.537066 2 Au d 1 + 67 1.204048 1 Au d -1 178 -1.204048 2 Au d -1 + 72 -0.912065 1 Au d -1 183 0.912065 2 Au d -1 + 62 -0.818951 1 Au d -1 173 0.818951 2 Au d -1 + 69 -0.748815 1 Au d 1 180 0.748815 2 Au d 1 + 74 0.567226 1 Au d 1 185 -0.567226 2 Au d 1 Vector 174 Occ=0.000000D+00 E= 1.483266D+01 Symmetry=eu - MO Center= -5.1D-17, 3.0D-17, -2.7D-11, r^2= 1.9D+00 + MO Center= 2.5D-16, -9.4D-17, -2.4D-11, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.227915 1 Au d 1 180 -1.227915 2 Au d 1 - 74 -0.930144 1 Au d 1 185 0.930144 2 Au d 1 - 64 -0.835185 1 Au d 1 175 0.835185 2 Au d 1 - 67 0.708999 1 Au d -1 178 -0.708999 2 Au d -1 - 72 -0.537066 1 Au d -1 183 0.537066 2 Au d -1 + 69 1.204048 1 Au d 1 180 -1.204048 2 Au d 1 + 74 -0.912065 1 Au d 1 185 0.912065 2 Au d 1 + 64 -0.818951 1 Au d 1 175 0.818951 2 Au d 1 + 67 0.748815 1 Au d -1 178 -0.748815 2 Au d -1 + 72 -0.567226 1 Au d -1 183 0.567226 2 Au d -1 Vector 175 Occ=0.000000D+00 E= 1.486205D+01 Symmetry=eg - MO Center= -3.8D-18, 1.3D-17, 2.8D-11, r^2= 1.9D+00 + MO Center= 5.5D-19, -4.3D-19, 2.4D-11, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.256237 1 Au d -1 178 1.256237 2 Au d -1 - 72 -0.957229 1 Au d -1 183 -0.957229 2 Au d -1 - 62 -0.853063 1 Au d -1 173 -0.853063 2 Au d -1 - 69 0.662758 1 Au d 1 180 0.662758 2 Au d 1 - 77 0.537739 1 Au d -1 188 0.537739 2 Au d -1 + 67 1.250738 1 Au d -1 178 1.250738 2 Au d -1 + 72 -0.953039 1 Au d -1 183 -0.953039 2 Au d -1 + 62 -0.849329 1 Au d -1 173 -0.849329 2 Au d -1 + 69 0.673079 1 Au d 1 180 0.673079 2 Au d 1 + 77 0.535385 1 Au d -1 188 0.535385 2 Au d -1 Vector 176 Occ=0.000000D+00 E= 1.486205D+01 Symmetry=eg - MO Center= 2.3D-16, 1.3D-16, -5.3D-12, r^2= 1.9D+00 + MO Center= -9.5D-16, -5.1D-16, -7.7D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.256237 1 Au d 1 180 1.256237 2 Au d 1 - 74 -0.957229 1 Au d 1 185 -0.957229 2 Au d 1 - 64 -0.853063 1 Au d 1 175 -0.853063 2 Au d 1 - 67 -0.662758 1 Au d -1 178 -0.662758 2 Au d -1 - 79 0.537739 1 Au d 1 190 0.537739 2 Au d 1 + 69 1.250738 1 Au d 1 180 1.250738 2 Au d 1 + 74 -0.953039 1 Au d 1 185 -0.953039 2 Au d 1 + 64 -0.849329 1 Au d 1 175 -0.849329 2 Au d 1 + 67 -0.673079 1 Au d -1 178 -0.673079 2 Au d -1 + 79 0.535385 1 Au d 1 190 0.535385 2 Au d 1 Vector 177 Occ=0.000000D+00 E= 1.487317D+01 Symmetry=a1g - MO Center= 1.9D-17, -1.8D-17, 4.5D-12, r^2= 1.9D+00 + MO Center= -1.9D-16, 9.5D-17, 2.1D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.424332 1 Au d 0 179 1.424332 2 Au d 0 @@ -2427,7 +2468,7 @@ task dft 83 -0.326112 1 Au d 0 194 -0.326112 2 Au d 0 Vector 178 Occ=0.000000D+00 E= 1.491207D+01 Symmetry=a2u - MO Center= -2.3D-16, -1.2D-16, -4.5D-12, r^2= 1.8D+00 + MO Center= 9.6D-16, 5.1D-16, -2.1D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.422125 1 Au d 0 179 -1.422125 2 Au d 0 @@ -2437,67 +2478,67 @@ task dft 83 -0.425032 1 Au d 0 194 0.425032 2 Au d 0 Vector 179 Occ=0.000000D+00 E= 1.888989D+01 Symmetry=a1g - MO Center= 1.9D-15, 3.4D-15, 3.2D-12, r^2= 1.9D+00 + MO Center= 4.9D-17, -4.0D-17, -9.3D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 8.867191 1 Au s 123 8.867191 2 Au s - 13 -7.945248 1 Au s 124 -7.945248 2 Au s - 11 -6.637503 1 Au s 122 -6.637503 2 Au s - 14 5.534527 1 Au s 125 5.534527 2 Au s - 15 -3.284646 1 Au s 126 -3.284646 2 Au s + 13 -7.945249 1 Au s 124 -7.945249 2 Au s + 11 -6.637502 1 Au s 122 -6.637502 2 Au s + 14 5.534528 1 Au s 125 5.534528 2 Au s + 15 -3.284647 1 Au s 126 -3.284647 2 Au s - Vector 180 Occ=0.000000D+00 E= 1.923764D+01 Symmetry=a2u - MO Center= -1.9D-18, -1.2D-18, -3.2D-12, r^2= 2.0D+00 + Vector 180 Occ=0.000000D+00 E= 1.923763D+01 Symmetry=a2u + MO Center= 2.5D-19, -1.9D-19, 1.2D-13, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 9.105738 1 Au s 123 -9.105738 2 Au s + 12 9.105737 1 Au s 123 -9.105737 2 Au s 13 -8.448594 1 Au s 124 8.448594 2 Au s - 11 -6.714236 1 Au s 122 6.714236 2 Au s + 11 -6.714235 1 Au s 122 6.714235 2 Au s 14 6.379241 1 Au s 125 -6.379241 2 Au s - 15 -4.692934 1 Au s 126 4.692934 2 Au s + 15 -4.692935 1 Au s 126 4.692935 2 Au s Vector 181 Occ=0.000000D+00 E= 3.665218D+01 Symmetry=eu - MO Center= 9.7D-18, 2.0D-17, 1.7D-17, r^2= 1.7D+00 + MO Center= -8.0D-16, 4.5D-16, -1.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -2.432323 1 Au py 145 -2.432323 2 Au py - 31 2.321002 1 Au py 142 2.321002 2 Au py - 37 1.755489 1 Au py 148 1.755489 2 Au py - 28 -1.160917 1 Au py 33 -1.165301 1 Au px - 139 -1.160917 2 Au py 144 -1.165301 2 Au px + 33 -2.349623 1 Au px 144 -2.349623 2 Au px + 30 2.242088 1 Au px 141 2.242088 2 Au px + 36 1.695802 1 Au px 147 1.695802 2 Au px + 34 1.324157 1 Au py 145 1.324157 2 Au py + 31 -1.263554 1 Au py 142 -1.263554 2 Au py Vector 182 Occ=0.000000D+00 E= 3.665218D+01 Symmetry=eu - MO Center= 8.7D-18, -4.2D-18, 7.6D-16, r^2= 1.7D+00 + MO Center= -2.6D-18, -4.7D-18, -1.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -2.432323 1 Au px 144 -2.432323 2 Au px - 30 2.321002 1 Au px 141 2.321002 2 Au px - 36 1.755489 1 Au px 147 1.755489 2 Au px - 27 -1.160917 1 Au px 34 1.165301 1 Au py - 138 -1.160917 2 Au px 145 1.165301 2 Au py + 34 -2.349623 1 Au py 145 -2.349623 2 Au py + 31 2.242088 1 Au py 142 2.242088 2 Au py + 37 1.695802 1 Au py 148 1.695802 2 Au py + 33 -1.324157 1 Au px 144 -1.324157 2 Au px + 30 1.263554 1 Au px 141 1.263554 2 Au px Vector 183 Occ=0.000000D+00 E= 3.669717D+01 Symmetry=eg - MO Center= 2.8D-17, -4.9D-17, -7.6D-16, r^2= 1.7D+00 + MO Center= 3.9D-16, 2.8D-16, 1.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -2.206180 1 Au py 145 2.206180 2 Au py - 31 2.101894 1 Au py 142 -2.101894 2 Au py - 37 1.599377 1 Au py 148 -1.599377 2 Au py - 33 1.562206 1 Au px 144 -1.562206 2 Au px - 30 -1.488361 1 Au px 141 1.488361 2 Au px + 33 -2.193441 1 Au px 144 2.193441 2 Au px + 30 2.089757 1 Au px 141 -2.089757 2 Au px + 36 1.590142 1 Au px 147 -1.590142 2 Au px + 34 -1.580043 1 Au py 145 1.580043 2 Au py + 31 1.505354 1 Au py 142 -1.505354 2 Au py Vector 184 Occ=0.000000D+00 E= 3.669717D+01 Symmetry=eg - MO Center= -1.3D-17, -9.3D-18, 9.6D-16, r^2= 1.7D+00 + MO Center= 2.1D-18, 5.8D-18, 3.8D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -2.206180 1 Au px 144 2.206180 2 Au px - 30 2.101894 1 Au px 141 -2.101894 2 Au px - 36 1.599377 1 Au px 147 -1.599377 2 Au px - 34 -1.562206 1 Au py 145 1.562206 2 Au py - 31 1.488361 1 Au py 142 -1.488361 2 Au py + 34 -2.193441 1 Au py 145 2.193441 2 Au py + 31 2.089757 1 Au py 142 -2.089757 2 Au py + 37 1.590142 1 Au py 148 -1.590142 2 Au py + 33 1.580043 1 Au px 144 -1.580043 2 Au px + 30 -1.505354 1 Au px 141 1.505354 2 Au px Vector 185 Occ=0.000000D+00 E= 3.670342D+01 Symmetry=a1g - MO Center= 4.7D-19, 8.9D-18, -1.9D-12, r^2= 1.7D+00 + MO Center= 3.7D-18, 1.6D-18, -5.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -2.705629 1 Au pz 146 2.705629 2 Au pz @@ -2507,7 +2548,7 @@ task dft 41 -1.203273 1 Au pz 152 1.203273 2 Au pz Vector 186 Occ=0.000000D+00 E= 3.682492D+01 Symmetry=a2u - MO Center= -1.0D-19, -6.8D-21, 1.9D-12, r^2= 1.7D+00 + MO Center= -1.7D-19, 2.5D-20, 5.1D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -2.720427 1 Au pz 146 -2.720427 2 Au pz @@ -2516,28 +2557,28 @@ task dft 29 -1.287923 1 Au pz 140 -1.287923 2 Au pz 41 -1.233111 1 Au pz 152 -1.233111 2 Au pz - Vector 187 Occ=0.000000D+00 E= 8.752386D+01 Symmetry=a1g - MO Center= 2.5D-19, -8.1D-19, -1.8D-15, r^2= 1.7D+00 + Vector 187 Occ=0.000000D+00 E= 8.752384D+01 Symmetry=a1g + MO Center= -6.8D-18, -1.1D-17, -8.9D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.706371 1 Au s 121 8.706371 2 Au s - 11 -8.078543 1 Au s 122 -8.078543 2 Au s - 9 -6.263618 1 Au s 120 -6.263618 2 Au s + 11 -8.078544 1 Au s 122 -8.078544 2 Au s + 9 -6.263617 1 Au s 120 -6.263617 2 Au s 12 5.919110 1 Au s 123 5.919110 2 Au s 13 -3.863459 1 Au s 124 -3.863459 2 Au s - Vector 188 Occ=0.000000D+00 E= 8.783001D+01 Symmetry=a2u - MO Center= -6.1D-21, 6.8D-21, 6.4D-14, r^2= 1.7D+00 + Vector 188 Occ=0.000000D+00 E= 8.782999D+01 Symmetry=a2u + MO Center= 2.5D-19, 3.1D-19, 4.3D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.745571 1 Au s 121 -8.745571 2 Au s 11 -8.169370 1 Au s 122 8.169370 2 Au s 9 -6.273840 1 Au s 120 6.273840 2 Au s - 12 6.079636 1 Au s 123 -6.079636 2 Au s + 12 6.079637 1 Au s 123 -6.079637 2 Au s 13 -4.112071 1 Au s 124 4.112071 2 Au s Vector 189 Occ=0.000000D+00 E= 8.962619D+01 Symmetry=b2g - MO Center= -5.9D-20, 3.6D-19, 7.6D-16, r^2= 1.6D+00 + MO Center= 4.4D-18, -8.0D-18, 2.9D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.259191 1 Au d -2 167 1.259191 2 Au d -2 @@ -2547,7 +2588,7 @@ task dft 71 -0.316831 1 Au d -2 182 -0.316831 2 Au d -2 Vector 190 Occ=0.000000D+00 E= 8.962619D+01 Symmetry=b1g - MO Center= 3.1D-18, -2.9D-18, 2.8D-16, r^2= 1.6D+00 + MO Center= -3.1D-17, -2.6D-17, 1.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.259191 1 Au d 2 171 1.259191 2 Au d 2 @@ -2557,7 +2598,7 @@ task dft 75 -0.316831 1 Au d 2 186 -0.316831 2 Au d 2 Vector 191 Occ=0.000000D+00 E= 8.963868D+01 Symmetry=b1u - MO Center= -8.3D-19, 6.7D-19, -6.3D-17, r^2= 1.6D+00 + MO Center= -1.6D-18, -3.1D-18, -2.6D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.259329 1 Au d -2 167 -1.259329 2 Au d -2 @@ -2567,7 +2608,7 @@ task dft 71 -0.319058 1 Au d -2 182 0.319058 2 Au d -2 Vector 192 Occ=0.000000D+00 E= 8.963868D+01 Symmetry=b2u - MO Center= 3.2D-18, 4.8D-18, -1.1D-15, r^2= 1.6D+00 + MO Center= -2.9D-18, -4.4D-18, -4.3D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.259329 1 Au d 2 171 -1.259329 2 Au d 2 @@ -2577,47 +2618,47 @@ task dft 75 -0.319058 1 Au d 2 186 0.319058 2 Au d 2 Vector 193 Occ=0.000000D+00 E= 8.964381D+01 Symmetry=eu - MO Center= 9.1D-18, 6.3D-17, -1.2D-10, r^2= 1.6D+00 + MO Center= 3.3D-18, -6.1D-19, 2.5D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 1.246730 1 Au d -1 168 -1.246730 2 Au d -1 - 62 -1.053009 1 Au d -1 173 1.053009 2 Au d -1 - 52 -0.754609 1 Au d -1 163 0.754609 2 Au d -1 - 67 0.614998 1 Au d -1 178 -0.614998 2 Au d -1 - 72 -0.316720 1 Au d -1 183 0.316720 2 Au d -1 + 59 1.237584 1 Au d 1 170 -1.237584 2 Au d 1 + 64 -1.045284 1 Au d 1 175 1.045284 2 Au d 1 + 54 -0.749073 1 Au d 1 165 0.749073 2 Au d 1 + 69 0.610486 1 Au d 1 180 -0.610486 2 Au d 1 + 74 -0.314396 1 Au d 1 185 0.314396 2 Au d 1 Vector 194 Occ=0.000000D+00 E= 8.964381D+01 Symmetry=eu - MO Center= 2.8D-17, -4.0D-18, 2.0D-11, r^2= 1.6D+00 + MO Center= 2.5D-18, 1.3D-17, -2.8D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 1.246730 1 Au d 1 170 -1.246730 2 Au d 1 - 64 -1.053009 1 Au d 1 175 1.053009 2 Au d 1 - 54 -0.754609 1 Au d 1 165 0.754609 2 Au d 1 - 69 0.614998 1 Au d 1 180 -0.614998 2 Au d 1 - 74 -0.316720 1 Au d 1 185 0.316720 2 Au d 1 + 57 1.237584 1 Au d -1 168 -1.237584 2 Au d -1 + 62 -1.045284 1 Au d -1 173 1.045284 2 Au d -1 + 52 -0.749073 1 Au d -1 163 0.749073 2 Au d -1 + 67 0.610486 1 Au d -1 178 -0.610486 2 Au d -1 + 72 -0.314396 1 Au d -1 183 0.314396 2 Au d -1 Vector 195 Occ=0.000000D+00 E= 8.965811D+01 Symmetry=eg - MO Center= -6.0D-19, -3.5D-19, -1.7D-11, r^2= 1.6D+00 + MO Center= 1.4D-16, -2.3D-16, 2.9D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 1.087939 1 Au d 1 170 1.087939 2 Au d 1 - 64 -0.919287 1 Au d 1 175 -0.919287 2 Au d 1 - 54 -0.658408 1 Au d 1 165 -0.658408 2 Au d 1 - 57 -0.634685 1 Au d -1 168 -0.634685 2 Au d -1 - 62 0.536296 1 Au d -1 69 0.537715 1 Au d 1 + 57 1.082052 1 Au d -1 168 1.082052 2 Au d -1 + 62 -0.914313 1 Au d -1 173 -0.914313 2 Au d -1 + 52 -0.654845 1 Au d -1 163 -0.654845 2 Au d -1 + 59 0.644670 1 Au d 1 170 0.644670 2 Au d 1 + 64 -0.544734 1 Au d 1 175 -0.544734 2 Au d 1 Vector 196 Occ=0.000000D+00 E= 8.965811D+01 Symmetry=eg - MO Center= 5.1D-19, -8.7D-19, 1.2D-10, r^2= 1.6D+00 + MO Center= 1.5D-18, 9.1D-19, -2.6D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 1.087939 1 Au d -1 168 1.087939 2 Au d -1 - 62 -0.919287 1 Au d -1 173 -0.919287 2 Au d -1 - 52 -0.658408 1 Au d -1 163 -0.658408 2 Au d -1 - 59 0.634685 1 Au d 1 170 0.634685 2 Au d 1 - 64 -0.536296 1 Au d 1 67 0.537715 1 Au d -1 + 59 1.082052 1 Au d 1 170 1.082052 2 Au d 1 + 64 -0.914313 1 Au d 1 175 -0.914313 2 Au d 1 + 54 -0.654845 1 Au d 1 165 -0.654845 2 Au d 1 + 57 -0.644670 1 Au d -1 168 -0.644670 2 Au d -1 + 62 0.544734 1 Au d -1 173 0.544734 2 Au d -1 Vector 197 Occ=0.000000D+00 E= 8.967496D+01 Symmetry=a1g - MO Center= 7.5D-17, 1.3D-16, 8.1D-11, r^2= 1.6D+00 + MO Center= 1.4D-16, 2.3D-16, 3.1D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.259554 1 Au d 0 169 1.259554 2 Au d 0 @@ -2627,67 +2668,67 @@ task dft 73 -0.327398 1 Au d 0 184 -0.327398 2 Au d 0 Vector 198 Occ=0.000000D+00 E= 8.968049D+01 Symmetry=a2u - MO Center= 1.0D-19, 1.0D-19, -8.1D-11, r^2= 1.6D+00 + MO Center= 7.9D-20, -2.4D-19, -3.1D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.258915 1 Au d 0 169 -1.258915 2 Au d 0 63 -1.064435 1 Au d 0 174 1.064435 2 Au d 0 53 -0.761724 1 Au d 0 164 0.761724 2 Au d 0 68 0.623879 1 Au d 0 179 -0.623879 2 Au d 0 - 10 -0.329521 1 Au s 121 0.329521 2 Au s + 10 -0.329518 1 Au s 121 0.329518 2 Au s Vector 199 Occ=0.000000D+00 E= 2.171777D+02 Symmetry=eu - MO Center= -2.0D-15, -3.5D-15, 5.0D-11, r^2= 1.6D+00 + MO Center= -1.4D-16, -2.0D-16, 1.3D-13, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 2.158152 1 Au py 139 2.158152 2 Au py - 25 -1.889270 1 Au py 136 -1.889270 2 Au py - 31 -1.606973 1 Au py 142 -1.606973 2 Au py - 27 1.258013 1 Au px 138 1.258013 2 Au px - 24 -1.101278 1 Au px 135 -1.101278 2 Au px + 28 2.038003 1 Au py 139 2.038003 2 Au py + 25 -1.784090 1 Au py 136 -1.784090 2 Au py + 31 -1.517509 1 Au py 142 -1.517509 2 Au py + 27 1.444561 1 Au px 138 1.444561 2 Au px + 24 -1.264584 1 Au px 135 -1.264584 2 Au px Vector 200 Occ=0.000000D+00 E= 2.171777D+02 Symmetry=eu - MO Center= -2.4D-19, 1.4D-19, 1.2D-16, r^2= 1.6D+00 + MO Center= 5.8D-18, -4.1D-18, -3.6D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 2.158152 1 Au px 138 2.158152 2 Au px - 24 -1.889270 1 Au px 135 -1.889270 2 Au px - 30 -1.606973 1 Au px 141 -1.606973 2 Au px - 28 -1.258013 1 Au py 139 -1.258013 2 Au py - 25 1.101278 1 Au py 136 1.101278 2 Au py + 27 2.038003 1 Au px 138 2.038003 2 Au px + 24 -1.784090 1 Au px 135 -1.784090 2 Au px + 30 -1.517509 1 Au px 141 -1.517509 2 Au px + 28 -1.444561 1 Au py 139 -1.444561 2 Au py + 25 1.264584 1 Au py 136 1.264584 2 Au py Vector 201 Occ=0.000000D+00 E= 2.172077D+02 Symmetry=eg - MO Center= -5.4D-16, 7.6D-16, -5.4D-12, r^2= 1.6D+00 + MO Center= -1.8D-17, -1.3D-17, 1.4D-12, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 2.028581 1 Au py 139 -2.028581 2 Au py - 25 -1.775492 1 Au py 136 1.775492 2 Au py - 31 -1.511322 1 Au py 142 1.511322 2 Au py - 27 -1.458971 1 Au px 138 1.458971 2 Au px - 24 1.276947 1 Au px 135 -1.276947 2 Au px + 27 2.016023 1 Au px 138 -2.016023 2 Au px + 24 -1.764501 1 Au px 135 1.764501 2 Au px + 30 -1.501966 1 Au px 141 1.501966 2 Au px + 28 1.476275 1 Au py 139 -1.476275 2 Au py + 25 -1.292093 1 Au py 136 1.292093 2 Au py Vector 202 Occ=0.000000D+00 E= 2.172077D+02 Symmetry=eg - MO Center= -5.4D-18, -3.9D-18, -4.4D-11, r^2= 1.6D+00 + MO Center= 7.7D-19, -1.0D-18, 3.4D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 2.028581 1 Au px 138 -2.028581 2 Au px - 24 -1.775492 1 Au px 135 1.775492 2 Au px - 30 -1.511322 1 Au px 141 1.511322 2 Au px - 28 1.458971 1 Au py 139 -1.458971 2 Au py - 25 -1.276947 1 Au py 136 1.276947 2 Au py + 28 2.016023 1 Au py 139 -2.016023 2 Au py + 25 -1.764501 1 Au py 136 1.764501 2 Au py + 31 -1.501966 1 Au py 142 1.501966 2 Au py + 27 -1.476275 1 Au px 138 1.476275 2 Au px + 24 1.292093 1 Au px 135 -1.292093 2 Au px Vector 203 Occ=0.000000D+00 E= 2.172185D+02 Symmetry=a1g - MO Center= 2.5D-21, 1.2D-19, 6.4D-14, r^2= 1.6D+00 + MO Center= 2.8D-19, 5.7D-20, -3.5D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.499008 1 Au pz 140 -2.499008 2 Au pz - 26 -2.187072 1 Au pz 137 2.187072 2 Au pz + 26 -2.187073 1 Au pz 137 2.187073 2 Au pz 32 -1.862191 1 Au pz 143 1.862191 2 Au pz 35 1.151367 1 Au pz 146 -1.151367 2 Au pz 23 0.731592 1 Au pz 134 -0.731592 2 Au pz Vector 204 Occ=0.000000D+00 E= 2.172923D+02 Symmetry=a2u - MO Center= 1.1D-19, 9.8D-20, -6.6D-14, r^2= 1.6D+00 + MO Center= 1.9D-17, 1.4D-17, 4.5D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.500709 1 Au pz 140 2.500709 2 Au pz @@ -2696,68 +2737,68 @@ task dft 35 1.157696 1 Au pz 146 1.157696 2 Au pz 23 0.731604 1 Au pz 134 0.731604 2 Au pz - Vector 205 Occ=0.000000D+00 E= 3.854692D+02 Symmetry=a1g - MO Center= -6.5D-21, 9.7D-21, -6.2D-13, r^2= 1.6D+00 + Vector 205 Occ=0.000000D+00 E= 3.854691D+02 Symmetry=a1g + MO Center= 3.2D-21, 4.2D-21, -9.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -7.950133 1 Au s 120 -7.950133 2 Au s - 8 7.872493 1 Au s 119 7.872493 2 Au s + 8 7.872492 1 Au s 119 7.872492 2 Au s 10 6.070389 1 Au s 121 6.070389 2 Au s - 7 -4.713363 1 Au s 118 -4.713363 2 Au s - 11 -4.081063 1 Au s 122 -4.081063 2 Au s + 7 -4.713361 1 Au s 118 -4.713361 2 Au s + 11 -4.081064 1 Au s 122 -4.081064 2 Au s - Vector 206 Occ=0.000000D+00 E= 3.857353D+02 Symmetry=a2u - MO Center= -2.3D-22, 1.7D-22, 6.8D-13, r^2= 1.6D+00 + Vector 206 Occ=0.000000D+00 E= 3.857352D+02 Symmetry=a2u + MO Center= 1.9D-20, -1.4D-20, 4.9D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -7.967548 1 Au s 120 7.967548 2 Au s 8 7.879812 1 Au s 119 -7.879812 2 Au s - 10 6.101567 1 Au s 121 -6.101567 2 Au s - 7 -4.715201 1 Au s 118 4.715201 2 Au s + 10 6.101568 1 Au s 121 -6.101568 2 Au s + 7 -4.715200 1 Au s 118 4.715200 2 Au s 11 -4.130073 1 Au s 122 4.130073 2 Au s Vector 207 Occ=0.000000D+00 E= 1.113536D+03 Symmetry=eu - MO Center= -5.8D-19, -1.0D-18, 4.7D-16, r^2= 1.6D+00 + MO Center= 8.1D-19, 1.1D-18, 4.2D-13, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.652581 1 Au py 133 1.652581 2 Au py - 25 -1.549307 1 Au py 136 -1.549307 2 Au py - 28 1.037007 1 Au py 139 1.037007 2 Au py - 21 0.935431 1 Au px 132 0.935431 2 Au px - 19 -0.928895 1 Au py 130 -0.928895 2 Au py + 22 1.545544 1 Au py 133 1.545544 2 Au py + 25 -1.448959 1 Au py 136 -1.448959 2 Au py + 21 1.103335 1 Au px 132 1.103335 2 Au px + 24 -1.034385 1 Au px 135 -1.034385 2 Au px + 28 0.969841 1 Au py 139 0.969841 2 Au py Vector 208 Occ=0.000000D+00 E= 1.113536D+03 Symmetry=eu - MO Center= 6.1D-17, -3.5D-17, 1.0D-11, r^2= 1.6D+00 + MO Center= 1.4D-19, -9.9D-20, -2.7D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.652581 1 Au px 132 1.652581 2 Au px - 24 -1.549307 1 Au px 135 -1.549307 2 Au px - 27 1.037007 1 Au px 138 1.037007 2 Au px - 22 -0.935431 1 Au py 133 -0.935431 2 Au py - 18 -0.928895 1 Au px 129 -0.928895 2 Au px + 21 1.545544 1 Au px 132 1.545544 2 Au px + 24 -1.448959 1 Au px 135 -1.448959 2 Au px + 22 -1.103335 1 Au py 133 -1.103335 2 Au py + 25 1.034385 1 Au py 136 1.034385 2 Au py + 27 0.969841 1 Au px 138 0.969841 2 Au px Vector 209 Occ=0.000000D+00 E= 1.113558D+03 Symmetry=eg - MO Center= 3.2D-19, -4.3D-19, 7.8D-12, r^2= 1.6D+00 + MO Center= 5.6D-20, 4.3D-20, -2.5D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.521581 1 Au py 133 -1.521581 2 Au py - 25 -1.426589 1 Au py 136 1.426589 2 Au py - 21 -1.136255 1 Au px 132 1.136255 2 Au px - 24 1.065320 1 Au px 135 -1.065320 2 Au px - 28 0.955048 1 Au py 139 -0.955048 2 Au py + 21 1.510950 1 Au px 132 -1.510950 2 Au px + 24 -1.416623 1 Au px 135 1.416623 2 Au px + 22 1.150353 1 Au py 133 -1.150353 2 Au py + 25 -1.078537 1 Au py 136 1.078537 2 Au py + 27 0.948376 1 Au px 138 -0.948376 2 Au px Vector 210 Occ=0.000000D+00 E= 1.113558D+03 Symmetry=eg - MO Center= -1.7D-17, -1.3D-17, -1.8D-11, r^2= 1.6D+00 + MO Center= 3.3D-19, -4.4D-19, 5.1D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.521581 1 Au px 132 -1.521581 2 Au px - 24 -1.426589 1 Au px 135 1.426589 2 Au px - 22 1.136255 1 Au py 133 -1.136255 2 Au py - 25 -1.065320 1 Au py 136 1.065320 2 Au py - 27 0.955048 1 Au px 138 -0.955048 2 Au px + 22 1.510950 1 Au py 133 -1.510950 2 Au py + 25 -1.416623 1 Au py 136 1.416623 2 Au py + 21 -1.150353 1 Au px 132 1.150353 2 Au px + 24 1.078537 1 Au px 135 -1.078537 2 Au px + 28 0.948376 1 Au py 139 -0.948376 2 Au py Vector 211 Occ=0.000000D+00 E= 1.113566D+03 Symmetry=a1g - MO Center= -5.6D-21, 2.7D-21, -4.5D-16, r^2= 1.6D+00 + MO Center= -7.7D-20, 5.3D-20, -1.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.899045 1 Au pz 134 -1.899045 2 Au pz @@ -2767,7 +2808,7 @@ task dft 32 -0.715107 1 Au pz 143 0.715107 2 Au pz Vector 212 Occ=0.000000D+00 E= 1.113617D+03 Symmetry=a2u - MO Center= 7.4D-18, 5.5D-18, 2.9D-16, r^2= 1.6D+00 + MO Center= -7.5D-21, 4.7D-21, 4.9D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.899189 1 Au pz 134 1.899189 2 Au pz @@ -2777,7 +2818,7 @@ task dft 32 -0.716492 1 Au pz 143 -0.716492 2 Au pz Vector 213 Occ=0.000000D+00 E= 1.412636D+03 Symmetry=a1g - MO Center= 3.0D-18, -1.7D-18, -5.4D-15, r^2= 1.6D+00 + MO Center= 2.2D-20, -1.3D-20, -5.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 7.781949 1 Au s 118 7.781949 2 Au s @@ -2786,93 +2827,93 @@ task dft 9 4.640397 1 Au s 120 4.640397 2 Au s 10 -3.029232 1 Au s 121 -3.029232 2 Au s - Vector 214 Occ=0.000000D+00 E= 1.412867D+03 Symmetry=a2u - MO Center= 4.6D-19, 3.5D-19, -8.8D-15, r^2= 1.6D+00 + Vector 214 Occ=0.000000D+00 E= 1.412866D+03 Symmetry=a2u + MO Center= 9.2D-22, -6.8D-22, -1.6D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 7.785084 1 Au s 118 -7.785084 2 Au s - 8 -6.637928 1 Au s 119 6.637928 2 Au s + 7 7.785085 1 Au s 118 -7.785085 2 Au s + 8 -6.637929 1 Au s 119 6.637929 2 Au s 6 -6.049877 1 Au s 117 6.049877 2 Au s 9 4.650682 1 Au s 120 -4.650682 2 Au s - 10 -3.044882 1 Au s 121 3.044882 2 Au s + 10 -3.044883 1 Au s 121 3.044883 2 Au s - Vector 215 Occ=0.000000D+00 E= 4.358480D+03 Symmetry=a1g - MO Center= 7.6D-21, -3.3D-21, 4.7D-15, r^2= 1.6D+00 + Vector 215 Occ=0.000000D+00 E= 4.358479D+03 Symmetry=a1g + MO Center= -1.9D-22, 4.1D-23, -7.1D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.193815 1 Au s 117 7.193815 2 Au s - 5 -6.446661 1 Au s 116 -6.446661 2 Au s + 5 -6.446660 1 Au s 116 -6.446660 2 Au s 7 -5.632270 1 Au s 118 -5.632270 2 Au s - 8 3.798677 1 Au s 119 3.798677 2 Au s - 4 2.962299 1 Au s 115 2.962299 2 Au s + 8 3.798678 1 Au s 119 3.798678 2 Au s + 4 2.962297 1 Au s 115 2.962297 2 Au s Vector 216 Occ=0.000000D+00 E= 4.358681D+03 Symmetry=a2u - MO Center= 2.1D-23, 1.8D-23, -3.9D-14, r^2= 1.6D+00 + MO Center= -3.6D-24, 1.5D-24, 3.5D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 7.195070 1 Au s 117 -7.195070 2 Au s - 5 -6.447131 1 Au s 116 6.447131 2 Au s + 6 7.195069 1 Au s 117 -7.195069 2 Au s + 5 -6.447130 1 Au s 116 6.447130 2 Au s 7 -5.634574 1 Au s 118 5.634574 2 Au s - 8 3.802300 1 Au s 119 -3.802300 2 Au s - 4 2.962384 1 Au s 115 -2.962384 2 Au s + 8 3.802301 1 Au s 119 -3.802301 2 Au s + 4 2.962382 1 Au s 115 -2.962382 2 Au s - Vector 217 Occ=0.000000D+00 E= 1.194617D+04 Symmetry=a1g - MO Center= 4.0D-21, -2.3D-21, -9.6D-15, r^2= 1.6D+00 + Vector 217 Occ=0.000000D+00 E= 1.194616D+04 Symmetry=a1g + MO Center= -2.1D-25, 7.3D-27, -5.0D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -6.489861 1 Au s 116 -6.489861 2 Au s - 4 6.162282 1 Au s 115 6.162282 2 Au s - 6 4.914744 1 Au s 117 4.914744 2 Au s - 7 -3.276543 1 Au s 118 -3.276543 2 Au s - 3 -2.939364 1 Au s 114 -2.939364 2 Au s + 5 -6.489862 1 Au s 116 -6.489862 2 Au s + 4 6.162283 1 Au s 115 6.162283 2 Au s + 6 4.914745 1 Au s 117 4.914745 2 Au s + 7 -3.276544 1 Au s 118 -3.276544 2 Au s + 3 -2.939365 1 Au s 114 -2.939365 2 Au s - Vector 218 Occ=0.000000D+00 E= 1.194635D+04 Symmetry=a2u - MO Center= -3.2D-23, -2.4D-23, -3.1D-14, r^2= 1.6D+00 + Vector 218 Occ=0.000000D+00 E= 1.194634D+04 Symmetry=a2u + MO Center= 7.0D-25, -4.9D-25, -1.7D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -6.490350 1 Au s 116 6.490350 2 Au s - 4 6.162476 1 Au s 115 -6.162476 2 Au s - 6 4.915611 1 Au s 117 -4.915611 2 Au s - 7 -3.277887 1 Au s 118 3.277887 2 Au s - 3 -2.939399 1 Au s 114 2.939399 2 Au s + 5 -6.490351 1 Au s 116 6.490351 2 Au s + 4 6.162477 1 Au s 115 -6.162477 2 Au s + 6 4.915612 1 Au s 117 -4.915612 2 Au s + 7 -3.277888 1 Au s 118 3.277888 2 Au s + 3 -2.939400 1 Au s 114 2.939400 2 Au s Vector 219 Occ=0.000000D+00 E= 3.004233D+04 Symmetry=a1g - MO Center= 1.2D-24, -2.4D-25, 1.1D-09, r^2= 1.6D+00 + MO Center= 5.3D-26, 2.0D-26, 2.6D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.711155 1 Au s 115 -5.711155 2 Au s - 3 5.371917 1 Au s 114 5.371917 2 Au s + 4 -5.711153 1 Au s 115 -5.711153 2 Au s + 3 5.371914 1 Au s 114 5.371914 2 Au s 5 4.339772 1 Au s 116 4.339772 2 Au s 6 -2.907237 1 Au s 117 -2.907237 2 Au s - 2 -2.335162 1 Au s 113 -2.335162 2 Au s + 2 -2.335160 1 Au s 113 -2.335160 2 Au s - Vector 220 Occ=0.000000D+00 E= 3.004249D+04 Symmetry=a2u - MO Center= -3.5D-26, 1.1D-26, -1.1D-09, r^2= 1.6D+00 + Vector 220 Occ=0.000000D+00 E= 3.004248D+04 Symmetry=a2u + MO Center= -3.7D-25, 3.1D-25, -2.0D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.711341 1 Au s 115 5.711341 2 Au s - 3 5.371990 1 Au s 114 -5.371990 2 Au s + 4 -5.711340 1 Au s 115 5.711340 2 Au s + 3 5.371988 1 Au s 114 -5.371988 2 Au s 5 4.340102 1 Au s 116 -4.340102 2 Au s 6 -2.907749 1 Au s 117 2.907749 2 Au s - 2 -2.335174 1 Au s 113 2.335174 2 Au s + 2 -2.335172 1 Au s 113 2.335172 2 Au s - Vector 221 Occ=0.000000D+00 E= 8.798141D+04 Symmetry=a1g - MO Center= 2.1D-27, -3.9D-27, -8.1D-16, r^2= 1.6D+00 + Vector 221 Occ=0.000000D+00 E= 8.798102D+04 Symmetry=a1g + MO Center= -1.1D-25, 6.9D-27, -4.8D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 4.068224 1 Au s 114 4.068224 2 Au s - 4 -3.363891 1 Au s 115 -3.363891 2 Au s - 2 -3.257351 1 Au s 113 -3.257351 2 Au s + 3 4.068227 1 Au s 114 4.068227 2 Au s + 4 -3.363892 1 Au s 115 -3.363892 2 Au s + 2 -3.257353 1 Au s 113 -3.257353 2 Au s 5 2.370321 1 Au s 116 2.370321 2 Au s 6 -1.580502 1 Au s 117 -1.580502 2 Au s - Vector 222 Occ=0.000000D+00 E= 8.798155D+04 Symmetry=a2u - MO Center= 1.4D-27, 5.5D-27, -2.1D-15, r^2= 1.6D+00 + Vector 222 Occ=0.000000D+00 E= 8.798117D+04 Symmetry=a2u + MO Center= 5.5D-26, 1.6D-26, -4.2D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 4.068280 1 Au s 114 -4.068280 2 Au s - 4 -3.364000 1 Au s 115 3.364000 2 Au s - 2 -3.257369 1 Au s 113 3.257369 2 Au s + 3 4.068283 1 Au s 114 -4.068283 2 Au s + 4 -3.364001 1 Au s 115 3.364001 2 Au s + 2 -3.257371 1 Au s 113 3.257371 2 Au s 5 2.370500 1 Au s 116 -2.370500 2 Au s 6 -1.580779 1 Au s 117 1.580779 2 Au s @@ -2894,19 +2935,22 @@ task dft - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -79.000000 -79.000000 158.000000 - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -40.562678 -20.281339 -20.281339 0.000000 + 2 2 0 0 -40.562677 -20.281339 -20.281339 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -40.562678 -20.281339 -20.281339 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -40.562677 -20.281339 -20.281339 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -34.390312 -457.998407 -457.998407 881.606502 + 2 0 0 2 -34.390314 -457.998408 -457.998408 881.606502 - Task times cpu: 271.2s wall: 271.2s + Parallel integral file used 497 records with 0 large values + + + Task times cpu: 102.1s wall: 102.1s NWChem Input Module @@ -2919,24 +2963,18 @@ task dft MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 66, address 0x7fb0e2c02718: - type of elements: double precision - number of elements: 33554432 - address of client space: 0x7fb0e2c02780 - index for client space: 17549118067393 - total number of bytes: 268435568 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 20 64 - current total bytes 268435568 0 - maximum total bytes 271003688 32810136 - maximum total K-bytes 271004 32811 - maximum total M-bytes 272 33 + current number of blocks 0 0 + maximum number of blocks 19 60 + current total bytes 0 0 + maximum total bytes 413807272 32238904 + maximum total K-bytes 413808 32239 + maximum total M-bytes 414 33 CITATION @@ -2972,24 +3010,24 @@ MA usage statistics: AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 271.3s wall: 271.3s + Total times cpu: 102.6s wall: 102.6s From ca9159f286d41d1818cd3cd7f67e67f371687f55 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 28 Sep 2023 18:28:08 -0700 Subject: [PATCH 307/392] intel 2023.2.1 --- travis/build_env.sh | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/travis/build_env.sh b/travis/build_env.sh index 85f4a9e98f..ea16604d52 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -198,15 +198,16 @@ if [[ "$os" == "Linux" ]]; then rm -rf $IONEAPI_ROOT/compiler/latest/linux/lib/oclfpga rm -f ./"$hpc".sh ./"$base".sh #Critical updates for 2023.2 -# wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/0d65c8d4-f245-4756-80c4-6712b43cf835/l_fortran-compiler_p_2023.2.1.8.sh -# sh l_fortran-compiler_p_2023.2.1.8.sh -a -c -s --action install --install-dir $IONEAPI_ROOT --components intel.oneapi.lin.ifort-compiler --eula accept -# wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/ebf5d9aa-17a7-46a4-b5df-ace004227c0e/l_dpcpp-cpp-compiler_p_2023.2.1.8.sh -# sh l_dpcpp-cpp-compiler_p_2023.2.1.8.sh -a -s --install-dir $IONEAPI_ROOT --eula accept + wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/0d65c8d4-f245-4756-80c4-6712b43cf835/l_fortran-compiler_p_2023.2.1.8.sh + sh l_fortran-compiler_p_2023.2.1.8.sh -a -c -s --action install --install-dir $IONEAPI_ROOT --components intel.oneapi.lin.ifort-compiler --eula accept + wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/ebf5d9aa-17a7-46a4-b5df-ace004227c0e/l_dpcpp-cpp-compiler_p_2023.2.1.8.sh + sh l_dpcpp-cpp-compiler_p_2023.2.1.8.sh -a -s --install-dir $IONEAPI_ROOT --eula accept if [[ "$?" != 0 ]]; then echo "apt-get install failed: exit code " "${?}" exit 1 fi rm -f l_*comp*sh || true + rm -rf $IONEAPI_ROOT/compiler/latest/linux/lib/oclfpga || true source "$IONEAPI_ROOT"/setvars.sh || true export I_MPI_F90="$FC" "$FC" -V ; if [[ $? != 0 ]]; then echo "Intel SW install failed"; exit 1; fi From 3b3e0c26ff3378054ac945b353cc84b36847b511 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 23 Jun 2023 18:10:40 -0700 Subject: [PATCH 308/392] pass only stdout to nwparse --- QA/runtests.mpi.unix | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix index e664f3f69c..442ee3e75b 100755 --- a/QA/runtests.mpi.unix +++ b/QA/runtests.mpi.unix @@ -225,6 +225,7 @@ do echo " copying input and verified output files" OUTPUTFILE=${STUB}.out + ERRORFILE=${STUB}.err INPUTFILE=${STUB}.nw # @@ -354,7 +355,7 @@ sync if [ $NPROC -gt 0 ]; then if [ $NONSTD_MPI -ne 0 ]; then if [ -z $USE_SLEEPLOOP ]; then - ${MPIRUN} ${NWCHEM} ${INPUTFILE} >& ${OUTPUTFILE} + ${MPIRUN} ${NWCHEM} ${INPUTFILE} 2> ${ERRORFILE} 1> ${OUTPUTFILE} else ${NWCHEM_TOP}/QA/sleep_loopqa.sh $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE $OUTPUTFILE fi @@ -465,6 +466,7 @@ sync fi diff -w ${STUB}.ok.out.nwparse ${STUB}.out.nwparse >& /dev/null + cat ${ERRORFILE} diff1status=$? cat ${ERRORFILE} # From be5bc69a8880f7643b420306c71fb5813a3cf6f8 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 23 Jun 2023 19:02:33 -0700 Subject: [PATCH 309/392] redirect stderr --- QA/runtests.mpi.unix | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix index 442ee3e75b..975f32e309 100755 --- a/QA/runtests.mpi.unix +++ b/QA/runtests.mpi.unix @@ -357,15 +357,15 @@ sync if [ -z $USE_SLEEPLOOP ]; then ${MPIRUN} ${NWCHEM} ${INPUTFILE} 2> ${ERRORFILE} 1> ${OUTPUTFILE} else - ${NWCHEM_TOP}/QA/sleep_loopqa.sh $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE $OUTPUTFILE + ${NWCHEM_TOP}/QA/sleep_loopqa.sh $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE fi runstatus=$? else - $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE >& $OUTPUTFILE + $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE runstatus=$? fi else - $NWCHEM $INPUTFILE >& $OUTPUTFILE + $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE runstatus=$? fi [ -f $OUTPUTFILE ] && cp $OUTPUTFILE $TESTOUTPUTS/$OUTPUTFILE From f8b319e7c1af226a65038452a1f64ce65add763f Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 23 Jun 2023 19:34:08 -0700 Subject: [PATCH 310/392] used stderr everywhere --- QA/runtests.mpi.unix | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix index 975f32e309..c692631bbc 100755 --- a/QA/runtests.mpi.unix +++ b/QA/runtests.mpi.unix @@ -394,19 +394,19 @@ sync # know what we are doing (i.e. above this script) and simply use that # verbatim. Set MPIRUN_PATH for this purpose, its value is transfered # to MPIRUN at some point in this script. - $MPIRUN $NWCHEM $INPUTFILE >& $TESTOUTPUTS/$OUTPUTFILE + $MPIRUN $NWCHEM $INPUTFILE 2> $TESTOUTPUTS/$ERRORFILE 1> $TESTOUTPUTS/$OUTPUTFILE runstatus=$? else # In the case of standard MPI we construct the appropriate command here. if [ -z $USE_SLEEPLOOP ]; then - $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE >& ${TESTOUTPUTS}/${OUTPUTFILE} + $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> ${TESTOUTPUTS}/${ERRORFILE} 1> ${TESTOUTPUTS}/${OUTPUTFILE} else - ${NWCHEM_TOP}/QA/sleep_loopqa.sh $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE $OUTPUTFILE + ${NWCHEM_TOP}/QA/sleep_loopqa.sh $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE fi runstatus=$? fi else - $NWCHEM $INPUTFILE >& $TESTOUTPUTS/$OUTPUTFILE + $NWCHEM $INPUTFILE 2> $TESTOUTPUTS/$ERRORFILE 1> $TESTOUTPUTS/$OUTPUTFILE runstatus=$? fi # From 6c4eb187c5c5326d53d44fbd732f662370e437c3 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 18 Jul 2023 15:35:01 -0700 Subject: [PATCH 311/392] cat stderr --- QA/runtests.mpi.unix | 1 + 1 file changed, 1 insertion(+) diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix index c692631bbc..67b15bd732 100755 --- a/QA/runtests.mpi.unix +++ b/QA/runtests.mpi.unix @@ -416,6 +416,7 @@ sync echo " NWChem execution failed" let "overall_status+=1" tail -50 $TESTOUTPUTS/$OUTPUTFILE + cat $ERRORFILE continue fi time=(60 "$x") From 95a3f7c7b2a369be927cdc2974a7e10b8e85d194 Mon Sep 17 00:00:00 2001 From: "Apra, Edoardo" Date: Tue, 18 Jul 2023 18:52:02 -0700 Subject: [PATCH 312/392] fix cat stderr [ci skip] --- QA/runtests.mpi.unix | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix index 67b15bd732..eab045001f 100755 --- a/QA/runtests.mpi.unix +++ b/QA/runtests.mpi.unix @@ -416,7 +416,7 @@ sync echo " NWChem execution failed" let "overall_status+=1" tail -50 $TESTOUTPUTS/$OUTPUTFILE - cat $ERRORFILE + cat $TESTOUTPUTS/$ERRORFILE continue fi time=(60 "$x") From 57bda008447fa586a9de649e2b482c02ea61e385 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 28 Jun 2023 17:26:26 -0700 Subject: [PATCH 313/392] elpa QA test --- QA/doqmtests.mpi | 4 + QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw | 61 ++ QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.out | 599 +++++++++++++++++++ travis/run_qas.sh | 3 + 4 files changed, 667 insertions(+) create mode 100644 QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw create mode 100644 QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.out diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 5fa240e9c8..3e7b8b72e7 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -591,6 +591,10 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np bare_ecps let "myexit+=$?" +if [[ ! -z "${BUILD_ELPA}" ]]; then +./runtests.mpi.unix procs $np siosi3_elpa +let "myexit+=$?" +fi #--- if we only want quick tests get out now! if [[ "$what" == "fast" ]]; then echo diff --git a/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw b/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw new file mode 100644 index 0000000000..e7a771a33d --- /dev/null +++ b/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw @@ -0,0 +1,61 @@ +echo + +start + +geometry units au noautoz noautosym noprint +O 0.000000 0.000000 0.000000 +Si 3.014576 0.000000 0.000000 +Si -2.508676 -1.669137 0.090355 +O 3.981166 -1.323122 -2.508935 +O 3.870273 2.910825 0.000000 +O 4.041116 -1.465033 2.376888 +O -2.655663 -3.328781 -2.400368 +O -2.480544 -3.435889 2.483573 +O -4.832471 0.280842 0.142363 +Si 5.637169 -3.319181 -4.029830 +Si 5.930953 4.953101 0.791790 +Si 5.468246 -2.250324 4.885188 +Si -7.654391 0.847590 1.014023 +Si -3.158194 -4.857247 5.026302 +Si -2.974151 -5.921535 -3.888964 +H 5.270061 -6.079998 -2.949279 +H 8.494671 -2.562004 -3.822741 +H 4.688562 -3.250915 -6.887353 +H 4.114112 -1.013523 7.254688 +H 5.390639 -5.229699 5.239395 +H 8.311107 -1.375146 4.719652 +H 5.236878 7.507709 -0.616368 +H 5.938739 5.355645 3.732678 +H 8.621652 4.058320 -0.087848 +H -1.107625 -8.007345 -2.844945 +H -5.765149 -6.871347 -3.589463 +H -2.308182 -5.365343 -6.772894 +H -2.645080 -3.056162 7.365261 +H -1.433339 -7.291917 5.351028 +H -6.013502 -5.704069 4.953988 +H -8.533456 3.346292 -0.391100 +H -7.795607 1.205101 3.957357 +H -9.424475 -1.395251 0.207369 +end + +basis "ao basis" spherical +* library "DZVP2 (DFT Orbital)" +end + +basis "cd basis" spherical +* library "DGauss A2 DFT Coulomb Fitting" +end + +dft +noio +noprint "final vectors analysis" multipole +tolerances acccoul 10 +convergence damp 70 ncydp 2 +end +set tolguess 1d-5 + +set dft:scaladiag e + +task dft + + diff --git a/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.out b/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.out new file mode 100644 index 0000000000..1b80d40c0a --- /dev/null +++ b/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.out @@ -0,0 +1,599 @@ + argument 1 = /Users/edo/nwchem/nwchem-june21/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw + + + +============================== echo of input deck ============================== +echo + +start + +geometry units au noautoz noautosym noprint +O 0.000000 0.000000 0.000000 +Si 3.014576 0.000000 0.000000 +Si -2.508676 -1.669137 0.090355 +O 3.981166 -1.323122 -2.508935 +O 3.870273 2.910825 0.000000 +O 4.041116 -1.465033 2.376888 +O -2.655663 -3.328781 -2.400368 +O -2.480544 -3.435889 2.483573 +O -4.832471 0.280842 0.142363 +Si 5.637169 -3.319181 -4.029830 +Si 5.930953 4.953101 0.791790 +Si 5.468246 -2.250324 4.885188 +Si -7.654391 0.847590 1.014023 +Si -3.158194 -4.857247 5.026302 +Si -2.974151 -5.921535 -3.888964 +H 5.270061 -6.079998 -2.949279 +H 8.494671 -2.562004 -3.822741 +H 4.688562 -3.250915 -6.887353 +H 4.114112 -1.013523 7.254688 +H 5.390639 -5.229699 5.239395 +H 8.311107 -1.375146 4.719652 +H 5.236878 7.507709 -0.616368 +H 5.938739 5.355645 3.732678 +H 8.621652 4.058320 -0.087848 +H -1.107625 -8.007345 -2.844945 +H -5.765149 -6.871347 -3.589463 +H -2.308182 -5.365343 -6.772894 +H -2.645080 -3.056162 7.365261 +H -1.433339 -7.291917 5.351028 +H -6.013502 -5.704069 4.953988 +H -8.533456 3.346292 -0.391100 +H -7.795607 1.205101 3.957357 +H -9.424475 -1.395251 0.207369 +end + +basis "ao basis" spherical +* library "DZVP2 (DFT Orbital)" +end + +basis "cd basis" spherical +* library "DGauss A2 DFT Coulomb Fitting" +end + +dft +noio +noprint "final vectors analysis" multipole +tolerances acccoul 10 +convergence damp 70 ncydp 2 +end +set tolguess 1d-5 + +set dft:scaladiag e + +task dft + + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = WD86392 + program = /Users/edo/nwchem/nwchem-june21/bin/MACX64/nwchem + date = Wed Jun 28 17:21:56 2023 + + compiled = Wed_Jun_28_16:58:59_2023 + source = /Users/edo/nwchem/nwchem-june21 + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-523-g5d0ab8d56c + ga revision = 5.8.0 + use scalapack = T + input = /Users/edo/nwchem/nwchem-june21/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw + prefix = dft_siosi3_elpa. + data base = ./dft_siosi3_elpa.db + status = startup + nproc = 3 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * DZVP2 (DFT Orbital) on all atoms + + + + + Summary of "cd basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * DGauss A2 DFT Coulomb Fitting on all atoms + + + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.08144020E+04 0.000781 + 1 S 1.62375320E+03 0.006010 + 1 S 3.70182740E+02 0.030522 + 1 S 1.04974750E+02 0.114009 + 1 S 3.39844220E+01 0.301957 + 1 S 1.19843120E+01 0.457111 + 1 S 4.38597040E+00 0.243248 + + 2 S 1.06300340E+01 -0.078765 + 2 S 9.39852600E-01 0.570630 + + 3 S 2.76621300E-01 1.000000 + + 4 P 6.15442180E+01 0.006624 + 4 P 1.42761940E+01 0.046464 + 4 P 4.33176790E+00 0.174423 + 4 P 1.47660430E+00 0.366612 + 4 P 4.95985700E-01 0.436936 + + 5 P 1.54483600E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + Si (Silicon) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 4.23939270E+04 -0.000590 + 1 S 6.26411290E+03 -0.004648 + 1 S 1.40785520E+03 -0.024247 + 1 S 3.92203960E+02 -0.095679 + 1 S 1.24626880E+02 -0.274817 + 1 S 4.33672480E+01 -0.464024 + 1 S 1.57102370E+01 -0.284712 + + 2 S 3.52235690E+01 0.090085 + 2 S 3.55172360E+00 -0.576453 + 2 S 1.25288180E+00 -0.500297 + + 3 S 1.94520470E+00 -0.150764 + 3 S 2.36854700E-01 0.674633 + + 4 S 8.59243000E-02 1.000000 + + 5 P 3.68521470E+02 0.003145 + 5 P 8.36558130E+01 0.026245 + 5 P 2.56576850E+01 0.119628 + 5 P 8.99255640E+00 0.320971 + 5 P 3.24806860E+00 0.475024 + 5 P 1.13807290E+00 0.277407 + + 6 P 5.28409400E-01 0.229109 + 6 P 1.83133700E-01 0.548326 + + 7 P 6.25550000E-02 1.000000 + + 8 D 4.50000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.09991780E+01 0.009661 + 1 S 7.48321810E+00 0.073729 + 1 S 1.77746760E+00 0.295858 + 1 S 5.19329500E-01 0.715905 + + 2 S 1.54110000E-01 1.000000 + + 3 P 7.50000000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O DZVP2 (DFT Orbital) 6 14 3s2p1d + Si DZVP2 (DFT Orbital) 8 18 4s3p1d + H DZVP2 (DFT Orbital) 3 5 2s1p + + + Basis "cd basis" -> "cd basis" (spherical) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.56600000E+03 1.000000 + + 2 S 5.70000000E+02 1.000000 + + 3 S 1.63000000E+02 1.000000 + + 4 S 4.65000000E+01 1.000000 + + 5 S 1.70000000E+01 1.000000 + + 6 P 1.70000000E+01 1.000000 + + 7 S 3.80000000E+00 1.000000 + + 8 P 3.80000000E+00 1.000000 + + 9 S 1.08000000E+00 1.000000 + + 10 P 1.08000000E+00 1.000000 + + 11 S 3.10000000E-01 1.000000 + + 12 P 3.10000000E-01 1.000000 + + 13 D 1.70000000E+01 1.000000 + + 14 D 3.80000000E+00 1.000000 + + 15 D 1.08000000E+00 1.000000 + + 16 D 3.10000000E-01 1.000000 + + Si (Silicon) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 9.83000000E+03 1.000000 + + 2 S 1.96600000E+03 1.000000 + + 3 S 4.92000000E+02 1.000000 + + 4 S 1.23000000E+02 1.000000 + + 5 S 3.07200000E+01 1.000000 + + 6 S 9.60000000E+00 1.000000 + + 7 P 9.60000000E+00 1.000000 + + 8 S 1.92000000E+00 1.000000 + + 9 P 1.92000000E+00 1.000000 + + 10 S 4.80000000E-01 1.000000 + + 11 P 4.80000000E-01 1.000000 + + 12 S 1.20000000E-01 1.000000 + + 13 P 1.20000000E-01 1.000000 + + 14 D 9.60000000E+00 1.000000 + + 15 D 1.92000000E+00 1.000000 + + 16 D 4.80000000E-01 1.000000 + + 17 D 1.20000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 4.50000000E+01 1.000000 + + 2 S 7.50000000E+00 1.000000 + + 3 S 3.00000000E-01 1.000000 + + 4 S 1.50000000E+00 1.000000 + + 5 P 1.50000000E+00 1.000000 + + 6 D 1.50000000E+00 1.000000 + + + + Summary of "cd basis" -> "cd basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O DGauss A2 DFT Coulomb Fitting 16 40 8s4p4d + Si DGauss A2 DFT Coulomb Fitting 17 41 9s4p4d + H DGauss A2 DFT Coulomb Fitting 6 12 4s1p1d + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O DZVP2 (DFT Orbital) 6 14 3s2p1d + Si DZVP2 (DFT Orbital) 8 18 4s3p1d + H DZVP2 (DFT Orbital) 3 5 2s1p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 33 + No. of electrons : 186 + Alpha electrons : 93 + Beta electrons : 93 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 332 + number of shells: 160 + A Charge density fitting basis will be used. + CD basis - number of functions: 824 + number of shells: 356 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 16.0 434 + Si 1.10 88 19.0 590 + H 0.35 45 20.0 434 + Grid pruning is: on + Number of quadrature shells: 1857 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2842.83756834 + + Non-variational initial energy + ------------------------------ + + Total energy = -2848.848664 + 1-e energy = -8549.719214 + 2-e energy = 3387.628173 + HOMO = -0.372773 + LUMO = -0.025221 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./dft_siosi3_elpa.movecs + Time after variat. SCF: 2.4 + + 3 Center 2 Electron Integral Information + ---------------------------------------- + Maximum number of 3-center 2e- integrals is: 90824576. + This is reduced with Schwarz screening to: 36754520. + Incore requires a per proc buffer size of: 11179209. + Minimum dble words available (all nodes) is: 52399532 + This is reduced (for later use) to: 51586115 + proc 0 Suggested buffer size is: 11179209 + Max Suggested buffer size is: 11453601 + no. integral batches is: 1000 + + 11.179 MW buffer allocated for incore 3-center + 2e- integral storage on stack. + Time prior to 1st pass: 3.7 + + Grid_pts file = ./dft_siosi3_elpa.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 132 Max. recs in file = 499411 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 24.56 24564924 + Stack Space remaining (MW): 15.03 15031036 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls=0.0,diis 1 -2840.8642424415 -5.15D+03 1.06D-02 4.45D+00 6.6 + d=70,ls=0.0,diis 2 -2840.9887143952 -1.24D-01 3.93D-03 9.11D-01 8.3 + d= 0,ls=0.0,diis 3 -2841.0614615666 -7.27D-02 2.20D-03 4.96D-01 10.1 + d= 0,ls=0.0,diis 4 -2841.2430102483 -1.82D-01 6.57D-04 6.13D-02 11.7 + d= 0,ls=0.0,diis 5 -2841.2505136462 -7.50D-03 1.89D-04 9.04D-03 13.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -2841.2514250162 -9.11D-04 3.93D-05 3.23D-04 15.5 + d= 0,ls=0.0,diis 7 -2841.2514618562 -3.68D-05 2.47D-05 1.62D-05 17.7 + d= 0,ls=0.0,diis 8 -2841.2514562228 5.63D-06 1.54D-05 7.18D-05 19.9 + d= 0,ls=0.0,diis 9 -2841.2514637298 -7.51D-06 2.34D-06 6.55D-07 22.2 + d= 0,ls=0.0,diis 10 -2841.2514638222 -9.24D-08 4.30D-07 3.59D-08 24.4 + + + Total DFT energy = -2841.251463822197 + One electron energy = -8562.133233988061 + Coulomb energy = 3628.682421939473 + Exchange-Corr. energy = -221.043028547007 + Nuclear repulsion energy = 2313.242376773399 + + Numeric. integr. density = 186.000135796820 + + Total iterative time = 20.8s + + + + center of mass + -------------- + x = -0.00952295 y = 0.03028985 z = -0.02257135 + + moments of inertia (a.u.) + ------------------ + 6246.693956998223 -1350.867456527316 178.358701865298 + -1350.867456527316 10287.349148271958 -337.687957306077 + 178.358701865298 -337.687957306077 10500.339172729240 + + Task times cpu: 24.5s wall: 24.5s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 26 55 + current total bytes 0 0 + maximum total bytes 13195640 109490280 + maximum total K-bytes 13196 109491 + maximum total M-bytes 14 110 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 24.5s wall: 24.5s diff --git a/travis/run_qas.sh b/travis/run_qas.sh index 0a85687239..f25eedf020 100755 --- a/travis/run_qas.sh +++ b/travis/run_qas.sh @@ -167,6 +167,9 @@ fi if [[ ! -z "$USE_LIBXC" ]] || [[ ! -z "$LIBXC_INCLUDE" ]]; then cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs libxc_he2+ fi + if [[ ! -z "$BUILD_ELPA" ]]; then + cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_siosi3_elpa + fi fi if [[ ! $(grep -i mp2_input $TRAVIS_BUILD_DIR/src/stubs.F| awk '/mp2_input/') ]]; then if [[ ! $(grep -i ccsd_input $TRAVIS_BUILD_DIR/src/stubs.F| awk '/ccsd_input/') ]]; then From 65f8edd5759e3656d355600eacd539e9cb2192fe Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 11 Jul 2023 15:09:21 -0700 Subject: [PATCH 314/392] test for element with z=118 --- QA/doqmtests.mpi | 2 ++ 1 file changed, 2 insertions(+) diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 3e7b8b72e7..15a2bd314c 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -625,6 +625,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np back_to_atguess let "myexit+=$?" +./runtests.mpi.unix procs $np dft_tennessine +let "myexit+=$?" # ./runtests.mpi.unix procs $np ccsdt_ompt_w3pvdz let "myexit+=$?" From ca201f91265282e53da90d638f8f5ba499890f36 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 12 Jul 2023 10:23:23 -0700 Subject: [PATCH 315/392] added check for superheavy elements --- QA/doqmtests.mpi | 11 +++++++++-- QA/qa_funcs.sh | 41 +++++++++++++++++++++++++++++++++++++++++ QA/runtests.mpi.unix | 34 ++++------------------------------ 3 files changed, 54 insertions(+), 32 deletions(-) create mode 100644 QA/qa_funcs.sh diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 15a2bd314c..16264b1963 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -625,8 +625,15 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np back_to_atguess let "myexit+=$?" -./runtests.mpi.unix procs $np dft_tennessine -let "myexit+=$?" +# superheavy elements check +source ./qa_funcs.sh +strings -a $(get_nwchem_executable) |grep Tennessine >& /dev/null +exit_code=$? +if [[ $exit_code == 0 ]]; then + echo NWChem code ready for superheavy elements + ./runtests.mpi.unix procs $np dft_tennessine + let "myexit+=$?" +fi # ./runtests.mpi.unix procs $np ccsdt_ompt_w3pvdz let "myexit+=$?" diff --git a/QA/qa_funcs.sh b/QA/qa_funcs.sh new file mode 100644 index 0000000000..3cd5c15483 --- /dev/null +++ b/QA/qa_funcs.sh @@ -0,0 +1,41 @@ +#!/usr/bin/env bash +get_nwchem_top(){ + if [[ -z "${NWCHEM_TOP}" ]]; then + DIRQA=`dirname "$0"` + MYPWD=`pwd` + NWCHEM_TOP=`echo ${MYPWD}/${DIRQA} | sed -e 's/\/QA.*//' ` + fi + echo $NWCHEM_TOP +} + +get_nwchem_target(){ + if [[ -z "${NWCHEM_TARGET}" ]]; then + UNAME_S=$(uname -s) + if [[ ${UNAME_S} == Linux ]]; then + NWCHEM_TARGET=LINUX64 + elif [[ ${UNAME_S} == Darwin ]]; then + NWCHEM_TARGET=MACX64 + else + echo + echo You must define NWCHEM_TARGET in your environment to be the name + echo of the machine you wish to build for ... for example + echo export NWCHEM_TARGET=SOLARIS + echo Known targets are SOLARIS, ... + echo See the INSTALL instructions for a complete list + echo ${UNAME_S} + exit 1 + fi + fi + echo $NWCHEM_TARGET +} +get_nwchem_executable(){ + NWCHEM_TOP=$(get_nwchem_top) + NWCHEM_TARGET=$(get_nwchem_target) + if [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-11) == 'singularity' ]] || [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-9) == 'apptainer' ]] || [[ -f $NWCHEM_EXECUTABLE ]]; then + NWCHEM=$NWCHEM_EXECUTABLE + else + NWCHEM=${NWCHEM_TOP}/bin/${NWCHEM_TARGET}/nwchem + fi + echo $NWCHEM +} + diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix index eab045001f..d0fccfd579 100755 --- a/QA/runtests.mpi.unix +++ b/QA/runtests.mpi.unix @@ -35,29 +35,11 @@ export HYDRA_DEBUG=0 if [[ -z "${USE_ASAN}" ]]; then export MALLOC_PERTURB_=$(($RANDOM % 255 + 1)) fi +source ./qa_funcs.sh +NWCHEM=$(get_nwchem_executable) +NWCHEM_TOP=$(get_nwchem_top) +NWCHEM_TARGET=$(get_nwchem_target) -if [[ -z "${NWCHEM_TARGET}" ]]; then - UNAME_S=$(uname -s) - if [[ ${UNAME_S} == Linux ]]; then - NWCHEM_TARGET=LINUX64 - elif [[ ${UNAME_S} == Darwin ]]; then - NWCHEM_TARGET=MACX64 - else - echo - echo You must define NWCHEM_TARGET in your environment to be the name - echo of the machine you wish to build for ... for example - echo export NWCHEM_TARGET=SOLARIS - echo Known targets are SOLARIS, ... - echo See the INSTALL instructions for a complete list - echo ${UNAME_S} - exit 1 - fi -fi -if [[ -z "${NWCHEM_TOP}" ]]; then - DIRQA=`dirname "$0"` - MYPWD=`pwd` - NWCHEM_TOP=`echo ${MYPWD}/${DIRQA} | sed -e 's/\/QA.*//' ` -fi if [[ ! -z "${BUILD_MPICH}" ]]; then export MPIRUN_PATH=$NWCHEM_TOP/src/libext/bin/mpiexec export LD_LIBRARY_PATH=$NWCHEM_TOP/src/libext/lib:$LD_LIBRARY_PATH @@ -74,8 +56,6 @@ else NONSTD_MPI=0 fi - NWCHEM_PROJ_PATH=${NWCHEM_TOP}/bin/${NWCHEM_TARGET} - if [[ $# -eq 0 ]] ; then goto USAGE fi @@ -102,12 +82,6 @@ done CURDIR=$(pwd) - # Figure out where the executable is. -if [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-11) == 'singularity' ]] || [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-9) == 'apptainer' ]] || [[ -f $NWCHEM_EXECUTABLE ]]; then - NWCHEM=$NWCHEM_EXECUTABLE -else - NWCHEM=${NWCHEM_PROJ_PATH}/nwchem -fi if [[ -x $"NWCHEM" ]]; then echo failed: cannot execute \"$NWCHEM\" From c0c6978c68ef4957fcb4bfaa572ff71eab080e1a Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 2 Oct 2023 11:50:20 -0700 Subject: [PATCH 316/392] sync with master --- QA/runtests.mpi.unix | 1 - 1 file changed, 1 deletion(-) diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix index d0fccfd579..cbecbd4759 100755 --- a/QA/runtests.mpi.unix +++ b/QA/runtests.mpi.unix @@ -441,7 +441,6 @@ sync fi diff -w ${STUB}.ok.out.nwparse ${STUB}.out.nwparse >& /dev/null - cat ${ERRORFILE} diff1status=$? cat ${ERRORFILE} # From e22ac2b5ce3430f2d0e5cc4d17e76729caca3f6c Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 30 May 2023 11:30:01 -0700 Subject: [PATCH 317/392] hyperfine coupling: stop when wavefunction is closed-shell https://github.com/nwchemgit/nwchem/issues/788 --- src/property/prp.F | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/property/prp.F b/src/property/prp.F index dbcf23ff74..b28173309c 100644 --- a/src/property/prp.F +++ b/src/property/prp.F @@ -186,6 +186,13 @@ c endif call hnd_hyperfine_ZORA(rtdb,basis,geom) end if + else + if (ga_nodeid().eq.0) then + write(luout,7000) + 7000 format(/,6x,'Indirect spin-spin coupling not calculated for RHF', + 1 /,6x,'wave functions: needs UHF wave function') + endif + call errquit(' use ODFT input keyword ',0,0) end if c c ----- electrostatic potential ----- From 3429a5436c87b4393c3fb549df2645c7ce2ff6e2 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 30 May 2023 12:11:10 -0700 Subject: [PATCH 318/392] hyperfine coupling: stop when wavefunction is closed-shell https://github.com/nwchemgit/nwchem/issues/788 --- src/property/prp.F | 15 ++++++++------- 1 file changed, 8 insertions(+), 7 deletions(-) diff --git a/src/property/prp.F b/src/property/prp.F index b28173309c..f6ed416c47 100644 --- a/src/property/prp.F +++ b/src/property/prp.F @@ -175,6 +175,14 @@ c c c ----- atomic spin density ----- c + if(nospin.eq.0.and. (scftype.ne.'UHF')) then ! only perform for open-shell + if (ga_nodeid().eq.0) then + write(luout,7000) + 7000 format(/,6x,'Indirect spin-spin coupling not calculated for RHF', + 1 /,6x,'wave functions: needs UHF wave function') + endif + call errquit(' use ODFT input keyword ',0,0) + endif if(nospin.eq.0.and. (scftype.eq.'UHF')) then ! only perform for open-shell if (.not.do_zora) then call hnd_spind(rtdb,basis,geom) ! non-relativistic @@ -186,13 +194,6 @@ c endif call hnd_hyperfine_ZORA(rtdb,basis,geom) end if - else - if (ga_nodeid().eq.0) then - write(luout,7000) - 7000 format(/,6x,'Indirect spin-spin coupling not calculated for RHF', - 1 /,6x,'wave functions: needs UHF wave function') - endif - call errquit(' use ODFT input keyword ',0,0) end if c c ----- electrostatic potential ----- From 3a1780cd8ef8c2ff349c2e01299e10ae3c0aa45e Mon Sep 17 00:00:00 2001 From: Daniel Mejia-Rodriguez Date: Wed, 12 Jul 2023 14:53:46 -0700 Subject: [PATCH 319/392] Parse symmetry labels in TDDFT QA tests --- QA/nwparse.pl | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/QA/nwparse.pl b/QA/nwparse.pl index 20f164caea..847f6a8ec1 100644 --- a/QA/nwparse.pl +++ b/QA/nwparse.pl @@ -245,11 +245,11 @@ foreach $filename (@FILES_TO_PARSE) { print "debug:number : $num_line_tokens \n"; } if (! $quiet) { - printf "%s %d %s", @line_tokens[0], @line_tokens[1], @line_tokens[2]; + printf "%s %d %s %s", @line_tokens[0], @line_tokens[1], @line_tokens[2], @line_tokens[3]; printf "% 0.3f %s", set_to_digits(@line_tokens[4],3), @line_tokens[5]; printf "% 0.2f %s\n", set_to_digits(@line_tokens[6],2), @line_tokens[7]; } - printf FILE_OUTPUT "%s %d %s", @line_tokens[0], @line_tokens[1], @line_tokens[2]; + printf FILE_OUTPUT "%s %d %s %s", @line_tokens[0], @line_tokens[1], @line_tokens[2], @line_tokens[3]; printf FILE_OUTPUT " %0.3f %s", set_to_digits(@line_tokens[4],3), @line_tokens[5]; printf FILE_OUTPUT " %0.2f %s\n", set_to_digits(@line_tokens[6],2), @line_tokens[7]; } @@ -262,11 +262,11 @@ foreach $filename (@FILES_TO_PARSE) { print "debug:number : $num_line_tokens \n"; } if (! $quiet) { - printf "%s %d", @line_tokens[0], @line_tokens[1]; + printf "%s %d %s", @line_tokens[0], @line_tokens[1], @line_tokens[2]; printf "% 0.3f %s", set_to_digits(@line_tokens[3],3), @line_tokens[4]; printf "% 0.2f %s\n", set_to_digits(@line_tokens[5],2), @line_tokens[6]; } - printf FILE_OUTPUT "%s %d", @line_tokens[0], @line_tokens[1]; + printf FILE_OUTPUT "%s %d %s", @line_tokens[0], @line_tokens[1], @line_tokens[2]; printf FILE_OUTPUT " %0.3f %s", set_to_digits(@line_tokens[3],3), @line_tokens[4]; printf FILE_OUTPUT " %0.2f %s\n", set_to_digits(@line_tokens[5],2), @line_tokens[6]; } From 64bc90ec2c5615d2a5d8d9485ef56ef6ad4fc925 Mon Sep 17 00:00:00 2001 From: Daniel Mejia-Rodriguez Date: Wed, 12 Jul 2023 16:52:44 -0700 Subject: [PATCH 320/392] QA test output was produced with buggy version --- QA/tests/ritddft_h2o/ritddft_h2o.out | 912 ++++++++++++++------------- 1 file changed, 471 insertions(+), 441 deletions(-) diff --git a/QA/tests/ritddft_h2o/ritddft_h2o.out b/QA/tests/ritddft_h2o/ritddft_h2o.out index 36f7b2d79d..f7d3bce2f7 100644 --- a/QA/tests/ritddft_h2o/ritddft_h2o.out +++ b/QA/tests/ritddft_h2o/ritddft_h2o.out @@ -1,27 +1,27 @@ - argument 1 = ri-tddft_h2o.nw - NWChem w/ OpenMP: maximum threads = 1 + argument 1 = ritddft_h2o.nw + NWChem w/ OpenMP: maximum threads = 8 - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2020 + + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -37,21 +37,21 @@ Job information --------------- - hostname = dmejiar-VirtualBox + hostname = WE41476 program = nwchem - date = Wed Jan 26 13:03:53 2022 + date = Wed Jul 12 16:35:11 2023 - compiled = Wed_Jan_26_13:03:43_2022 - source = /home/dmejiar/Software/nwchem_intel_master - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-3214-g926242d147 + compiled = Wed_Jul_12_16:28:54_2023 + source = /Users/meji656/Sources/nwchem_bse + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-4850-g011c901253 ga revision = 5.8.0 use scalapack = T - input = ri-tddft_h2o.nw - prefix = h2o. - data base = ./h2o.db + input = ritddft_h2o.nw + prefix = ritddft_h2o. + data base = ./ritddft_h2o.db status = startup - nproc = 2 + nproc = 1 time left = -1s @@ -69,19 +69,19 @@ Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - - B3LYP/6-31G* H2O - ---------------- + + + BLYP/6-31G* H2O + --------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -91,27 +91,27 @@ ------ auto-z ------ - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11920704 2 H 1.0000 0.75933475 0.00000000 -0.47682817 3 H 1.0000 -0.75933475 0.00000000 -0.47682817 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1194413826 @@ -120,33 +120,33 @@ X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.96532 2 Stretch 1 3 0.96532 3 Bend 2 1 3 103.74015 - - + + XYZ format geometry ------------------- 3 @@ -154,7 +154,7 @@ O 0.00000000 0.00000000 0.11920704 H 0.75933475 0.00000000 -0.47682817 H -0.75933475 0.00000000 -0.47682817 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -198,14 +198,14 @@ * Weigend Coulomb Fitting on all atoms - + NWChem DFT Module ----------------- - - - B3LYP/6-31G* H2O - - + + + BLYP/6-31G* H2O + + Basis "ao basis" -> "ao basis" (cartesian) ----- O (Oxygen) @@ -218,21 +218,21 @@ 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -240,9 +240,9 @@ 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -266,38 +266,38 @@ 1 S 5.78366425E+01 3.608024 1 S 2.43864983E+01 2.373787 1 S 1.06622662E+01 0.048941 - + 2 S 4.80704370E+00 1.000000 - + 3 S 2.22107700E+00 1.000000 - + 4 S 1.04477950E+00 1.000000 - + 5 S 4.96842500E-01 1.000000 - + 6 S 2.37138400E-01 1.000000 - + 7 P 6.42613382E+01 -0.012666 7 P 1.63006076E+01 -0.037874 - + 8 P 4.35505420E+00 1.000000 - + 9 P 1.20195540E+00 1.000000 - + 10 P 3.35419600E-01 1.000000 - + 11 D 9.21466110E+00 -0.059791 11 D 2.84352510E+00 -0.084672 - + 12 D 9.95575900E-01 1.000000 - + 13 D 3.64944100E-01 1.000000 - + 14 F 2.64201150E+00 1.000000 14 F 7.34561300E-01 1.000000 - + 15 G 1.39310000E+00 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -305,16 +305,16 @@ 1 S 1.56752927E+01 0.018689 1 S 3.60635780E+00 0.063167 1 S 1.20800160E+00 0.120461 - + 2 S 4.72679400E-01 1.000000 - + 3 S 2.01810000E-01 1.000000 - + 4 P 2.02813650E+00 1.000000 4 P 5.35873000E-01 1.000000 - + 5 D 2.21651240E+00 1.000000 - + Summary of "cd basis" -> "cd basis" (spherical) @@ -337,14 +337,14 @@ Symmetry analysis of basis -------------------------- - + a1 10 a2 1 b1 5 b2 3 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -365,12 +365,12 @@ Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1988 Exchange Functional 1.000 Lee-Yang-Parr Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -383,7 +383,7 @@ Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -398,7 +398,7 @@ dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -407,12 +407,12 @@ XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.75081731 - + Non-variational initial energy ------------------------------ @@ -421,109 +421,110 @@ 2-e energy = 36.589689 HOMO = -0.467882 LUMO = 0.112436 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - - Time after variat. SCF: 0.1 - + + WARNING: movecs_in_org=atomic not equal to movecs_in=./ritddft_h2o.movecs + Time after variat. SCF: 0.2 + 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 25631. This is reduced with Schwarz screening to: 21087. - Incore requires a per proc buffer size of: 16544. + Incore requires a per proc buffer size of: 21088. Minimum dble words available (all nodes) is: 52419548 - This is reduced (for later use) to: 52231435 - proc 0 Suggested buffer size is: 16544 - Max Suggested buffer size is: 16544 + This is reduced (for later use) to: 52228908 + proc 0 Suggested buffer size is: 21088 + Max Suggested buffer size is: 21088 no. integral batches is: 1000 - 0.017 MW buffer allocated for incore 3-center + 0.021 MW buffer allocated for incore 3-center 2e- integral storage on stack. Time prior to 1st pass: 0.2 - Grid_pts file = ./h2o.gridpts.0 + Grid_pts file = ./ritddft_h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 103909 + Max. records in memory = 23 Max. recs in file = 374791 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.06 26057828 - Stack Space remaining (MW): 26.20 26196572 + Heap Space remaining (MW): 25.92 25922644 + Stack Space remaining (MW): 26.19 26192028 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3481994584 -8.55D+01 5.57D-02 4.10D-01 0.2 - d= 0,ls=0.0,diis 2 -76.3151441696 3.31D-02 3.15D-02 7.82D-01 0.3 - d= 0,ls=0.0,diis 3 -76.3860643246 -7.09D-02 3.79D-03 2.54D-02 0.4 - d= 0,ls=0.0,diis 4 -76.3882627090 -2.20D-03 5.13D-04 2.45D-04 0.4 - d= 0,ls=0.0,diis 5 -76.3882876850 -2.50D-05 3.58D-05 3.61D-07 0.4 - d= 0,ls=0.0,diis 6 -76.3882877361 -5.11D-08 3.25D-06 1.06D-08 0.5 + d= 0,ls=0.0,diis 1 -76.3481994582 -8.55D+01 5.57D-02 4.10D-01 0.4 + d= 0,ls=0.0,diis 2 -76.3151441730 3.31D-02 3.15D-02 7.82D-01 0.4 + d= 0,ls=0.0,diis 3 -76.3860643239 -7.09D-02 3.79D-03 2.54D-02 0.5 + d= 0,ls=0.0,diis 4 -76.3882627091 -2.20D-03 5.13D-04 2.45D-04 0.5 + d= 0,ls=0.0,diis 5 -76.3882876851 -2.50D-05 3.58D-05 3.61D-07 0.6 + d= 0,ls=0.0,diis 6 -76.3882877361 -5.11D-08 3.25D-06 1.06D-08 0.6 - Total DFT energy = -76.388287736057 - One electron energy = -122.976410286073 - Coulomb energy = 46.792865278795 - Exchange-Corr. energy = -9.324184111330 + Total DFT energy = -76.388287736147 + One electron energy = -122.976410282320 + Coulomb energy = 46.792865274559 + Exchange-Corr. energy = -9.324184110938 Nuclear repulsion energy = 9.119441382552 - Numeric. integr. density = 10.000001114371 + Numeric. integr. density = 10.000001114461 + + Total iterative time = 0.4s - Total iterative time = 0.3s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.878374D+01 Symmetry=a1 - MO Center= -1.1D-13, -1.7D-15, 1.2D-01, r^2= 1.5D-02 + MO Center= 5.4D-15, 2.4D-15, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992563 1 O s 2 0.027253 1 O s - + Vector 2 Occ=2.000000D+00 E=-9.008774D-01 Symmetry=a1 - MO Center= -1.8D-10, -1.2D-12, -9.9D-02, r^2= 5.0D-01 + MO Center= -4.1D-11, -1.2D-12, -9.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466992 1 O s 6 0.435159 1 O s 1 -0.208835 1 O s 16 0.143516 2 H s 18 0.143516 3 H s 5 -0.139164 1 O pz 9 -0.062392 1 O pz - + Vector 3 Occ=2.000000D+00 E=-4.584791D-01 Symmetry=b1 - MO Center= 1.3D-10, -2.0D-13, -1.1D-01, r^2= 7.9D-01 + MO Center= 8.4D-11, -2.4D-13, -1.1D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.519813 1 O px 7 0.256367 1 O px 16 0.240621 2 H s 18 -0.240621 3 H s 17 0.151405 2 H s 19 -0.151405 3 H s 12 -0.066515 1 O dxz - + Vector 4 Occ=2.000000D+00 E=-3.081121D-01 Symmetry=a1 - MO Center= -7.3D-11, -1.1D-12, 2.1D-01, r^2= 7.0D-01 + MO Center= 9.4D-12, -7.0D-13, 2.1D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.550018 1 O pz 6 0.441317 1 O s @@ -531,16 +532,16 @@ 16 -0.143969 2 H s 18 -0.143969 3 H s 17 -0.123648 2 H s 19 -0.123648 3 H s 1 -0.092849 1 O s 15 -0.054623 1 O dzz - + Vector 5 Occ=2.000000D+00 E=-2.250569D-01 Symmetry=b2 - MO Center= -1.9D-11, 1.8D-12, 9.8D-02, r^2= 5.9D-01 + MO Center= 2.2D-12, 1.9D-12, 9.8D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645196 1 O py 8 0.505363 1 O py 14 -0.061977 1 O dyz - + Vector 6 Occ=0.000000D+00 E= 3.643892D-02 Symmetry=a1 - MO Center= -1.0D-09, -5.7D-13, -6.1D-01, r^2= 2.4D+00 + MO Center= 1.7D-10, -1.9D-13, -6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.237453 1 O s 17 -0.957010 2 H s @@ -548,27 +549,27 @@ 5 -0.295880 1 O pz 2 0.131674 1 O s 16 -0.105421 2 H s 18 -0.105421 3 H s 1 -0.100973 1 O s 13 -0.056974 1 O dyy - + Vector 7 Occ=0.000000D+00 E= 1.199179D-01 Symmetry=b1 - MO Center= 1.1D-09, -3.7D-14, -5.5D-01, r^2= 2.4D+00 + MO Center= -2.4D-10, -1.7D-14, -5.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.258723 2 H s 19 -1.258723 3 H s 7 -0.742295 1 O px 3 -0.434073 1 O px 16 0.119053 2 H s 18 -0.119053 3 H s 12 0.031772 1 O dxz - + Vector 8 Occ=0.000000D+00 E= 7.252432D-01 Symmetry=b1 - MO Center= -1.0D-09, -4.2D-14, -1.7D-01, r^2= 1.6D+00 + MO Center= 4.7D-10, 1.6D-13, -1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.840631 2 H s 18 -0.840631 3 H s 17 -0.689314 2 H s 19 0.689314 3 H s 7 -0.389875 1 O px 12 -0.335980 1 O dxz 3 -0.190333 1 O px - + Vector 9 Occ=0.000000D+00 E= 8.016614D-01 Symmetry=a1 - MO Center= 9.4D-10, 3.2D-13, -1.6D-01, r^2= 1.3D+00 + MO Center= -4.0D-10, -2.6D-12, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741921 1 O pz 16 0.678755 2 H s @@ -576,16 +577,16 @@ 19 -0.550336 3 H s 9 -0.451663 1 O pz 10 0.152292 1 O dxx 6 0.107095 1 O s 2 -0.101101 1 O s 13 -0.100058 1 O dyy - + Vector 10 Occ=0.000000D+00 E= 8.355048D-01 Symmetry=b2 - MO Center= -1.3D-12, -1.0D-11, 1.2D-01, r^2= 1.1D+00 + MO Center= -2.1D-14, 1.1D-12, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.038940 1 O py 4 0.959019 1 O py 14 0.028927 1 O dyz - + Vector 11 Occ=0.000000D+00 E= 8.481630D-01 Symmetry=a1 - MO Center= -2.1D-10, 8.5D-12, 2.6D-01, r^2= 1.5D+00 + MO Center= 6.5D-12, 5.8D-13, 2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.328606 1 O s 9 0.827080 1 O pz @@ -593,17 +594,17 @@ 16 0.519331 2 H s 18 0.519331 3 H s 17 -0.391407 2 H s 19 -0.391407 3 H s 13 -0.320835 1 O dyy 15 -0.263202 1 O dzz - + Vector 12 Occ=0.000000D+00 E= 1.005367D+00 Symmetry=b1 - MO Center= 2.9D-10, -1.4D-22, 1.1D-01, r^2= 1.5D+00 + MO Center= -4.7D-11, -1.5D-23, 1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.653027 1 O px 3 -0.976215 1 O px 17 -0.937817 2 H s 19 0.937817 3 H s 12 0.036368 1 O dxz - + Vector 13 Occ=0.000000D+00 E= 1.147605D+00 Symmetry=a1 - MO Center= -3.5D-12, 1.9D-12, -3.6D-01, r^2= 1.4D+00 + MO Center= 7.2D-12, 9.4D-13, -3.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.621801 1 O s 2 -1.473352 1 O s @@ -611,9 +612,9 @@ 19 -0.782275 3 H s 10 -0.657813 1 O dxx 15 -0.388927 1 O dzz 5 0.377448 1 O pz 16 -0.349651 2 H s 18 -0.349651 3 H s - + Vector 14 Occ=0.000000D+00 E= 1.670951D+00 Symmetry=a1 - MO Center= 1.0D-11, 6.6D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -1.4D-12, -3.7D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007441 1 O dzz 10 -0.594433 1 O dxx @@ -621,21 +622,21 @@ 9 0.147825 1 O pz 2 0.094078 1 O s 16 0.084183 2 H s 18 0.084183 3 H s 17 0.044669 2 H s 19 0.044669 3 H s - + Vector 15 Occ=0.000000D+00 E= 1.688126D+00 Symmetry=a2 - MO Center= 1.9D-11, 2.3D-13, 1.2D-01, r^2= 6.1D-01 + MO Center= -2.9D-12, -1.4D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + Vector 16 Occ=0.000000D+00 E= 1.722208D+00 Symmetry=b2 - MO Center= 8.0D-13, 1.8D-13, 1.4D-01, r^2= 6.1D-01 + MO Center= 7.6D-13, 7.8D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730700 1 O dyz 8 0.035462 1 O py - + Vector 17 Occ=0.000000D+00 E= 2.217443D+00 Symmetry=a1 - MO Center= 2.3D-11, 2.1D-13, 3.2D-03, r^2= 8.3D-01 + MO Center= -1.3D-11, 1.6D-13, 3.2D-03, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.551053 1 O s 13 -1.130940 1 O dyy @@ -643,18 +644,18 @@ 9 -0.744046 1 O pz 10 0.740561 1 O dxx 2 -0.520281 1 O s 17 -0.145808 2 H s 19 -0.145808 3 H s 15 0.072180 1 O dzz - + Vector 18 Occ=0.000000D+00 E= 2.510041D+00 Symmetry=b1 - MO Center= 1.5D-11, 5.1D-14, 6.5D-02, r^2= 8.6D-01 + MO Center= -8.3D-12, 1.1D-13, 6.5D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.210722 1 O dxz 16 0.928341 2 H s 18 -0.928341 3 H s 7 -0.852386 1 O px 17 -0.046642 2 H s 19 0.046642 3 H s 3 0.035186 1 O px - + Vector 19 Occ=0.000000D+00 E= 3.464582D+00 Symmetry=a1 - MO Center= 4.3D-13, -4.9D-14, 1.2D-01, r^2= 1.0D+00 + MO Center= 1.9D-12, 1.1D-13, 1.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.720772 1 O s 13 -1.583571 1 O dyy @@ -662,7 +663,7 @@ 17 -0.562055 2 H s 19 -0.562055 3 H s 1 -0.468722 1 O s 9 -0.337175 1 O pz 2 0.272631 1 O s 5 0.117606 1 O pz - + center of mass -------------- @@ -673,32 +674,32 @@ 2.270969023714 0.000000000000 0.000000000000 0.000000000000 6.421267634361 0.000000000000 0.000000000000 0.000000000000 4.150298610647 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.795438 -0.397719 -0.397719 0.000000 - + 2 2 0 0 -3.247208 -3.682641 -3.682641 4.118075 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -5.350722 -2.675361 -2.675361 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -4.478893 -3.254366 -3.254366 2.029839 - + NWChem TDDFT Module ------------------- - - - B3LYP/6-31G* H2O - - + + + BLYP/6-31G* H2O + + General Information ------------------- No. of orbitals : 38 @@ -713,12 +714,12 @@ Use of symmetry is : off Symmetry adaption is : on Schwarz screening : 0.10D-07 - + XC Information -------------- Becke 1988 Exchange Functional 1.00 Lee-Yang-Parr Correlation Functional 1.00 - + TDDFT Information ----------------- Calculation type : TDDFT @@ -734,16 +735,16 @@ Symmetry restriction : off Algorithm : Optimal Davidson threshold : 0.10D-03 - + Memory Information ------------------ - Available GA space size is 104857239 doubles + Available GA space size is 52428439 doubles Available MA space size is 52419700 doubles Length of a trial vector is 70 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 2302004 doubles Estimated peak MA usage is 282000 doubles - + 20 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -775,40 +776,42 @@ Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 20 0 0.66E+00 0.10+100 0.4 - 2 40 2 0.64E-01 0.20E+00 0.5 - 3 70 20 0.12E-08 0.82E-02 0.7 + 1 20 0 0.66E+00 0.10+100 1.3 + 2 40 2 0.64E-01 0.20E+00 1.3 + 3 70 20 0.12E-08 0.82E-02 1.9 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a1 -76.388287736057 a.u. - + + Ground state a1 -76.388287736147 a.u. + ---------------------------------------------------------------------------- - Root 1 singlet a1 0.273881421 a.u. 7.4527 eV + Root 1 singlet b2 0.273881421 a.u. 7.4527 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.26491 Z 0.00000 + Transition Moments X 0.00000 Y -0.26491 Z -0.00000 Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY -0.00000 YZ 0.06048 ZZ -0.00000 + Transition Moments YY 0.00000 YZ 0.06048 ZZ -0.00000 Dipole Oscillator Strength 0.0128137036 Electric Quadrupole 0.0000000004 Magnetic Dipole 0.0000001323 Total Oscillator Strength 0.0128138362 - + Occ. 5 b2 --- Virt. 6 a1 -1.00003 X + b2 ---------------------------------------------------------------------------- - Root 2 singlet b2 0.350385000 a.u. 9.5345 eV + Root 2 singlet a2 0.350385000 a.u. 9.5345 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY -0.22711 XZ 0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Transition Moments X 0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.22711 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000118 Magnetic Dipole 0.0000003524 Total Oscillator Strength 0.0000003643 - - Occ. 5 b2 --- Virt. 7 b1 0.99999 X + + Occ. 5 b2 --- Virt. 7 b1 -0.99999 X + b2 ---------------------------------------------------------------------------- - Root 3 singlet b2 0.366655722 a.u. 9.9772 eV + Root 3 singlet a1 0.366655722 a.u. 9.9772 eV ---------------------------------------------------------------------------- Transition Moments X -0.00000 Y 0.00000 Z -0.60853 Transition Moments XX 0.66122 XY -0.00000 XZ 0.00000 @@ -817,46 +820,49 @@ Electric Quadrupole 0.0000000211 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0905161616 - + Occ. 3 b1 --- Virt. 7 b1 0.11959 X Occ. 4 a1 --- Virt. 6 a1 -0.99242 X + b2 ---------------------------------------------------------------------------- - Root 4 singlet b2 0.449805749 a.u. 12.2398 eV + Root 4 singlet b1 0.449805749 a.u. 12.2398 eV ---------------------------------------------------------------------------- - Transition Moments X 0.48729 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ -0.59345 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Transition Moments X 0.48729 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.59345 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0712033691 Electric Quadrupole 0.0000001707 Magnetic Dipole 0.0000005931 - Total Oscillator Strength 0.0712041329 - + Total Oscillator Strength 0.0712041328 + Occ. 3 b1 --- Virt. 6 a1 -0.19562 X Occ. 4 a1 --- Virt. 7 b1 0.97926 X + b2 ---------------------------------------------------------------------------- - Root 5 singlet b2 0.523990295 a.u. 14.2585 eV + Root 5 singlet b1 0.523990296 a.u. 14.2585 eV ---------------------------------------------------------------------------- - Transition Moments X -1.04904 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.95625 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Transition Moments X 1.04904 Y 0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.95625 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.3844297456 Electric Quadrupole 0.0000007006 Magnetic Dipole 0.0000000318 Total Oscillator Strength 0.3844304780 - - Occ. 3 b1 --- Virt. 6 a1 -0.97946 X - Occ. 4 a1 --- Virt. 7 b1 -0.19411 X + + Occ. 3 b1 --- Virt. 6 a1 0.97946 X + Occ. 4 a1 --- Virt. 7 b1 0.19411 X + b2 ---------------------------------------------------------------------------- - Root 6 singlet b2 0.641497904 a.u. 17.4561 eV + Root 6 singlet a1 0.641497904 a.u. 17.4561 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z -0.68368 Transition Moments XX 1.88345 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.08181 YZ -0.00000 ZZ 0.58686 + Transition Moments YY 0.08181 YZ 0.00000 ZZ 0.58686 Dipole Oscillator Strength 0.1998964304 Electric Quadrupole 0.0000012142 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.1998976446 - + Occ. 2 a1 --- Virt. 6 a1 -0.10741 X Occ. 3 b1 --- Virt. 7 b1 -0.97573 X Occ. 3 b1 --- Virt. 7 b1 0.05047 Y @@ -865,163 +871,174 @@ Occ. 4 a1 --- Virt. 9 a1 -0.07697 X Occ. 4 a1 --- Virt. 11 a1 0.06023 X Occ. 5 b2 --- Virt. 10 b2 -0.12211 X + b2 ---------------------------------------------------------------------------- - Root 7 singlet b2 0.951937544 a.u. 25.9035 eV + Root 7 singlet a2 0.951937544 a.u. 25.9035 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.48888 XZ -0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 + Transition Moments XX -0.00000 XY 0.48888 XZ -0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000010979 Magnetic Dipole 0.0000007478 Total Oscillator Strength 0.0000018457 - - Occ. 5 b2 --- Virt. 8 b1 -0.99994 X + + Occ. 5 b2 --- Virt. 8 b1 0.99994 X + b2 ---------------------------------------------------------------------------- - Root 8 singlet b2 0.975222014 a.u. 26.5372 eV + Root 8 singlet a1 0.975222014 a.u. 26.5372 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.24857 - Transition Moments XX 0.88163 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.18452 YZ 0.00000 ZZ 0.48685 + Transition Moments X 0.00000 Y 0.00000 Z 0.24857 + Transition Moments XX -0.88163 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.18452 YZ 0.00000 ZZ -0.48685 Dipole Oscillator Strength 0.0401718579 Electric Quadrupole 0.0000014350 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0401732929 - - Occ. 2 a1 --- Virt. 6 a1 0.95263 X - Occ. 3 b1 --- Virt. 7 b1 -0.06155 X - Occ. 4 a1 --- Virt. 9 a1 -0.08822 X - Occ. 5 b2 --- Virt. 10 b2 -0.27451 X + + Occ. 2 a1 --- Virt. 6 a1 -0.95263 X + Occ. 3 b1 --- Virt. 7 b1 0.06155 X + Occ. 4 a1 --- Virt. 9 a1 0.08822 X + Occ. 5 b2 --- Virt. 10 b2 0.27451 X + b2 ---------------------------------------------------------------------------- Root 9 singlet b2 1.041191099 a.u. 28.3323 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.41057 Z 0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -0.34589 ZZ -0.00000 - Dipole Oscillator Strength 0.1170101340 + Transition Moments X 0.00000 Y 0.41057 Z 0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.34589 ZZ 0.00000 + Dipole Oscillator Strength 0.1170101339 Electric Quadrupole 0.0000007191 Magnetic Dipole 0.0000003735 Total Oscillator Strength 0.1170112266 - - Occ. 5 b2 --- Virt. 9 a1 -0.96228 X - Occ. 5 b2 --- Virt. 11 a1 0.26546 X + + Occ. 5 b2 --- Virt. 9 a1 0.96228 X + Occ. 5 b2 --- Virt. 11 a1 -0.26546 X + b2 ---------------------------------------------------------------------------- - Root 10 singlet b2 1.043122816 a.u. 28.3848 eV + Root 10 singlet b1 1.043122816 a.u. 28.3848 eV ---------------------------------------------------------------------------- - Transition Moments X 0.41568 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.41345 - Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.1201595379 + Transition Moments X -0.41568 Y 0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.41345 + Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.1201595380 Electric Quadrupole 0.0000010332 Magnetic Dipole 0.0000012374 - Total Oscillator Strength 0.1201618085 - - Occ. 2 a1 --- Virt. 7 b1 -0.88952 X - Occ. 3 b1 --- Virt. 9 a1 0.07560 X - Occ. 3 b1 --- Virt. 11 a1 0.05716 X - Occ. 4 a1 --- Virt. 8 b1 0.44384 X + Total Oscillator Strength 0.1201618086 + + Occ. 2 a1 --- Virt. 7 b1 0.88952 X + Occ. 3 b1 --- Virt. 9 a1 -0.07560 X + Occ. 3 b1 --- Virt. 11 a1 -0.05716 X + Occ. 4 a1 --- Virt. 8 b1 -0.44384 X + b2 ---------------------------------------------------------------------------- - Root 11 singlet b2 1.086705534 a.u. 29.5708 eV + Root 11 singlet b1 1.086705534 a.u. 29.5708 eV ---------------------------------------------------------------------------- - Transition Moments X 0.26748 Y -0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.61044 - Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0518341066 + Transition Moments X 0.26748 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.61044 + Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0518341065 Electric Quadrupole 0.0000025465 Magnetic Dipole 0.0000016783 - Total Oscillator Strength 0.0518383314 - + Total Oscillator Strength 0.0518383313 + Occ. 2 a1 --- Virt. 7 b1 0.44914 X Occ. 3 b1 --- Virt. 9 a1 0.16831 X Occ. 3 b1 --- Virt. 11 a1 0.05685 X Occ. 3 b1 --- Virt. 13 a1 -0.05341 X Occ. 4 a1 --- Virt. 8 b1 0.86873 X Occ. 5 b2 --- Virt. 15 a2 0.07542 X + b2 ---------------------------------------------------------------------------- Root 12 singlet b2 1.093012192 a.u. 29.7424 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.08188 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments X -0.00000 Y 0.08188 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 Transition Moments YY 0.00000 YZ -0.39322 ZZ -0.00000 Dipole Oscillator Strength 0.0048854940 Electric Quadrupole 0.0000010752 Magnetic Dipole 0.0000003571 Total Oscillator Strength 0.0048869263 - + Occ. 4 a1 --- Virt. 10 b2 0.18230 X Occ. 5 b2 --- Virt. 9 a1 0.25436 X Occ. 5 b2 --- Virt. 11 a1 0.94738 X + b2 ---------------------------------------------------------------------------- - Root 13 singlet b2 1.099483256 a.u. 29.9185 eV + Root 13 singlet a1 1.099483256 a.u. 29.9185 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.21682 - Transition Moments XX 0.11801 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.92422 YZ 0.00000 ZZ -0.26205 - Dipole Oscillator Strength 0.0344596293 + Transition Moments X -0.00000 Y -0.00000 Z 0.21682 + Transition Moments XX -0.11801 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.92422 YZ -0.00000 ZZ 0.26205 + Dipole Oscillator Strength 0.0344596294 Electric Quadrupole 0.0000025971 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0344622265 - - Occ. 2 a1 --- Virt. 6 a1 0.11944 X - Occ. 3 b1 --- Virt. 8 b1 -0.07346 X - Occ. 4 a1 --- Virt. 9 a1 -0.69646 X - Occ. 4 a1 --- Virt. 11 a1 0.20765 X - Occ. 5 b2 --- Virt. 10 b2 0.66957 X + + Occ. 2 a1 --- Virt. 6 a1 -0.11944 X + Occ. 3 b1 --- Virt. 8 b1 0.07346 X + Occ. 4 a1 --- Virt. 9 a1 0.69646 X + Occ. 4 a1 --- Virt. 11 a1 -0.20765 X + Occ. 5 b2 --- Virt. 10 b2 -0.66957 X + b2 ---------------------------------------------------------------------------- - Root 14 singlet b2 1.147215215 a.u. 31.2173 eV + Root 14 singlet a1 1.147215215 a.u. 31.2173 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.08694 - Transition Moments XX -0.39245 XY 0.00000 XZ -0.00000 - Transition Moments YY -0.34196 YZ 0.00000 ZZ 0.69461 + Transition Moments X -0.00000 Y 0.00000 Z -0.08694 + Transition Moments XX 0.39245 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.34196 YZ 0.00000 ZZ -0.69461 Dipole Oscillator Strength 0.0057813550 Electric Quadrupole 0.0000030268 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0057843818 - - Occ. 2 a1 --- Virt. 6 a1 -0.13805 X - Occ. 2 a1 --- Virt. 9 a1 -0.05075 X - Occ. 3 b1 --- Virt. 8 b1 -0.19445 X - Occ. 3 b1 --- Virt. 12 b1 -0.08430 X - Occ. 4 a1 --- Virt. 9 a1 -0.54562 X - Occ. 4 a1 --- Virt. 11 a1 -0.72409 X - Occ. 5 b2 --- Virt. 10 b2 -0.33004 X + + Occ. 2 a1 --- Virt. 6 a1 0.13805 X + Occ. 2 a1 --- Virt. 9 a1 0.05075 X + Occ. 3 b1 --- Virt. 8 b1 0.19445 X + Occ. 3 b1 --- Virt. 12 b1 0.08430 X + Occ. 4 a1 --- Virt. 9 a1 0.54562 X + Occ. 4 a1 --- Virt. 11 a1 0.72409 X + Occ. 5 b2 --- Virt. 10 b2 0.33004 X + b2 ---------------------------------------------------------------------------- Root 15 singlet b2 1.151826104 a.u. 31.3428 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.02380 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.68294 ZZ -0.00000 + Transition Moments X -0.00000 Y 0.02380 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.68294 ZZ 0.00000 Dipole Oscillator Strength 0.0004349301 Electric Quadrupole 0.0000037954 Magnetic Dipole 0.0000001160 Total Oscillator Strength 0.0004388415 - + Occ. 4 a1 --- Virt. 10 b2 0.98249 X Occ. 5 b2 --- Virt. 9 a1 -0.06545 X Occ. 5 b2 --- Virt. 11 a1 -0.16856 X + b2 ---------------------------------------------------------------------------- - Root 16 singlet b2 1.228406879 a.u. 33.4267 eV + Root 16 singlet a2 1.228406879 a.u. 33.4267 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY 0.41782 XZ 0.00000 + Transition Moments X -0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY -0.41782 XZ -0.00000 Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000017232 Magnetic Dipole 0.0000000035 Total Oscillator Strength 0.0000017267 - - Occ. 5 b2 --- Virt. 12 b1 -0.99998 X + + Occ. 5 b2 --- Virt. 12 b1 0.99998 X + b2 ---------------------------------------------------------------------------- - Root 17 singlet b2 1.256380699 a.u. 34.1879 eV + Root 17 singlet a1 1.256380699 a.u. 34.1879 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.51183 + Transition Moments X 0.00000 Y -0.00000 Z -0.51183 Transition Moments XX -0.69894 XY -0.00000 XZ 0.00000 Transition Moments YY -0.76659 YZ 0.00000 ZZ -0.60957 - Dipole Oscillator Strength 0.2194211954 + Dipole Oscillator Strength 0.2194211956 Electric Quadrupole 0.0000000655 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.2194212609 - + Total Oscillator Strength 0.2194212611 + Occ. 2 a1 --- Virt. 6 a1 -0.06124 X Occ. 3 b1 --- Virt. 8 b1 -0.93698 X Occ. 3 b1 --- Virt. 12 b1 -0.05080 X @@ -1029,55 +1046,59 @@ Occ. 4 a1 --- Virt. 14 a1 -0.06972 X Occ. 5 b2 --- Virt. 10 b2 -0.12963 X Occ. 5 b2 --- Virt. 16 b2 -0.07186 X + b2 ---------------------------------------------------------------------------- - Root 18 singlet b2 1.287690109 a.u. 35.0398 eV + Root 18 singlet b1 1.287690109 a.u. 35.0398 eV ---------------------------------------------------------------------------- - Transition Moments X 0.03178 Y 0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ -0.51143 - Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Transition Moments X -0.03178 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.51143 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0008670243 Electric Quadrupole 0.0000029739 Magnetic Dipole 0.0000001637 Total Oscillator Strength 0.0008701619 - - Occ. 3 b1 --- Virt. 9 a1 -0.76747 X - Occ. 3 b1 --- Virt. 11 a1 0.62606 X - Occ. 4 a1 --- Virt. 8 b1 0.08980 X - Occ. 4 a1 --- Virt. 12 b1 -0.08496 X + + Occ. 3 b1 --- Virt. 9 a1 0.76747 X + Occ. 3 b1 --- Virt. 11 a1 -0.62606 X + Occ. 4 a1 --- Virt. 8 b1 -0.08980 X + Occ. 4 a1 --- Virt. 12 b1 0.08496 X + b2 ---------------------------------------------------------------------------- - Root 19 singlet b2 1.294609575 a.u. 35.2281 eV + Root 19 singlet a2 1.294609575 a.u. 35.2281 eV ---------------------------------------------------------------------------- Transition Moments X -0.00000 Y 0.00000 Z 0.00000 Transition Moments XX -0.00000 XY 0.60185 XZ 0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000041852 Magnetic Dipole 0.0000003993 Total Oscillator Strength 0.0000045846 - + Occ. 3 b1 --- Virt. 10 b2 0.99998 X + b2 ---------------------------------------------------------------------------- - Root 20 singlet b2 1.314357304 a.u. 35.7655 eV + Root 20 singlet b1 1.314357304 a.u. 35.7655 eV ---------------------------------------------------------------------------- - Transition Moments X 0.31569 Y -0.00000 Z 0.00000 + Transition Moments X 0.31569 Y 0.00000 Z 0.00000 Transition Moments XX -0.00000 XY -0.00000 XZ 0.23476 Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0873240238 + Dipole Oscillator Strength 0.0873240237 Electric Quadrupole 0.0000006664 Magnetic Dipole 0.0000003395 Total Oscillator Strength 0.0873250296 - + Occ. 3 b1 --- Virt. 9 a1 0.06963 X Occ. 4 a1 --- Virt. 12 b1 -0.99546 X - + b2 + Target root = 1 Target symmetry = none - Ground state energy = -76.388287736057 - Excitation energy = 0.273881420586 - Excited state energy = -76.114406315471 - - stored tddft:energy -76.1144063154705 - + Ground state energy = -76.388287736147 + Excitation energy = 0.273881420589 + Excited state energy = -76.114406315558 + + stored tddft:energy -76.114406315557773 + 20 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) @@ -1109,222 +1130,231 @@ Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 20 0 0.96E-01 0.10+100 0.4 - 2 40 0 0.29E-01 0.12E-01 0.5 - 3 70 20 0.12E-08 0.14E-01 0.6 + 1 20 0 0.96E-01 0.10+100 1.2 + 2 40 0 0.29E-01 0.12E-01 1.2 + 3 70 20 0.12E-08 0.14E-01 1.7 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a1 -76.388287736057 a.u. - + + Ground state a1 -76.388287736147 a.u. + ---------------------------------------------------------------------------- - Root 1 triplet a1 0.246728591 a.u. 6.7138 eV + Root 1 triplet b2 0.246728591 a.u. 6.7138 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - + Occ. 5 b2 --- Virt. 6 a1 1.00025 X + b2 ---------------------------------------------------------------------------- - Root 2 triplet b2 0.323669140 a.u. 8.8075 eV + Root 2 triplet a1 0.323669140 a.u. 8.8075 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 3 b1 --- Virt. 7 b1 0.06410 X - Occ. 4 a1 --- Virt. 6 a1 0.99787 X + + Occ. 3 b1 --- Virt. 7 b1 -0.06410 X + Occ. 4 a1 --- Virt. 6 a1 -0.99787 X + b2 ---------------------------------------------------------------------------- - Root 3 triplet b2 0.329933215 a.u. 8.9779 eV + Root 3 triplet a2 0.329933215 a.u. 8.9779 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - + Occ. 5 b2 --- Virt. 7 b1 -1.00001 X + b2 ---------------------------------------------------------------------------- - Root 4 triplet b2 0.400320320 a.u. 10.8933 eV + Root 4 triplet b1 0.400320320 a.u. 10.8933 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 3 b1 --- Virt. 6 a1 -0.22083 X - Occ. 4 a1 --- Virt. 7 b1 -0.97518 X + + Occ. 3 b1 --- Virt. 6 a1 0.22083 X + Occ. 4 a1 --- Virt. 7 b1 0.97518 X + b2 ---------------------------------------------------------------------------- - Root 5 triplet b2 0.470859487 a.u. 12.8127 eV + Root 5 triplet b1 0.470859487 a.u. 12.8127 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 3 b1 --- Virt. 6 a1 0.97459 X - Occ. 4 a1 --- Virt. 7 b1 -0.22096 X + + Occ. 3 b1 --- Virt. 6 a1 -0.97459 X + Occ. 4 a1 --- Virt. 7 b1 0.22096 X + b2 ---------------------------------------------------------------------------- - Root 6 triplet b2 0.533811479 a.u. 14.5258 eV + Root 6 triplet a1 0.533811479 a.u. 14.5258 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - + Occ. 3 b1 --- Virt. 7 b1 -0.99563 X Occ. 4 a1 --- Virt. 6 a1 0.06539 X + b2 ---------------------------------------------------------------------------- - Root 7 triplet b2 0.907467469 a.u. 24.6935 eV + Root 7 triplet a1 0.907467469 a.u. 24.6935 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - + Occ. 2 a1 --- Virt. 6 a1 -0.96855 X Occ. 3 b1 --- Virt. 7 b1 -0.05681 X Occ. 4 a1 --- Virt. 9 a1 -0.12442 X Occ. 5 b2 --- Virt. 10 b2 -0.19218 X + b2 ---------------------------------------------------------------------------- - Root 8 triplet b2 0.938310290 a.u. 25.5327 eV + Root 8 triplet a2 0.938310290 a.u. 25.5327 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 5 b2 --- Virt. 8 b1 0.99977 X + + Occ. 5 b2 --- Virt. 8 b1 -0.99977 X + b2 ---------------------------------------------------------------------------- - Root 9 triplet b2 0.979569353 a.u. 26.6554 eV + Root 9 triplet a1 0.979569353 a.u. 26.6554 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - + Occ. 2 a1 --- Virt. 6 a1 0.21094 X Occ. 4 a1 --- Virt. 9 a1 -0.12666 X Occ. 4 a1 --- Virt. 11 a1 0.15543 X Occ. 5 b2 --- Virt. 10 b2 -0.95646 X + b2 ---------------------------------------------------------------------------- - Root 10 triplet b2 0.992771109 a.u. 27.0147 eV + Root 10 triplet b1 0.992771109 a.u. 27.0147 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - + Occ. 2 a1 --- Virt. 7 b1 -0.16804 X Occ. 3 b1 --- Virt. 9 a1 -0.14723 X Occ. 3 b1 --- Virt. 11 a1 -0.06001 X Occ. 4 a1 --- Virt. 8 b1 0.97160 X + b2 ---------------------------------------------------------------------------- Root 11 triplet b2 0.995164229 a.u. 27.0798 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - + Occ. 4 a1 --- Virt. 10 b2 -0.17893 X Occ. 5 b2 --- Virt. 9 a1 -0.97134 X Occ. 5 b2 --- Virt. 11 a1 0.15640 X + b2 ---------------------------------------------------------------------------- - Root 12 triplet b2 0.996369453 a.u. 27.1126 eV + Root 12 triplet b1 0.996369453 a.u. 27.1126 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - + Occ. 2 a1 --- Virt. 7 b1 -0.98101 X Occ. 4 a1 --- Virt. 8 b1 -0.17923 X + b2 ---------------------------------------------------------------------------- Root 13 triplet b2 1.041165804 a.u. 28.3316 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 4 a1 --- Virt. 10 b2 0.25469 X - Occ. 5 b2 --- Virt. 9 a1 -0.19852 X - Occ. 5 b2 --- Virt. 11 a1 -0.94610 X + + Occ. 4 a1 --- Virt. 10 b2 -0.25469 X + Occ. 5 b2 --- Virt. 9 a1 0.19852 X + Occ. 5 b2 --- Virt. 11 a1 0.94610 X + b2 ---------------------------------------------------------------------------- - Root 14 triplet b2 1.046860900 a.u. 28.4865 eV + Root 14 triplet a1 1.046860900 a.u. 28.4865 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 2 a1 --- Virt. 6 a1 -0.10322 X - Occ. 3 b1 --- Virt. 8 b1 -0.30076 X - Occ. 4 a1 --- Virt. 9 a1 0.89553 X - Occ. 4 a1 --- Virt. 11 a1 -0.24188 X - Occ. 5 b2 --- Virt. 10 b2 -0.18546 X + + Occ. 2 a1 --- Virt. 6 a1 0.10322 X + Occ. 3 b1 --- Virt. 8 b1 0.30076 X + Occ. 4 a1 --- Virt. 9 a1 -0.89553 X + Occ. 4 a1 --- Virt. 11 a1 0.24188 X + Occ. 5 b2 --- Virt. 10 b2 0.18546 X + b2 ---------------------------------------------------------------------------- - Root 15 triplet b2 1.094418367 a.u. 29.7807 eV + Root 15 triplet a1 1.094418367 a.u. 29.7807 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 2 a1 --- Virt. 9 a1 0.05849 X - Occ. 3 b1 --- Virt. 8 b1 0.56477 X - Occ. 4 a1 --- Virt. 11 a1 -0.81299 X - Occ. 5 b2 --- Virt. 10 b2 -0.11019 X + + Occ. 2 a1 --- Virt. 9 a1 -0.05849 X + Occ. 3 b1 --- Virt. 8 b1 -0.56477 X + Occ. 4 a1 --- Virt. 11 a1 0.81299 X + Occ. 5 b2 --- Virt. 10 b2 0.11019 X + b2 ---------------------------------------------------------------------------- Root 16 triplet b2 1.123043926 a.u. 30.5596 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - + Occ. 4 a1 --- Virt. 10 b2 0.95041 X Occ. 5 b2 --- Virt. 9 a1 -0.12928 X Occ. 5 b2 --- Virt. 11 a1 0.28296 X + b2 ---------------------------------------------------------------------------- - Root 17 triplet b2 1.143419240 a.u. 31.1140 eV + Root 17 triplet a1 1.143419240 a.u. 31.1140 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 3 b1 --- Virt. 8 b1 -0.76210 X - Occ. 4 a1 --- Virt. 9 a1 -0.40134 X - Occ. 4 a1 --- Virt. 11 a1 -0.50461 X + + Occ. 3 b1 --- Virt. 8 b1 0.76210 X + Occ. 4 a1 --- Virt. 9 a1 0.40134 X + Occ. 4 a1 --- Virt. 11 a1 0.50461 X + b2 ---------------------------------------------------------------------------- - Root 18 triplet b2 1.192664191 a.u. 32.4541 eV + Root 18 triplet a2 1.192664190 a.u. 32.4541 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - + Occ. 3 b1 --- Virt. 10 b2 0.30149 X Occ. 5 b2 --- Virt. 12 b1 -0.95351 X + b2 ---------------------------------------------------------------------------- - Root 19 triplet b2 1.197619569 a.u. 32.5889 eV + Root 19 triplet b1 1.197619569 a.u. 32.5889 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 2 a1 --- Virt. 7 b1 -0.07603 X - Occ. 2 a1 --- Virt. 8 b1 0.07585 X - Occ. 3 b1 --- Virt. 9 a1 0.94048 X - Occ. 3 b1 --- Virt. 11 a1 0.20502 X - Occ. 4 a1 --- Virt. 8 b1 0.14825 X - Occ. 4 a1 --- Virt. 12 b1 -0.19777 X + + Occ. 2 a1 --- Virt. 7 b1 0.07603 X + Occ. 2 a1 --- Virt. 8 b1 -0.07585 X + Occ. 3 b1 --- Virt. 9 a1 -0.94048 X + Occ. 3 b1 --- Virt. 11 a1 -0.20502 X + Occ. 4 a1 --- Virt. 8 b1 -0.14825 X + Occ. 4 a1 --- Virt. 12 b1 0.19777 X + b2 ---------------------------------------------------------------------------- - Root 20 triplet b2 1.264548314 a.u. 34.4101 eV + Root 20 triplet b1 1.264548314 a.u. 34.4101 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - - Occ. 3 b1 --- Virt. 11 a1 -0.76430 X - Occ. 4 a1 --- Virt. 12 b1 -0.64106 X - + + Occ. 3 b1 --- Virt. 11 a1 0.76430 X + Occ. 4 a1 --- Virt. 12 b1 0.64106 X + b2 + Target root = 1 Target symmetry = none - Ground state energy = -76.388287736057 - Excitation energy = 0.246728591092 - Excited state energy = -76.141559144965 - - stored tddft:energy -76.1415591449646 + Ground state energy = -76.388287736147 + Excitation energy = 0.246728591099 + Excited state energy = -76.141559145047 + + stored tddft:energy -76.141559145047324 + + Task times cpu: 9.4s wall: 9.4s + - Task times cpu: 3.7s wall: 3.8s - - NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 1417 1417 1.99e+05 6.20e+04 6.36e+04 800 0 248 -number of processes/call 1.90e+01 2.61e+01 1.41e+00 0.00e+00 0.00e+00 -bytes total: 6.03e+07 1.48e+07 2.13e+07 1.52e+03 0.00e+00 1.98e+03 -bytes remote: 1.72e+06 7.40e+05 3.00e+05 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 7272928 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1333,18 +1363,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 27 61 + maximum number of blocks 27 62 current total bytes 0 0 - maximum total bytes 1252376 42292264 - maximum total K-bytes 1253 42293 - maximum total M-bytes 2 43 - - + maximum total bytes 2333808 42292264 + maximum total K-bytes 2334 42293 + maximum total M-bytes 3 43 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -1370,27 +1400,27 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 3.8s wall: 3.9s + Total times cpu: 9.4s wall: 9.4s From 732f4f8b05651e1f8c461ec56e822cad5506e1a4 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 12 Jul 2023 20:55:42 -0700 Subject: [PATCH 321/392] update --- QA/tests/dft_ncap/dft_ncap.out | 861 +++++++++++++++++---------------- 1 file changed, 434 insertions(+), 427 deletions(-) diff --git a/QA/tests/dft_ncap/dft_ncap.out b/QA/tests/dft_ncap/dft_ncap.out index 6a4f9bf82c..1862124d6e 100644 --- a/QA/tests/dft_ncap/dft_ncap.out +++ b/QA/tests/dft_ncap/dft_ncap.out @@ -1,9 +1,9 @@ - argument 1 = /Users/edo/nwchem/nwchem/QA/tests/dft_ncap/dft_ncap.nw + argument 1 = /data/edo/nwchem/nwchem-pol-tddft//QA/tests/dft_ncap/dft_ncap.nw - Northwest Computational Chemistry Package (NWChem) 7.0.1 + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- @@ -11,7 +11,7 @@ Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2020 + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -36,21 +36,21 @@ Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Tue Jun 29 16:39:52 2021 + hostname = durian + program = /data/edo/nwchem/nwchem-pol-tddft//bin/LINUX64/nwchem + date = Wed Jul 12 20:41:09 2023 - compiled = Tue_Jun_29_16:39:45_2021 - source = /Users/edo/nwchem/nwchem - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-2706-g6b694a93b3 + compiled = Wed_Jul_12_20:34:08_2023 + source = /data/edo/nwchem/nwchem-pol-tddft/ + nwchem branch = 7.2.0 + nwchem revision = a5a7cd1941 ga revision = 5.8.0 - use scalapack = F - input = /Users/edo/nwchem/nwchem/QA/tests/dft_ncap/dft_ncap.nw + use scalapack = T + input = /data/edo/nwchem/nwchem-pol-tddft//QA/tests/dft_ncap/dft_ncap.nw prefix = n2_ncap. data base = ./n2_ncap.db status = startup - nproc = 2 + nproc = 3 time left = -1s @@ -58,10 +58,10 @@ Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 26214400 doubles = 200.0 Mbytes + stack = 26214397 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -362,7 +362,7 @@ Symmetry fudging - !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated Numbering of irreducible representations: @@ -371,65 +371,54 @@ Orbital symmetries: - 1 ag 2 b1u 3 ag 4 b1u 5 b3u - 6 b2u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b3u 13 b2u 14 b2g 15 b3g + 1 ag 2 b1u 3 ag 4 b1u 5 b2u + 6 b3u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b2u 13 b3u 14 b2g 15 b3g 16 ag 17 b1u + WARNING: movecs_in_org=atomic not equal to movecs_in=./n2_ncap.movecs Time after variat. SCF: 0.2 Time prior to 1st pass: 0.2 + Integral file = ./n2_ncap.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 111274 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.515D+04 #integrals = 5.082D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + Grid_pts file = ./n2_ncap.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 506625431 + Max. records in memory = 11 Max. recs in file = 593420 !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.62 6616884 - Stack Space remaining (MW): 13.11 13106748 + Heap Space remaining (MW): 25.68 25683776 + Stack Space remaining (MW): 26.21 26213940 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -109.5528304380 -1.33D+02 1.28D-02 2.04D-01 0.6 + d= 0,ls=0.0,diis 1 -109.5528304429 -1.33D+02 1.28D-02 2.04D-01 1.0 !! scf_movecs_sym_adapt: 29 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.5642812218 -1.15D-02 3.99D-03 5.40D-02 0.8 - !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - Symmetry fudging - - !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -109.5704426076 -6.16D-03 1.45D-03 3.92D-03 1.1 - - !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -109.5709237179 -4.81D-04 1.52D-04 2.40D-06 1.4 - - !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 5 -109.5709240542 -3.36D-07 4.53D-05 3.79D-08 1.7 + d= 0,ls=0.0,diis 2 -109.5642812242 -1.15D-02 3.99D-03 5.40D-02 1.2 !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated @@ -437,18 +426,42 @@ !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - d= 0,ls=0.0,diis 6 -109.5709240623 -8.05D-09 1.75D-06 1.08D-09 1.9 + d= 0,ls=0.0,diis 3 -109.5704426079 -6.16D-03 1.45D-03 3.92D-03 1.3 + + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -109.5709237178 -4.81D-04 1.52D-04 2.40D-06 1.5 + + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -109.5709240542 -3.36D-07 4.53D-05 3.79D-08 1.6 + + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -109.5709240622 -8.05D-09 1.75D-06 1.08D-09 1.8 - Total DFT energy = -109.570924062265 - One electron energy = -194.430541409958 - Coulomb energy = 74.950742561787 - Exchange-Corr. energy = -13.716960694084 + Total DFT energy = -109.570924062248 + One electron energy = -194.430541405634 + Coulomb energy = 74.950742556747 + Exchange-Corr. energy = -13.716960693351 Nuclear repulsion energy = 23.625835479990 - Numeric. integr. density = 14.000000004864 + Numeric. integr. density = 14.000000004844 - Total iterative time = 1.7s + Total iterative time = 1.6s @@ -471,22 +484,22 @@ ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.412272D+01 Symmetry=ag - MO Center= -5.0D-34, 5.1D-34, 9.3D-18, r^2= 3.2D-01 + MO Center= -2.9D-33, -2.7D-33, -1.1D-16, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.711705 1 N s 42 0.711705 2 N s Vector 2 Occ=2.000000D+00 E=-1.412156D+01 Symmetry=b1u - MO Center= 1.1D-32, -1.2D-32, -4.3D-17, r^2= 3.2D-01 + MO Center= 5.8D-32, 5.9D-32, 5.5D-17, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.714540 1 N s 42 -0.714540 2 N s 12 -0.108534 1 N s 44 0.108534 2 N s - 13 -0.062230 1 N s 45 0.062230 2 N s + 13 -0.062229 1 N s 45 0.062229 2 N s 19 0.055395 1 N pz 51 0.055395 2 N pz Vector 3 Occ=2.000000D+00 E=-1.046484D+00 Symmetry=ag - MO Center= -7.9D-12, 8.5D-12, 2.2D-11, r^2= 4.3D-01 + MO Center= -4.1D-11, -4.2D-11, 1.2D-11, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.328526 1 N s 43 0.328526 2 N s @@ -495,7 +508,7 @@ 22 0.059179 1 N pz 54 -0.059179 2 N pz Vector 4 Occ=2.000000D+00 E=-4.991399D-01 Symmetry=b1u - MO Center= -6.9D-23, 7.1D-23, -1.8D-11, r^2= 1.3D+00 + MO Center= -5.5D-11, -5.6D-11, 2.2D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.617020 1 N s 44 -0.617020 2 N s @@ -505,7 +518,7 @@ 1 -0.117380 1 N s 33 0.117380 2 N s Vector 5 Occ=2.000000D+00 E=-4.275014D-01 Symmetry=b3u - MO Center= 7.7D-12, -1.8D-23, -1.8D-17, r^2= 8.8D-01 + MO Center= 4.1D-11, -2.1D-22, -4.3D-17, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.451544 1 N px 46 0.451544 2 N px @@ -513,7 +526,7 @@ 26 0.035351 1 N d 1 58 -0.035351 2 N d 1 Vector 6 Occ=2.000000D+00 E=-4.275014D-01 Symmetry=b2u - MO Center= 1.9D-23, -8.3D-12, 2.0D-17, r^2= 8.8D-01 + MO Center= -2.2D-22, 4.2D-11, -4.5D-17, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.451544 1 N py 47 0.451544 2 N py @@ -521,7 +534,7 @@ 24 -0.035351 1 N d -1 56 0.035351 2 N d -1 Vector 7 Occ=2.000000D+00 E=-3.776707D-01 Symmetry=ag - MO Center= 1.4D-12, -1.2D-12, 9.3D-12, r^2= 1.3D+00 + MO Center= 4.5D-12, 4.1D-12, -2.3D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.453407 1 N pz 48 -0.453407 2 N pz @@ -531,7 +544,7 @@ 13 0.072397 1 N s 45 0.072397 2 N s Vector 8 Occ=0.000000D+00 E=-7.002688D-02 Symmetry=b2g - MO Center= 2.6D-23, 3.6D-24, 4.4D-17, r^2= 1.4D+00 + MO Center= 5.7D-11, 3.1D-22, -2.4D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.504130 1 N px 46 -0.504130 2 N px @@ -540,7 +553,7 @@ 8 -0.048545 1 N d 1 40 -0.048545 2 N d 1 Vector 9 Occ=0.000000D+00 E=-7.002688D-02 Symmetry=b3g - MO Center= -2.9D-24, -2.5D-23, 7.6D-17, r^2= 1.4D+00 + MO Center= 3.2D-22, 5.8D-11, -1.4D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.504130 1 N py 47 -0.504130 2 N py @@ -548,28 +561,28 @@ 21 0.108213 1 N py 53 -0.108213 2 N py 6 0.048545 1 N d -1 38 0.048545 2 N d -1 - Vector 10 Occ=0.000000D+00 E= 1.961631D-02 Symmetry=b1u - MO Center= 1.3D-12, -1.4D-12, -8.9D-12, r^2= 4.9D+01 + Vector 10 Occ=0.000000D+00 E= 1.961630D-02 Symmetry=b1u + MO Center= 1.7D-21, 1.6D-21, -1.1D-11, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 75.454561 1 N s 33 -75.454561 2 N s - 13 15.799977 1 N s 45 -15.799977 2 N s - 4 -10.676700 1 N pz 36 -10.676700 2 N pz - 22 -5.281652 1 N pz 54 -5.281652 2 N pz + 1 75.454566 1 N s 33 -75.454566 2 N s + 13 15.799973 1 N s 45 -15.799973 2 N s + 4 -10.676701 1 N pz 36 -10.676701 2 N pz + 22 -5.281651 1 N pz 54 -5.281651 2 N pz 7 0.462802 1 N d 0 39 -0.462802 2 N d 0 - Vector 11 Occ=0.000000D+00 E= 5.156597D-02 Symmetry=ag - MO Center= -4.9D-26, -3.9D-24, 9.8D-13, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 5.156598D-02 Symmetry=ag + MO Center= -6.6D-21, -7.7D-21, 5.7D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.526579 1 N s 33 0.526579 2 N s 12 -0.241503 1 N s 44 -0.241503 2 N s - 4 -0.219125 1 N pz 36 0.219125 2 N pz + 4 -0.219126 1 N pz 36 0.219126 2 N pz 22 -0.141120 1 N pz 54 0.141120 2 N pz 11 -0.097210 1 N s 43 -0.097210 2 N s Vector 12 Occ=0.000000D+00 E= 7.912756D-02 Symmetry=b3u - MO Center= -1.3D-12, -6.6D-23, -5.1D-17, r^2= 1.6D+01 + MO Center= -7.1D-12, -2.6D-21, 3.4D-17, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.431087 1 N px 34 0.431087 2 N px @@ -578,7 +591,7 @@ 17 -0.039731 1 N px 49 -0.039731 2 N px Vector 13 Occ=0.000000D+00 E= 7.912756D-02 Symmetry=b2u - MO Center= 5.9D-23, 1.1D-12, -1.3D-17, r^2= 1.6D+01 + MO Center= -2.6D-21, -6.8D-12, -3.1D-17, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.431087 1 N py 35 0.431087 2 N py @@ -586,68 +599,58 @@ 15 -0.098685 1 N py 47 -0.098685 2 N py 18 -0.039731 1 N py 50 -0.039731 2 N py - Vector 14 Occ=0.000000D+00 E= 8.797426D-02 Symmetry=ag - MO Center= 9.1D-27, -2.2D-25, 5.8D-12, r^2= 3.0D+01 + Vector 14 Occ=0.000000D+00 E= 8.797430D-02 Symmetry=ag + MO Center= 7.6D-21, 7.6D-21, -5.1D-11, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.948126 1 N pz 36 -2.948126 2 N pz - 22 -0.522544 1 N pz 54 0.522544 2 N pz + 22 -0.522545 1 N pz 54 0.522545 2 N pz 1 0.360156 1 N s 33 0.360156 2 N s - 12 -0.207790 1 N s 44 -0.207790 2 N s + 12 -0.207791 1 N s 44 -0.207791 2 N s 13 0.178606 1 N s 45 0.178606 2 N s Vector 15 Occ=0.000000D+00 E= 9.487478D-02 Symmetry=b1u - MO Center= -9.4D-24, 8.9D-24, 1.2D-12, r^2= 1.2D+01 + MO Center= 5.8D-21, 5.7D-21, 4.5D-11, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 23.618813 1 N s 33 -23.618813 2 N s - 4 -3.141066 1 N pz 36 -3.141066 2 N pz + 1 23.618791 1 N s 33 -23.618791 2 N s + 4 -3.141063 1 N pz 36 -3.141063 2 N pz 12 -0.686147 1 N s 44 0.686147 2 N s 19 0.282523 1 N pz 51 0.282523 2 N pz 11 -0.092982 1 N s 43 0.092982 2 N s - Vector 16 Occ=0.000000D+00 E= 1.240739D-01 Symmetry=b3g - MO Center= 4.6D-24, 1.0D-12, 1.6D-15, r^2= 3.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 4.312424 1 N py 35 -4.312424 2 N py - 21 -2.372717 1 N py 53 2.372717 2 N py - 6 0.565724 1 N d -1 38 0.565724 2 N d -1 - 15 -0.068545 1 N py 47 0.068545 2 N py - 18 -0.065601 1 N py 50 0.065601 2 N py - - Vector 17 Occ=0.000000D+00 E= 1.240739D-01 Symmetry=b2g - MO Center= -9.2D-13, -4.2D-24, -3.3D-15, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E= 1.240739D-01 Symmetry=b2g + MO Center= -1.9D-13, -4.9D-22, 7.3D-16, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 4.312424 1 N px 34 -4.312424 2 N px - 20 -2.372717 1 N px 52 2.372717 2 N px + 20 -2.372718 1 N px 52 2.372718 2 N px 8 -0.565724 1 N d 1 40 -0.565724 2 N d 1 14 -0.068545 1 N px 46 0.068545 2 N px 17 -0.065601 1 N px 49 0.065601 2 N px - Vector 18 Occ=0.000000D+00 E= 1.620963D-01 Symmetry=ag - MO Center= -9.2D-26, -5.9D-25, 1.3D-12, r^2= 1.8D+01 + Vector 17 Occ=0.000000D+00 E= 1.240739D-01 Symmetry=b3g + MO Center= -5.0D-22, -2.0D-13, 3.1D-16, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.129177 1 N pz 54 -3.129177 2 N pz + 3 4.312424 1 N py 35 -4.312424 2 N py + 21 -2.372718 1 N py 53 2.372718 2 N py + 6 0.565724 1 N d -1 38 0.565724 2 N d -1 + 15 -0.068545 1 N py 47 0.068545 2 N py + 18 -0.065601 1 N py 50 0.065601 2 N py + + Vector 18 Occ=0.000000D+00 E= 1.620963D-01 Symmetry=ag + MO Center= 1.8D-11, 3.3D-11, -2.5D-09, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 3.129178 1 N pz 54 -3.129178 2 N pz 13 1.919387 1 N s 45 1.919387 2 N s 1 -1.243439 1 N s 33 -1.243439 2 N s 7 -0.746262 1 N d 0 39 -0.746262 2 N d 0 - 4 -0.208177 1 N pz 36 0.208177 2 N pz + 4 -0.208178 1 N pz 36 0.208178 2 N pz - Vector 19 Occ=0.000000D+00 E= 1.711047D-01 Symmetry=b2u - MO Center= 4.9D-23, 2.1D-12, 1.0D-16, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.851120 1 N py 53 0.851120 2 N py - 3 -0.617923 1 N py 35 -0.617923 2 N py - 6 0.187027 1 N d -1 38 -0.187027 2 N d -1 - 15 -0.152654 1 N py 47 -0.152654 2 N py - 18 -0.126356 1 N py 50 -0.126356 2 N py - - Vector 20 Occ=0.000000D+00 E= 1.711047D-01 Symmetry=b3u - MO Center= -1.9D-12, -4.5D-23, -2.1D-16, r^2= 1.7D+01 + Vector 19 Occ=0.000000D+00 E= 1.711047D-01 Symmetry=b3u + MO Center= -2.8D-11, -1.1D-21, 3.9D-16, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.851120 1 N px 52 0.851120 2 N px @@ -656,32 +659,42 @@ 14 -0.152654 1 N px 46 -0.152654 2 N px 17 -0.126356 1 N px 49 -0.126356 2 N px + Vector 20 Occ=0.000000D+00 E= 1.711047D-01 Symmetry=b2u + MO Center= -1.1D-21, -4.3D-11, -1.2D-15, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.851120 1 N py 53 0.851120 2 N py + 3 -0.617923 1 N py 35 -0.617923 2 N py + 6 0.187027 1 N d -1 38 -0.187027 2 N d -1 + 15 -0.152654 1 N py 47 -0.152654 2 N py + 18 -0.126356 1 N py 50 -0.126356 2 N py + Vector 21 Occ=0.000000D+00 E= 1.800789D-01 Symmetry=ag - MO Center= -2.5D-26, 4.1D-26, 9.0D-16, r^2= 1.1D+01 + MO Center= -4.0D-12, -3.9D-12, 7.6D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.682004 1 N pz 36 -1.682004 2 N pz - 22 -1.099053 1 N pz 54 1.099053 2 N pz + 22 -1.099052 1 N pz 54 1.099052 2 N pz 13 0.606027 1 N s 45 0.606027 2 N s 12 -0.381421 1 N s 44 -0.381421 2 N s 1 -0.216769 1 N s 33 -0.216769 2 N s Vector 22 Occ=0.000000D+00 E= 1.902583D-01 Symmetry=b1g - MO Center= 2.5D-11, -2.1D-11, 3.6D-10, r^2= 6.3D+00 + MO Center= 4.1D-11, 3.9D-11, -8.8D-10, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.503902 1 N d -2 37 0.503902 2 N d -2 23 0.031907 1 N d -2 55 0.031907 2 N d -2 Vector 23 Occ=0.000000D+00 E= 1.902592D-01 Symmetry=ag - MO Center= 5.4D-12, -2.8D-12, 3.4D-10, r^2= 6.3D+00 + MO Center= 2.5D-11, 2.2D-11, 1.3D-09, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.503901 1 N d 2 41 0.503901 2 N d 2 27 0.031907 1 N d 2 59 0.031907 2 N d 2 Vector 24 Occ=0.000000D+00 E= 1.972747D-01 Symmetry=b3g - MO Center= 1.2D-19, 3.2D-13, -4.0D-15, r^2= 1.8D+01 + MO Center= 5.5D-18, -1.5D-12, 5.3D-15, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 7.929322 1 N py 53 -7.929322 2 N py @@ -691,7 +704,7 @@ 29 0.203585 1 N d -1 61 0.203585 2 N d -1 Vector 25 Occ=0.000000D+00 E= 1.972747D-01 Symmetry=b2g - MO Center= -2.7D-13, -2.6D-19, 1.3D-15, r^2= 1.8D+01 + MO Center= -1.4D-12, 5.7D-18, -1.8D-15, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 7.929322 1 N px 52 -7.929322 2 N px @@ -701,51 +714,41 @@ 31 -0.203585 1 N d 1 63 -0.203585 2 N d 1 Vector 26 Occ=0.000000D+00 E= 2.418529D-01 Symmetry=b1u - MO Center= 3.1D-11, -8.9D-11, 2.7D-10, r^2= 2.0D+01 + MO Center= -3.7D-20, -3.0D-20, 3.1D-09, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 60.529449 1 N s 33 -60.529449 2 N s - 13 23.100418 1 N s 45 -23.100418 2 N s + 1 60.529442 1 N s 33 -60.529442 2 N s + 13 23.100417 1 N s 45 -23.100417 2 N s 22 -7.959496 1 N pz 54 -7.959496 2 N pz - 4 -7.428766 1 N pz 36 -7.428766 2 N pz - 12 1.840656 1 N s 44 -1.840656 2 N s + 4 -7.428765 1 N pz 36 -7.428765 2 N pz + 12 1.840657 1 N s 44 -1.840657 2 N s Vector 27 Occ=0.000000D+00 E= 2.991483D-01 Symmetry=b1u - MO Center= 1.8D-21, -3.2D-21, 3.2D-14, r^2= 9.7D+00 + MO Center= -2.2D-13, -4.1D-13, -1.4D-09, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 16.383498 1 N s 33 -16.383498 2 N s - 13 -6.429294 1 N s 45 6.429294 2 N s - 4 -2.220616 1 N pz 36 -2.220616 2 N pz - 12 -2.120148 1 N s 44 2.120148 2 N s + 1 16.383508 1 N s 33 -16.383508 2 N s + 13 -6.429290 1 N s 45 6.429290 2 N s + 4 -2.220617 1 N pz 36 -2.220617 2 N pz + 12 -2.120147 1 N s 44 2.120147 2 N s 19 1.781487 1 N pz 51 1.781487 2 N pz Vector 28 Occ=0.000000D+00 E= 3.003619D-01 Symmetry=au - MO Center= -2.5D-12, -1.8D-12, -3.5D-10, r^2= 8.6D+00 + MO Center= 2.6D-13, 2.9D-13, 8.9D-10, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.870564 1 N d -2 37 -1.870564 2 N d -2 28 -0.073478 1 N d -2 60 0.073478 2 N d -2 Vector 29 Occ=0.000000D+00 E= 3.003672D-01 Symmetry=b1u - MO Center= -1.0D-12, -4.0D-12, -3.2D-10, r^2= 8.6D+00 + MO Center= 1.4D-11, 1.7D-11, -1.2D-09, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.870557 1 N d 2 41 -1.870557 2 N d 2 32 -0.073469 1 N d 2 64 0.073469 2 N d 2 - Vector 30 Occ=0.000000D+00 E= 3.039314D-01 Symmetry=b3u - MO Center= -5.3D-12, 2.1D-11, -3.0D-16, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.338944 1 N d 1 40 -1.338944 2 N d 1 - 20 -0.194996 1 N px 52 -0.194996 2 N px - 17 -0.188603 1 N px 49 -0.188603 2 N px - 2 0.086911 1 N px 34 0.086911 2 N px - 14 -0.071093 1 N px 46 -0.071093 2 N px - - Vector 31 Occ=0.000000D+00 E= 3.039314D-01 Symmetry=b2u - MO Center= -2.5D-11, 2.5D-12, -1.3D-15, r^2= 8.1D+00 + Vector 30 Occ=0.000000D+00 E= 3.039314D-01 Symmetry=b2u + MO Center= -3.3D-11, -7.2D-12, 2.4D-15, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.338944 1 N d -1 38 -1.338944 2 N d -1 @@ -754,28 +757,38 @@ 3 -0.086911 1 N py 35 -0.086911 2 N py 15 0.071093 1 N py 47 0.071093 2 N py + Vector 31 Occ=0.000000D+00 E= 3.039314D-01 Symmetry=b3u + MO Center= -9.9D-12, -3.1D-11, 9.3D-16, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.338944 1 N d 1 40 -1.338944 2 N d 1 + 20 -0.194996 1 N px 52 -0.194996 2 N px + 17 -0.188603 1 N px 49 -0.188603 2 N px + 2 0.086911 1 N px 34 0.086911 2 N px + 14 -0.071093 1 N px 46 -0.071093 2 N px + Vector 32 Occ=0.000000D+00 E= 4.004662D-01 Symmetry=b1u - MO Center= -2.3D-12, 1.7D-12, -3.7D-10, r^2= 1.6D+01 + MO Center= -2.5D-12, -2.8D-12, 1.6D-07, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 77.046678 1 N s 45 -77.046678 2 N s - 1 69.533694 1 N s 33 -69.533694 2 N s + 1 69.533699 1 N s 33 -69.533699 2 N s 22 -21.977257 1 N pz 54 -21.977257 2 N pz 4 -8.267320 1 N pz 36 -8.267320 2 N pz 7 2.186440 1 N d 0 39 -2.186440 2 N d 0 Vector 33 Occ=0.000000D+00 E= 4.015449D-01 Symmetry=ag - MO Center= -1.6D-11, 9.5D-12, 8.1D-11, r^2= 1.1D+01 + MO Center= -6.8D-20, -4.0D-20, -1.6D-07, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 6.078534 1 N pz 54 -6.078534 2 N pz + 22 6.078532 1 N pz 54 -6.078535 2 N pz 7 -2.209862 1 N d 0 39 -2.209862 2 N d 0 - 12 1.822101 1 N s 44 1.822101 2 N s - 13 0.920118 1 N s 45 0.920118 2 N s - 1 -0.856562 1 N s 33 -0.856562 2 N s + 12 1.822102 1 N s 44 1.822101 2 N s + 13 0.920122 1 N s 45 0.920115 2 N s + 1 -0.856558 1 N s 33 -0.856565 2 N s Vector 34 Occ=0.000000D+00 E= 4.096335D-01 Symmetry=b2g - MO Center= -2.4D-11, -2.0D-12, 2.4D-16, r^2= 1.0D+01 + MO Center= -2.2D-12, -1.4D-13, 1.6D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 11.582706 1 N px 52 -11.582706 2 N px @@ -785,7 +798,7 @@ 14 0.240961 1 N px 46 -0.240961 2 N px Vector 35 Occ=0.000000D+00 E= 4.096335D-01 Symmetry=b3g - MO Center= 6.6D-12, 8.6D-11, -1.6D-14, r^2= 1.0D+01 + MO Center= -1.1D-13, -5.4D-12, -7.9D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 11.582706 1 N py 53 -11.582706 2 N py @@ -795,7 +808,7 @@ 15 0.240961 1 N py 47 -0.240961 2 N py Vector 36 Occ=0.000000D+00 E= 5.687729D-01 Symmetry=b1g - MO Center= -3.1D-12, 1.5D-12, 2.8D-11, r^2= 3.8D+00 + MO Center= 1.9D-11, 1.8D-11, -2.6D-10, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.689421 1 N d -2 60 0.689421 2 N d -2 @@ -803,7 +816,7 @@ 23 0.034854 1 N d -2 55 0.034854 2 N d -2 Vector 37 Occ=0.000000D+00 E= 5.687735D-01 Symmetry=ag - MO Center= -8.4D-12, 6.9D-12, 3.0D-11, r^2= 3.8D+00 + MO Center= 1.5D-12, 4.8D-13, -7.2D-11, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.689421 1 N d 2 64 0.689421 2 N d 2 @@ -811,7 +824,7 @@ 27 0.034854 1 N d 2 59 0.034854 2 N d 2 Vector 38 Occ=0.000000D+00 E= 5.851312D-01 Symmetry=ag - MO Center= -1.6D-11, 1.7D-11, 1.1D-10, r^2= 5.9D+00 + MO Center= -7.6D-13, -7.6D-13, -1.0D-09, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.965658 1 N d 0 62 0.965658 2 N d 0 @@ -821,27 +834,17 @@ 7 -0.542064 1 N d 0 39 -0.542064 2 N d 0 Vector 39 Occ=0.000000D+00 E= 6.036276D-01 Symmetry=b1u - MO Center= -1.3D-15, 2.8D-15, -8.5D-11, r^2= 4.7D+00 + MO Center= -1.7D-13, -1.7D-13, 7.7D-10, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 43.293654 1 N s 45 -43.293654 2 N s + 13 43.293653 1 N s 45 -43.293653 2 N s 1 34.573236 1 N s 33 -34.573236 2 N s 22 -11.986084 1 N pz 54 -11.986084 2 N pz - 4 -4.152826 1 N pz 36 -4.152826 2 N pz + 4 -4.152827 1 N pz 36 -4.152827 2 N pz 7 1.904179 1 N d 0 39 -1.904179 2 N d 0 - Vector 40 Occ=0.000000D+00 E= 6.769425D-01 Symmetry=b3u - MO Center= 2.3D-11, 1.2D-12, -4.2D-16, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 -0.754346 1 N d 1 63 0.754346 2 N d 1 - 17 0.720521 1 N px 49 0.720521 2 N px - 20 -0.553261 1 N px 52 -0.553261 2 N px - 8 0.477904 1 N d 1 40 -0.477904 2 N d 1 - 14 -0.245858 1 N px 46 -0.245858 2 N px - - Vector 41 Occ=0.000000D+00 E= 6.769425D-01 Symmetry=b2u - MO Center= 1.9D-12, -1.5D-11, 8.5D-17, r^2= 4.9D+00 + Vector 40 Occ=0.000000D+00 E= 6.769425D-01 Symmetry=b2u + MO Center= -2.1D-11, -6.0D-12, -1.2D-15, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.754346 1 N d -1 61 -0.754346 2 N d -1 @@ -850,32 +853,42 @@ 6 -0.477904 1 N d -1 38 0.477904 2 N d -1 15 -0.245858 1 N py 47 -0.245858 2 N py + Vector 41 Occ=0.000000D+00 E= 6.769425D-01 Symmetry=b3u + MO Center= -5.7D-12, -2.2D-11, 9.5D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.754346 1 N d 1 63 0.754346 2 N d 1 + 17 0.720521 1 N px 49 0.720521 2 N px + 20 -0.553261 1 N px 52 -0.553261 2 N px + 8 0.477904 1 N d 1 40 -0.477904 2 N d 1 + 14 -0.245858 1 N px 46 -0.245858 2 N px + Vector 42 Occ=0.000000D+00 E= 8.100103D-01 Symmetry=au - MO Center= -1.3D-11, 1.4D-11, -4.2D-11, r^2= 3.8D+00 + MO Center= -1.9D-11, -2.0D-11, 2.4D-10, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.341119 1 N d -2 60 -1.341119 2 N d -2 5 -1.099246 1 N d -2 37 1.099246 2 N d -2 Vector 43 Occ=0.000000D+00 E= 8.100121D-01 Symmetry=b1u - MO Center= -7.8D-12, 1.0D-11, -4.3D-11, r^2= 3.8D+00 + MO Center= -2.0D-11, -2.2D-11, -5.9D-11, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.341119 1 N d 2 64 -1.341119 2 N d 2 9 -1.099257 1 N d 2 41 1.099257 2 N d 2 Vector 44 Occ=0.000000D+00 E= 8.310900D-01 Symmetry=b1u - MO Center= -2.4D-13, 6.0D-13, -2.8D-12, r^2= 6.0D+00 + MO Center= -1.4D-20, -1.0D-20, 4.3D-11, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 45.181884 1 N s 45 -45.181884 2 N s - 12 17.071453 1 N s 44 -17.071453 2 N s + 13 45.181883 1 N s 45 -45.181883 2 N s + 12 17.071452 1 N s 44 -17.071452 2 N s 22 -11.158305 1 N pz 54 -11.158305 2 N pz 19 -11.062352 1 N pz 51 -11.062352 2 N pz 1 10.678701 1 N s 33 -10.678701 2 N s Vector 45 Occ=0.000000D+00 E= 9.103825D-01 Symmetry=b3u - MO Center= 1.8D-11, -2.8D-12, -4.0D-17, r^2= 2.7D+00 + MO Center= 4.0D-12, -4.6D-12, -1.6D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.651871 1 N px 46 0.651871 2 N px @@ -885,7 +898,7 @@ 20 0.230898 1 N px 52 0.230898 2 N px Vector 46 Occ=0.000000D+00 E= 9.103825D-01 Symmetry=b2u - MO Center= 1.7D-12, -1.9D-11, -4.9D-17, r^2= 2.7D+00 + MO Center= -5.8D-12, 5.4D-12, -1.7D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.651871 1 N py 47 -0.651871 2 N py @@ -895,7 +908,7 @@ 21 -0.230898 1 N py 53 -0.230898 2 N py Vector 47 Occ=0.000000D+00 E= 1.004188D+00 Symmetry=b2g - MO Center= -1.4D-12, -8.1D-13, -3.0D-15, r^2= 5.2D+00 + MO Center= -1.7D-11, -7.6D-12, -4.2D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 7.905927 1 N px 52 -7.905927 2 N px @@ -905,7 +918,7 @@ 2 -1.097559 1 N px 34 1.097559 2 N px Vector 48 Occ=0.000000D+00 E= 1.004188D+00 Symmetry=b3g - MO Center= -1.1D-13, 1.3D-12, -3.5D-15, r^2= 5.2D+00 + MO Center= -7.9D-12, -1.6D-11, -4.8D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 7.905927 1 N py 53 -7.905927 2 N py @@ -915,7 +928,7 @@ 3 -1.097559 1 N py 35 1.097559 2 N py Vector 49 Occ=0.000000D+00 E= 1.130476D+00 Symmetry=b2g - MO Center= 5.6D-12, -9.8D-12, -1.3D-15, r^2= 2.7D+00 + MO Center= 2.6D-11, 2.7D-11, 1.3D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 4.723490 1 N px 49 -4.723490 2 N px @@ -925,7 +938,7 @@ 14 -0.615377 1 N px 46 0.615377 2 N px Vector 50 Occ=0.000000D+00 E= 1.130476D+00 Symmetry=b3g - MO Center= 9.1D-12, -6.5D-12, 4.1D-15, r^2= 2.7D+00 + MO Center= 2.6D-11, 2.7D-11, -9.4D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 4.723490 1 N py 50 -4.723490 2 N py @@ -935,17 +948,17 @@ 15 -0.615377 1 N py 47 0.615377 2 N py Vector 51 Occ=0.000000D+00 E= 1.162751D+00 Symmetry=b1u - MO Center= -5.1D-13, 5.3D-13, 3.1D-09, r^2= 4.2D+00 + MO Center= -3.6D-14, -3.7D-14, -1.8D-10, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 47.610650 1 N s 45 -47.610650 2 N s - 1 28.125466 1 N s 33 -28.125466 2 N s + 13 47.610651 1 N s 45 -47.610651 2 N s + 1 28.125467 1 N s 33 -28.125467 2 N s 22 -12.581441 1 N pz 54 -12.581441 2 N pz 4 -3.322620 1 N pz 36 -3.322620 2 N pz 19 -2.501371 1 N pz 51 -2.501371 2 N pz Vector 52 Occ=0.000000D+00 E= 1.169880D+00 Symmetry=ag - MO Center= -6.1D-23, 2.7D-23, -3.1D-09, r^2= 3.9D+00 + MO Center= -4.1D-23, -3.9D-23, 1.8D-10, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 3.428322 1 N pz 54 -3.428322 2 N pz @@ -955,7 +968,7 @@ 30 -1.128097 1 N d 0 62 -1.128097 2 N d 0 Vector 53 Occ=0.000000D+00 E= 1.759554D+00 Symmetry=ag - MO Center= 8.4D-15, -9.6D-15, 3.2D-12, r^2= 2.9D+00 + MO Center= 1.0D-14, 1.1D-14, 1.8D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 2.104893 1 N pz 54 -2.104893 2 N pz @@ -964,18 +977,8 @@ 12 1.306531 1 N s 44 1.306531 2 N s 7 -1.057960 1 N d 0 39 -1.057960 2 N d 0 - Vector 54 Occ=0.000000D+00 E= 1.931816D+00 Symmetry=b3u - MO Center= 1.1D-12, -4.2D-14, -2.6D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 0.734956 1 N d 1 58 -0.734956 2 N d 1 - 31 -0.690280 1 N d 1 63 0.690280 2 N d 1 - 8 0.373070 1 N d 1 40 -0.373070 2 N d 1 - 17 0.190692 1 N px 49 0.190692 2 N px - 20 -0.155085 1 N px 52 -0.155085 2 N px - - Vector 55 Occ=0.000000D+00 E= 1.931816D+00 Symmetry=b2u - MO Center= 4.0D-14, -8.4D-13, 1.4D-16, r^2= 1.7D+00 + Vector 54 Occ=0.000000D+00 E= 1.931816D+00 Symmetry=b2u + MO Center= -6.2D-14, 2.1D-12, 2.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.734956 1 N d -1 56 -0.734956 2 N d -1 @@ -984,8 +987,18 @@ 18 -0.190692 1 N py 50 -0.190692 2 N py 21 0.155085 1 N py 53 0.155085 2 N py + Vector 55 Occ=0.000000D+00 E= 1.931816D+00 Symmetry=b3u + MO Center= 2.0D-12, -6.1D-14, 3.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.734956 1 N d 1 58 -0.734956 2 N d 1 + 31 -0.690280 1 N d 1 63 0.690280 2 N d 1 + 8 0.373070 1 N d 1 40 -0.373070 2 N d 1 + 17 0.190692 1 N px 49 0.190692 2 N px + 20 -0.155085 1 N px 52 -0.155085 2 N px + Vector 56 Occ=0.000000D+00 E= 2.019503D+00 Symmetry=b1g - MO Center= 6.6D-27, -4.6D-25, 7.3D-11, r^2= 1.6D+00 + MO Center= -8.0D-23, -8.1D-23, 8.4D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.814929 1 N d -2 55 0.814929 2 N d -2 @@ -993,7 +1006,7 @@ 5 0.199184 1 N d -2 37 0.199184 2 N d -2 Vector 57 Occ=0.000000D+00 E= 2.019503D+00 Symmetry=ag - MO Center= -1.0D-25, -3.3D-24, 7.3D-11, r^2= 1.6D+00 + MO Center= -3.3D-22, -1.3D-22, 1.4D-10, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.814929 1 N d 2 59 0.814929 2 N d 2 @@ -1001,7 +1014,7 @@ 9 0.199184 1 N d 2 41 0.199184 2 N d 2 Vector 58 Occ=0.000000D+00 E= 2.338961D+00 Symmetry=au - MO Center= 9.7D-15, -8.2D-16, -7.2D-11, r^2= 1.5D+00 + MO Center= 4.1D-12, 4.1D-12, -7.7D-11, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.915776 1 N d -2 55 -0.915776 2 N d -2 @@ -1009,7 +1022,7 @@ 5 0.476877 1 N d -2 37 -0.476877 2 N d -2 Vector 59 Occ=0.000000D+00 E= 2.338961D+00 Symmetry=b1u - MO Center= 7.1D-15, 5.4D-15, -7.2D-11, r^2= 1.5D+00 + MO Center= 2.3D-12, 2.3D-12, -1.3D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.915776 1 N d 2 59 -0.915776 2 N d 2 @@ -1017,27 +1030,27 @@ 9 0.476878 1 N d 2 41 -0.476878 2 N d 2 Vector 60 Occ=0.000000D+00 E= 2.537762D+00 Symmetry=ag - MO Center= -4.9D-24, 4.3D-24, 4.2D-11, r^2= 1.3D+00 + MO Center= -1.5D-19, -1.5D-19, -1.9D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.046117 1 N s 43 1.046117 2 N s - 19 0.808601 1 N pz 25 -0.810877 1 N d 0 + 19 0.808600 1 N pz 25 -0.810877 1 N d 0 51 -0.808601 2 N pz 57 -0.810877 2 N d 0 12 -0.602216 1 N s 44 -0.602216 2 N s 10 0.550177 1 N s 42 0.550177 2 N s Vector 61 Occ=0.000000D+00 E= 2.765759D+00 Symmetry=b1u - MO Center= 1.1D-24, 9.0D-25, -3.0D-13, r^2= 3.2D+00 + MO Center= 1.3D-19, 1.3D-19, 1.1D-09, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 32.613540 1 N s 44 -32.613540 2 N s - 13 30.738992 1 N s 45 -30.738992 2 N s + 12 32.613539 1 N s 44 -32.613539 2 N s + 13 30.738994 1 N s 45 -30.738994 2 N s 19 -17.679955 1 N pz 51 -17.679955 2 N pz - 22 -7.313506 1 N pz 54 -7.313506 2 N pz - 1 5.214949 1 N s 33 -5.214949 2 N s + 22 -7.313507 1 N pz 54 -7.313507 2 N pz + 1 5.214953 1 N s 33 -5.214953 2 N s Vector 62 Occ=0.000000D+00 E= 2.823658D+00 Symmetry=b2g - MO Center= 4.5D-13, 2.3D-14, 1.0D-15, r^2= 1.7D+00 + MO Center= 1.3D-13, -3.4D-12, -9.6D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 3.112544 1 N px 52 -3.112544 2 N px @@ -1047,7 +1060,7 @@ 40 1.074272 2 N d 1 49 1.078608 2 N px Vector 63 Occ=0.000000D+00 E= 2.823658D+00 Symmetry=b3g - MO Center= -5.0D-14, -4.7D-13, 5.7D-16, r^2= 1.7D+00 + MO Center= -3.4D-12, 1.8D-13, -1.6D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 3.112544 1 N py 53 -3.112544 2 N py @@ -1057,14 +1070,14 @@ 38 -1.074272 2 N d -1 50 1.078608 2 N py Vector 64 Occ=0.000000D+00 E= 3.000383D+00 Symmetry=b1u - MO Center= -1.4D-27, -2.8D-29, -4.4D-11, r^2= 1.8D+00 + MO Center= -3.6D-28, -7.7D-28, 8.1D-10, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 25.294428 1 N s 45 -25.294428 2 N s + 13 25.294430 1 N s 45 -25.294430 2 N s 1 13.205625 1 N s 33 -13.205625 2 N s - 12 8.585338 1 N s 44 -8.585338 2 N s + 12 8.585339 1 N s 44 -8.585339 2 N s 22 -6.523157 1 N pz 54 -6.523157 2 N pz - 19 -5.170881 1 N pz 51 -5.170881 2 N pz + 19 -5.170882 1 N pz 51 -5.170882 2 N pz center of mass @@ -1084,7 +1097,7 @@ - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 @@ -1092,9 +1105,12 @@ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -7.631629 -3.815814 -3.815814 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -8.791168 -11.923172 -11.923172 15.055177 + + Parallel integral file used 13 records with 0 large values + NWChem TDDFT Module ------------------- @@ -1139,8 +1155,8 @@ Memory Information ------------------ - Available GA space size is 52424704 doubles - Available MA space size is 19920500 doubles + Available GA space size is 157282304 doubles + Available MA space size is 52426516 doubles Length of a trial vector is 399 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 11691874 doubles @@ -1172,63 +1188,65 @@ Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 15 1 0.69E+00 0.10+100 3.1 - 2 29 1 0.73E-01 0.19E+00 2.9 - 3 57 1 0.58E-01 0.32E-01 5.4 - 4 85 1 0.13E-01 0.33E-02 5.6 - 5 113 1 0.52E-02 0.75E-04 5.5 - 6 141 5 0.17E-02 0.12E-04 5.5 - 7 161 9 0.53E-03 0.67E-06 4.0 - 8 173 14 0.17E-03 0.37E-07 2.6 - 9 175 15 0.79E-04 0.35E-08 0.9 + 1 15 1 0.69E+00 0.10+100 4.1 + 2 29 1 0.73E-01 0.19E+00 4.4 + 3 57 1 0.58E-01 0.32E-01 7.7 + 4 85 1 0.13E-01 0.33E-02 7.6 + 5 113 1 0.52E-02 0.75E-04 7.7 + 6 141 5 0.17E-02 0.12E-04 7.6 + 7 161 9 0.53E-03 0.67E-06 5.6 + 8 173 14 0.17E-03 0.37E-07 3.5 + 9 175 15 0.79E-04 0.35E-08 1.1 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state ag -109.570924062265 a.u. + Ground state ag -109.570924062248 a.u. ---------------------------------------------------------------------------- - Root 1 singlet ag 0.336040910 a.u. 9.1441 eV + Root 1 singlet b3g 0.336040910 a.u. 9.1441 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ 1.47204 - Transition Moments YY -0.00000 YZ -0.01055 ZZ -0.00000 + Transition Moments X 0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.14106 + Transition Moments YY -0.00000 YZ 1.46530 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000004379 Magnetic Dipole 0.0000070971 Total Oscillator Strength 0.0000075350 - Occ. 7 ag --- Virt. 8 b2g -0.99797 X + Occ. 7 ag --- Virt. 8 b2g 0.09563 X + Occ. 7 ag --- Virt. 9 b3g -0.99340 X ---------------------------------------------------------------------------- - Root 2 singlet ag 0.336040911 a.u. 9.1441 eV + Root 2 singlet b2g 0.336040911 a.u. 9.1441 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.01055 - Transition Moments YY -0.00000 YZ -1.47203 ZZ -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -1.46530 + Transition Moments YY 0.00000 YZ -0.14106 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000004379 Magnetic Dipole 0.0000070971 Total Oscillator Strength 0.0000075350 - Occ. 7 ag --- Virt. 9 b3g 0.99797 X + Occ. 7 ag --- Virt. 8 b2g 0.99340 X + Occ. 7 ag --- Virt. 9 b3g 0.09563 X ---------------------------------------------------------------------------- - Root 3 singlet ag 0.357474542 a.u. 9.7274 eV + Root 3 singlet au 0.357474542 a.u. 9.7274 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 + Transition Moments X 0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000000000 - Occ. 5 b3u --- Virt. 9 b3g -0.70711 X - Occ. 6 b2u --- Virt. 8 b2g 0.70711 X + Occ. 5 b3u --- Virt. 9 b3g 0.70711 X + Occ. 6 b2u --- Virt. 8 b2g -0.70711 X ---------------------------------------------------------------------------- - Root 4 singlet ag 0.370678978 a.u. 10.0867 eV + Root 4 singlet au 0.370678978 a.u. 10.0867 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 @@ -1237,37 +1255,37 @@ Occ. 5 b3u --- Virt. 9 b3g 0.70696 X Occ. 6 b2u --- Virt. 8 b2g 0.70696 X ---------------------------------------------------------------------------- - Root 5 singlet ag 0.370679282 a.u. 10.0867 eV + Root 5 singlet b1u 0.370679282 a.u. 10.0867 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments X -0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000000000 - Occ. 5 b3u --- Virt. 8 b2g 0.70696 X - Occ. 6 b2u --- Virt. 9 b3g -0.70696 X + Occ. 5 b3u --- Virt. 8 b2g -0.70696 X + Occ. 6 b2u --- Virt. 9 b3g 0.70696 X ---------------------------------------------------------------------------- - Root 6 singlet ag 0.389528138 a.u. 10.5996 eV + Root 6 singlet b1u 0.389528168 a.u. 10.5996 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.13408 - Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments X 0.00000 Y 0.00000 Z -0.13408 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0046685337 + Dipole Oscillator Strength 0.0046685066 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0046685337 + Total Oscillator Strength 0.0046685066 - Occ. 7 ag --- Virt. 10 b1u 0.99675 X - Occ. 7 ag --- Virt. 15 b1u -0.06507 X + Occ. 7 ag --- Virt. 10 b1u -0.99675 X + Occ. 7 ag --- Virt. 15 b1u 0.06507 X ---------------------------------------------------------------------------- - Root 7 singlet ag 0.425447094 a.u. 11.5770 eV + Root 7 singlet ag 0.425447172 a.u. 11.5770 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX -0.76357 XY -0.00000 XZ 0.00000 - Transition Moments YY -0.76357 YZ -0.00000 ZZ -1.09622 + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.76357 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.76357 YZ 0.00000 ZZ -1.09621 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000151 Magnetic Dipole 0.0000000000 @@ -1277,128 +1295,132 @@ Occ. 7 ag --- Virt. 14 ag 0.34956 X Occ. 7 ag --- Virt. 18 ag -0.09955 X ---------------------------------------------------------------------------- - Root 8 singlet ag 0.439585468 a.u. 11.9617 eV + Root 8 singlet ag 0.439585610 a.u. 11.9617 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 0.50177 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.50177 YZ 0.00000 ZZ -0.75932 + Transition Moments X 0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX -0.50176 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.50176 YZ 0.00000 ZZ 0.75933 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000002398 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0000002398 - Occ. 7 ag --- Virt. 11 ag -0.34939 X - Occ. 7 ag --- Virt. 14 ag 0.93490 X + Occ. 7 ag --- Virt. 11 ag 0.34938 X + Occ. 7 ag --- Virt. 14 ag -0.93491 X ---------------------------------------------------------------------------- - Root 9 singlet ag 0.441429097 a.u. 12.0119 eV + Root 9 singlet b3u 0.441429116 a.u. 12.0119 eV ---------------------------------------------------------------------------- - Transition Moments X 0.41486 Y 0.06595 Z 0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0519301758 + Transition Moments X -0.41623 Y 0.05671 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0519301945 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0519301758 + Total Oscillator Strength 0.0519301945 - Occ. 5 b3u --- Virt. 11 ag -0.18418 X - Occ. 7 ag --- Virt. 12 b3u -0.96817 X - Occ. 7 ag --- Virt. 13 b2u -0.15391 X + Occ. 5 b3u --- Virt. 11 ag 0.18479 X + Occ. 7 ag --- Virt. 12 b3u 0.97136 X + Occ. 7 ag --- Virt. 13 b2u -0.13234 X ---------------------------------------------------------------------------- - Root 10 singlet ag 0.441429097 a.u. 12.0119 eV + Root 10 singlet b2u 0.441429116 a.u. 12.0119 eV ---------------------------------------------------------------------------- - Transition Moments X -0.06595 Y 0.41486 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0519301758 + Transition Moments X -0.05671 Y -0.41623 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0519301946 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0519301758 + Total Oscillator Strength 0.0519301946 - Occ. 6 b2u --- Virt. 11 ag -0.18418 X - Occ. 7 ag --- Virt. 12 b3u 0.15391 X - Occ. 7 ag --- Virt. 13 b2u -0.96817 X + Occ. 6 b2u --- Virt. 11 ag 0.18479 X + Occ. 7 ag --- Virt. 12 b3u 0.13234 X + Occ. 7 ag --- Virt. 13 b2u 0.97136 X ---------------------------------------------------------------------------- - Root 11 singlet ag 0.444294127 a.u. 12.0899 eV + Root 11 singlet b3g 0.444294121 a.u. 12.0899 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ 0.07059 - Transition Moments YY 0.00000 YZ -0.00051 ZZ -0.00000 + Transition Moments X 0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.00635 + Transition Moments YY 0.00000 YZ -0.07031 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000023 Magnetic Dipole 0.0000000015 Total Oscillator Strength 0.0000000038 - Occ. 5 b3u --- Virt. 10 b1u 0.99484 X - Occ. 7 ag --- Virt. 17 b2g -0.09686 X + Occ. 5 b3u --- Virt. 10 b1u 0.08951 X + Occ. 6 b2u --- Virt. 10 b1u -0.99083 X + Occ. 7 ag --- Virt. 17 b3g 0.09647 X ---------------------------------------------------------------------------- - Root 12 singlet ag 0.444294127 a.u. 12.0899 eV + Root 12 singlet b2g 0.444294121 a.u. 12.0899 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00051 - Transition Moments YY -0.00000 YZ 0.07059 ZZ 0.00000 + Transition Moments X -0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.07031 + Transition Moments YY -0.00000 YZ -0.00635 ZZ 0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000023 Magnetic Dipole 0.0000000015 Total Oscillator Strength 0.0000000038 - Occ. 6 b2u --- Virt. 10 b1u 0.99484 X - Occ. 7 ag --- Virt. 16 b3g -0.09686 X + Occ. 5 b3u --- Virt. 10 b1u -0.99083 X + Occ. 6 b2u --- Virt. 10 b1u -0.08951 X + Occ. 7 ag --- Virt. 16 b2g 0.09647 X ---------------------------------------------------------------------------- - Root 13 singlet ag 0.454313934 a.u. 12.3625 eV + Root 13 singlet b1u 0.454313975 a.u. 12.3625 eV ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z -0.84727 - Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments X -0.00000 Y -0.00000 Z -0.84727 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.2174268013 + Dipole Oscillator Strength 0.2174270468 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.2174268013 + Total Oscillator Strength 0.2174270468 Occ. 4 b1u --- Virt. 11 ag 0.06956 X Occ. 5 b3u --- Virt. 8 b2g 0.10392 X - Occ. 5 b3u --- Virt. 17 b2g 0.07573 X + Occ. 5 b3u --- Virt. 16 b2g 0.07573 X Occ. 6 b2u --- Virt. 9 b3g 0.10392 X - Occ. 6 b2u --- Virt. 16 b3g 0.07573 X + Occ. 6 b2u --- Virt. 17 b3g 0.07573 X Occ. 7 ag --- Virt. 10 b1u 0.06939 X Occ. 7 ag --- Virt. 15 b1u 0.97506 X ---------------------------------------------------------------------------- - Root 14 singlet ag 0.471647187 a.u. 12.8342 eV + Root 14 singlet b3u 0.471647190 a.u. 12.8342 eV ---------------------------------------------------------------------------- - Transition Moments X -0.04585 Y 0.44433 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0627377872 + Transition Moments X -0.35223 Y -0.27471 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0627378012 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0627377872 + Total Oscillator Strength 0.0627378012 - Occ. 4 b1u --- Virt. 9 b3g -0.07023 X - Occ. 5 b3u --- Virt. 11 ag 0.10033 X - Occ. 6 b2u --- Virt. 11 ag -0.97220 X - Occ. 7 ag --- Virt. 13 b2u 0.18444 X + Occ. 4 b1u --- Virt. 8 b2g 0.05568 X + Occ. 5 b3u --- Virt. 11 ag 0.77068 X + Occ. 6 b2u --- Virt. 11 ag 0.60107 X + Occ. 7 ag --- Virt. 12 b3u -0.14621 X + Occ. 7 ag --- Virt. 13 b2u -0.11403 X ---------------------------------------------------------------------------- - Root 15 singlet ag 0.471647187 a.u. 12.8342 eV + Root 15 singlet b2u 0.471647190 a.u. 12.8342 eV ---------------------------------------------------------------------------- - Transition Moments X 0.44433 Y 0.04585 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0627377872 + Transition Moments X -0.27471 Y 0.35223 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0627378015 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.0627377872 + Total Oscillator Strength 0.0627378015 - Occ. 4 b1u --- Virt. 8 b2g -0.07023 X - Occ. 5 b3u --- Virt. 11 ag -0.97220 X - Occ. 6 b2u --- Virt. 11 ag -0.10033 X - Occ. 7 ag --- Virt. 12 b3u 0.18444 X + Occ. 4 b1u --- Virt. 9 b3g -0.05568 X + Occ. 5 b3u --- Virt. 11 ag 0.60107 X + Occ. 6 b2u --- Virt. 11 ag -0.77068 X + Occ. 7 ag --- Virt. 12 b3u -0.11403 X + Occ. 7 ag --- Virt. 13 b2u 0.14621 X Target root = 1 Target symmetry = none - Ground state energy = -109.570924062265 - Excitation energy = 0.336040910130 - Excited state energy = -109.234883152135 + Ground state energy = -109.570924062248 + Excitation energy = 0.336040910285 + Excited state energy = -109.234883151963 - stored tddft:energy -109.23488315213470 + stored tddft:energy -109.23488315196286 15 smallest eigenvalue differences (eV) -------------------------------------------------------- @@ -1426,37 +1448,39 @@ Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 15 1 0.13E+00 0.10+100 2.9 - 2 29 1 0.26E-01 0.66E-02 2.8 - 3 57 1 0.73E-02 0.29E-03 5.3 - 4 85 1 0.25E-02 0.24E-04 5.3 - 5 113 1 0.11E-02 0.21E-05 5.4 - 6 141 6 0.51E-03 0.27E-06 5.5 - 7 159 13 0.11E-03 0.40E-07 3.6 - 8 163 15 0.67E-04 0.14E-08 1.2 + 1 15 1 0.13E+00 0.10+100 4.1 + 2 29 1 0.26E-01 0.66E-02 3.8 + 3 57 1 0.73E-02 0.29E-03 7.6 + 4 85 1 0.25E-02 0.24E-04 7.6 + 5 113 1 0.11E-02 0.21E-05 7.4 + 6 141 6 0.51E-03 0.27E-06 7.7 + 7 159 13 0.11E-03 0.40E-07 5.0 + 8 163 15 0.67E-04 0.14E-08 1.5 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state ag -109.570924062265 a.u. + Ground state ag -109.570924062248 a.u. ---------------------------------------------------------------------------- - Root 1 triplet ag 0.277219755 a.u. 7.5435 eV + Root 1 triplet b2g 0.277219755 a.u. 7.5435 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 7 ag --- Virt. 8 b2g -1.00077 X - Occ. 7 ag --- Virt. 8 b2g -0.05206 Y + Occ. 7 ag --- Virt. 8 b2g -0.99404 X + Occ. 7 ag --- Virt. 8 b2g -0.05171 Y + Occ. 7 ag --- Virt. 9 b3g 0.11614 X ---------------------------------------------------------------------------- - Root 2 triplet ag 0.277219755 a.u. 7.5435 eV + Root 2 triplet b3g 0.277219755 a.u. 7.5435 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 7 ag --- Virt. 9 b3g 1.00077 X - Occ. 7 ag --- Virt. 9 b3g 0.05206 Y + Occ. 7 ag --- Virt. 8 b2g 0.11614 X + Occ. 7 ag --- Virt. 9 b3g 0.99404 X + Occ. 7 ag --- Virt. 9 b3g 0.05171 Y ---------------------------------------------------------------------------- - Root 3 triplet ag 0.284456613 a.u. 7.7405 eV + Root 3 triplet b1u 0.284456613 a.u. 7.7405 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden @@ -1466,7 +1490,7 @@ Occ. 6 b2u --- Virt. 9 b3g -0.70939 X Occ. 6 b2u --- Virt. 9 b3g -0.08069 Y ---------------------------------------------------------------------------- - Root 4 triplet ag 0.310006218 a.u. 8.4357 eV + Root 4 triplet au 0.310006218 a.u. 8.4357 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden @@ -1476,7 +1500,7 @@ Occ. 6 b2u --- Virt. 8 b2g -0.70775 X Occ. 6 b2u --- Virt. 8 b2g -0.05033 Y ---------------------------------------------------------------------------- - Root 5 triplet ag 0.310006223 a.u. 8.4357 eV + Root 5 triplet b1u 0.310006223 a.u. 8.4357 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden @@ -1486,7 +1510,7 @@ Occ. 6 b2u --- Virt. 9 b3g -0.70775 X Occ. 6 b2u --- Virt. 9 b3g -0.05033 Y ---------------------------------------------------------------------------- - Root 6 triplet ag 0.357474542 a.u. 9.7274 eV + Root 6 triplet au 0.357474542 a.u. 9.7274 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden @@ -1494,41 +1518,41 @@ Occ. 5 b3u --- Virt. 9 b3g 0.70711 X Occ. 6 b2u --- Virt. 8 b2g -0.70711 X ---------------------------------------------------------------------------- - Root 7 triplet ag 0.390007868 a.u. 10.6127 eV + Root 7 triplet b1u 0.390007892 a.u. 10.6127 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 7 ag --- Virt. 10 b1u 0.99708 X - Occ. 7 ag --- Virt. 15 b1u -0.06310 X + Occ. 7 ag --- Virt. 10 b1u -0.99708 X + Occ. 7 ag --- Virt. 15 b1u 0.06310 X ---------------------------------------------------------------------------- - Root 8 triplet ag 0.391078196 a.u. 10.6418 eV + Root 8 triplet b3u 0.391078196 a.u. 10.6418 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 4 b1u --- Virt. 8 b2g -0.99631 X - Occ. 5 b3u --- Virt. 11 ag 0.06927 X + Occ. 4 b1u --- Virt. 8 b2g -0.99619 X + Occ. 5 b3u --- Virt. 11 ag 0.06926 X ---------------------------------------------------------------------------- - Root 9 triplet ag 0.391078196 a.u. 10.6418 eV + Root 9 triplet b2u 0.391078196 a.u. 10.6418 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 4 b1u --- Virt. 9 b3g 0.99631 X - Occ. 6 b2u --- Virt. 11 ag -0.06927 X + Occ. 4 b1u --- Virt. 9 b3g 0.99619 X + Occ. 6 b2u --- Virt. 11 ag -0.06926 X ---------------------------------------------------------------------------- - Root 10 triplet ag 0.413983309 a.u. 11.2651 eV + Root 10 triplet ag 0.413983341 a.u. 11.2651 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden Occ. 5 b3u --- Virt. 12 b3u -0.06535 X Occ. 6 b2u --- Virt. 13 b2u -0.06535 X - Occ. 7 ag --- Virt. 11 ag -0.98452 X + Occ. 7 ag --- Virt. 11 ag -0.98453 X Occ. 7 ag --- Virt. 14 ag -0.14175 X ---------------------------------------------------------------------------- - Root 11 triplet ag 0.440600456 a.u. 11.9894 eV + Root 11 triplet ag 0.440600627 a.u. 11.9894 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden @@ -1536,49 +1560,49 @@ Occ. 7 ag --- Virt. 11 ag 0.13969 X Occ. 7 ag --- Virt. 14 ag -0.98829 X ---------------------------------------------------------------------------- - Root 12 triplet ag 0.441138668 a.u. 12.0040 eV + Root 12 triplet b3u 0.441138685 a.u. 12.0040 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 5 b3u --- Virt. 11 ag -0.20664 X - Occ. 7 ag --- Virt. 12 b3u -0.96948 X - Occ. 7 ag --- Virt. 13 b2u -0.10722 X + Occ. 5 b3u --- Virt. 11 ag 0.20188 X + Occ. 7 ag --- Virt. 12 b3u 0.94715 X + Occ. 7 ag --- Virt. 13 b2u -0.23304 X ---------------------------------------------------------------------------- - Root 13 triplet ag 0.441138668 a.u. 12.0040 eV + Root 13 triplet b2u 0.441138685 a.u. 12.0040 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 6 b2u --- Virt. 11 ag 0.20664 X - Occ. 7 ag --- Virt. 12 b3u -0.10722 X - Occ. 7 ag --- Virt. 13 b2u 0.96948 X + Occ. 6 b2u --- Virt. 11 ag -0.20188 X + Occ. 7 ag --- Virt. 12 b3u -0.23304 X + Occ. 7 ag --- Virt. 13 b2u -0.94715 X ---------------------------------------------------------------------------- - Root 14 triplet ag 0.444325370 a.u. 12.0907 eV + Root 14 triplet b3g 0.444325363 a.u. 12.0907 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 6 b2u --- Virt. 10 b1u -0.99517 X - Occ. 7 ag --- Virt. 16 b3g 0.09375 X + Occ. 6 b2u --- Virt. 10 b1u -0.99510 X + Occ. 7 ag --- Virt. 17 b3g 0.09375 X ---------------------------------------------------------------------------- - Root 15 triplet ag 0.444325370 a.u. 12.0907 eV + Root 15 triplet b2g 0.444325363 a.u. 12.0907 eV ---------------------------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 5 b3u --- Virt. 10 b1u 0.99517 X - Occ. 7 ag --- Virt. 17 b2g -0.09375 X + Occ. 5 b3u --- Virt. 10 b1u 0.99510 X + Occ. 7 ag --- Virt. 16 b2g -0.09375 X Target root = 1 Target symmetry = none - Ground state energy = -109.570924062265 - Excitation energy = 0.277219755450 - Excited state energy = -109.293704306815 + Ground state energy = -109.570924062248 + Excitation energy = 0.277219755487 + Excited state energy = -109.293704306761 - stored tddft:energy -109.29370430681547 + stored tddft:energy -109.29370430676080 - Task times cpu: 70.2s wall: 70.2s + Task times cpu: 97.4s wall: 97.4s NWChem Input Module @@ -1590,36 +1614,19 @@ No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 2992 2984 1.11e+06 4.58e+05 1.32e+05 1532 0 593 -number of processes/call 4.34e+12 -4.00e+12 -4.16e+12 0.00e+00 0.00e+00 -bytes total: 2.72e+09 3.75e+08 1.00e+09 1.64e+04 0.00e+00 4.74e+03 -bytes remote: 7.83e+07 1.34e+07 5.07e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 37514624 bytes - MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 88, address 0x7fbb464044b0: - type of elements: double precision - number of elements: 6291456 - address of client space: 0x7fbb46404540 - index for client space: 17554701759381 - total number of bytes: 50331800 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 22 60 - current total bytes 50331800 0 - maximum total bytes 51922504 22512360 - maximum total K-bytes 51923 22513 - maximum total M-bytes 52 23 + current number of blocks 0 0 + maximum number of blocks 22 53 + current total bytes 0 0 + maximum total bytes 4244992 22512392 + maximum total K-bytes 4245 22513 + maximum total M-bytes 5 23 CITATION @@ -1655,24 +1662,24 @@ MA usage statistics: AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 70.2s wall: 70.2s + Total times cpu: 97.5s wall: 97.5s From 612d72ebf148f931f16910099e165d406692f7df Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 13 Jul 2023 10:38:26 -0700 Subject: [PATCH 322/392] removed commit a71d987837c20a8bc86acaf56b8371284a4ecc08 for the time being --- QA/nwparse.pl | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/QA/nwparse.pl b/QA/nwparse.pl index 847f6a8ec1..20f164caea 100644 --- a/QA/nwparse.pl +++ b/QA/nwparse.pl @@ -245,11 +245,11 @@ foreach $filename (@FILES_TO_PARSE) { print "debug:number : $num_line_tokens \n"; } if (! $quiet) { - printf "%s %d %s %s", @line_tokens[0], @line_tokens[1], @line_tokens[2], @line_tokens[3]; + printf "%s %d %s", @line_tokens[0], @line_tokens[1], @line_tokens[2]; printf "% 0.3f %s", set_to_digits(@line_tokens[4],3), @line_tokens[5]; printf "% 0.2f %s\n", set_to_digits(@line_tokens[6],2), @line_tokens[7]; } - printf FILE_OUTPUT "%s %d %s %s", @line_tokens[0], @line_tokens[1], @line_tokens[2], @line_tokens[3]; + printf FILE_OUTPUT "%s %d %s", @line_tokens[0], @line_tokens[1], @line_tokens[2]; printf FILE_OUTPUT " %0.3f %s", set_to_digits(@line_tokens[4],3), @line_tokens[5]; printf FILE_OUTPUT " %0.2f %s\n", set_to_digits(@line_tokens[6],2), @line_tokens[7]; } @@ -262,11 +262,11 @@ foreach $filename (@FILES_TO_PARSE) { print "debug:number : $num_line_tokens \n"; } if (! $quiet) { - printf "%s %d %s", @line_tokens[0], @line_tokens[1], @line_tokens[2]; + printf "%s %d", @line_tokens[0], @line_tokens[1]; printf "% 0.3f %s", set_to_digits(@line_tokens[3],3), @line_tokens[4]; printf "% 0.2f %s\n", set_to_digits(@line_tokens[5],2), @line_tokens[6]; } - printf FILE_OUTPUT "%s %d %s", @line_tokens[0], @line_tokens[1], @line_tokens[2]; + printf FILE_OUTPUT "%s %d", @line_tokens[0], @line_tokens[1]; printf FILE_OUTPUT " %0.3f %s", set_to_digits(@line_tokens[3],3), @line_tokens[4]; printf FILE_OUTPUT " %0.2f %s\n", set_to_digits(@line_tokens[5],2), @line_tokens[6]; } From 63c6ac73fc46199f925ce1df6602125ed6dbc985 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 1 Sep 2023 14:19:15 -0700 Subject: [PATCH 323/392] check if pkg-config is available --- src/tools/guess-mpidefs | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/tools/guess-mpidefs b/src/tools/guess-mpidefs index 473806b32c..cc5b64a7d8 100755 --- a/src/tools/guess-mpidefs +++ b/src/tools/guess-mpidefs @@ -159,8 +159,10 @@ function get_mpi_lib () fi done # homebrew hwloc - if pkg-config --exists hwloc; then - outlist="${outlist} $(pkg-config --libs-only-L hwloc 2> /dev/null) -lhwloc" + if [ $(command -v pkg-config 2> /dev/null) -ne 0 ]; then + if pkg-config --exists hwloc; then + outlist="${outlist} $(pkg-config --libs-only-L hwloc 2> /dev/null) -lhwloc" + fi fi echo ${outlist} } From 3f625ab8573da3d863a0da775a0dd16e28535eab Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 5 Sep 2023 16:08:31 -0700 Subject: [PATCH 324/392] fix command -v --- src/tools/guess-mpidefs | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/tools/guess-mpidefs b/src/tools/guess-mpidefs index cc5b64a7d8..afe350e630 100755 --- a/src/tools/guess-mpidefs +++ b/src/tools/guess-mpidefs @@ -159,7 +159,7 @@ function get_mpi_lib () fi done # homebrew hwloc - if [ $(command -v pkg-config 2> /dev/null) -ne 0 ]; then + if command -v pkg-config >& /dev/null ; then if pkg-config --exists hwloc; then outlist="${outlist} $(pkg-config --libs-only-L hwloc 2> /dev/null) -lhwloc" fi From f3d10494a3bbb72fc9d703c020517eb2d6ca5435 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 12 Jul 2023 19:22:08 -0700 Subject: [PATCH 325/392] patch for mpi-pr too many open files https://github.com/GlobalArrays/ga/pull/310 --- src/tools/get-tools-github | 1 + src/tools/mpipr-too-many_patch.sh | 49 +++++++++++++++++++++++++++++++ 2 files changed, 50 insertions(+) create mode 100755 src/tools/mpipr-too-many_patch.sh diff --git a/src/tools/get-tools-github b/src/tools/get-tools-github index 74673731d8..61f60d369c 100755 --- a/src/tools/get-tools-github +++ b/src/tools/get-tools-github @@ -204,6 +204,7 @@ if [[ -d "ga-5.8.2" ]]; then if [[ ! -f "ga-5.8.2/patched581" ]]; then ./gamalloc_patch.sh $GA_DIR ./peigstubs_patch.sh $GA_DIR + ./mpipr-too-many_patch.sh $GA_DIR echo patched touch ga-5.8.2/patched581 fi diff --git a/src/tools/mpipr-too-many_patch.sh b/src/tools/mpipr-too-many_patch.sh new file mode 100755 index 0000000000..b676a6a96b --- /dev/null +++ b/src/tools/mpipr-too-many_patch.sh @@ -0,0 +1,49 @@ +#!/usr/bin/env bash +rm -f mpipr-too-many.patch +cat > mpipr-too-many.patch < 0) { + newspace = (long) ( size*(g_state.node_size -1)); + // }else{ +@@ -7248,3 +7250,24 @@ + #endif + #endif + } ++ ++STATIC void count_open_fds(void) { ++ FILE *f = fopen("/proc/sys/fs/file-nr", "r"); ++ ++ long nfiles, unused, maxfiles; ++ fscanf(f, "%ld %ld %ld", &nfiles, &unused, &maxfiles); ++#ifdef DEBUGSHM ++ if(nfiles % 1000 == 0) fprintf(stderr," %d: no. open files = %ld maxfiles = %ld\n", g_state.rank, nfiles, maxfiles); ++#endif ++ long mylimit = (maxfiles/100)*60; ++ if(nfiles > (maxfiles/100)*60) { ++ printf(" %d: running out of files; files = %ld maxfiles = %ld\n", g_state.rank, nfiles, maxfiles); ++#if PAUSE_ON_ERROR ++ fprintf(stderr,"%d(%d): too many open files\n", ++ g_state.rank, getpid()); ++ pause(); ++#endif ++ comex_error("count_open_fds: too many open files", -1); ++ } ++ fclose(f); ++} +EOF +patch -p0 -s -N < mpipr-too-many.patch +echo mpipr-too-many.patch applied From 482628415e003603de96d13e6a29896da072054b Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 19 Jul 2023 09:42:28 -0700 Subject: [PATCH 326/392] stop when > 90% files allowed --- src/tools/mpipr-too-many_patch.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/tools/mpipr-too-many_patch.sh b/src/tools/mpipr-too-many_patch.sh index b676a6a96b..07658a964d 100755 --- a/src/tools/mpipr-too-many_patch.sh +++ b/src/tools/mpipr-too-many_patch.sh @@ -32,8 +32,8 @@ cat > mpipr-too-many.patch < (maxfiles/100)*60) { ++ long mylimit = (maxfiles/100)*90; ++ if(nfiles > (maxfiles/100)*90) { + printf(" %d: running out of files; files = %ld maxfiles = %ld\n", g_state.rank, nfiles, maxfiles); +#if PAUSE_ON_ERROR + fprintf(stderr,"%d(%d): too many open files\n", From f3d87a77fc69208bfa626e09bede71ba2d5326b6 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 3 Aug 2023 17:03:18 -0700 Subject: [PATCH 327/392] less intrusive file-system check --- src/tools/mpipr-too-many_patch.sh | 59 ++++++++++++++++++------------- 1 file changed, 35 insertions(+), 24 deletions(-) diff --git a/src/tools/mpipr-too-many_patch.sh b/src/tools/mpipr-too-many_patch.sh index 07658a964d..5896270a65 100755 --- a/src/tools/mpipr-too-many_patch.sh +++ b/src/tools/mpipr-too-many_patch.sh @@ -3,47 +3,58 @@ rm -f mpipr-too-many.patch cat > mpipr-too-many.patch < 0) { - newspace = (long) ( size*(g_state.node_size -1)); - // }else{ -@@ -7248,3 +7250,24 @@ +@@ -4746,6 +4748,7 @@ + + /* set the size of my shared memory object */ + check_devshm(fd, size); ++ count_open_fds(); + retval = ftruncate(fd, size); + if (-1 == retval) { + perror("_shm_create: ftruncate"); +@@ -7248,3 +7251,27 @@ #endif #endif } + +STATIC void count_open_fds(void) { -+ FILE *f = fopen("/proc/sys/fs/file-nr", "r"); ++ /* check only every 200 ops && rank == 1 */ ++ counter_open_fds += 1; ++ if (counter_open_fds % 200 == 0 && g_state.rank == MIN(1,g_state.node_size)) { ++ FILE *f = fopen("/proc/sys/fs/file-nr", "r"); + -+ long nfiles, unused, maxfiles; -+ fscanf(f, "%ld %ld %ld", &nfiles, &unused, &maxfiles); ++ long nfiles, unused, maxfiles; ++ fscanf(f, "%ld %ld %ld", &nfiles, &unused, &maxfiles); +#ifdef DEBUGSHM -+ if(nfiles % 1000 == 0) fprintf(stderr," %d: no. open files = %ld maxfiles = %ld\n", g_state.rank, nfiles, maxfiles); ++ if(nfiles % 1000 == 0) fprintf(stderr," %d: no. open files = %ld maxfiles = %ld\n", g_state.rank, nfiles, maxfiles); +#endif -+ long mylimit = (maxfiles/100)*90; -+ if(nfiles > (maxfiles/100)*90) { -+ printf(" %d: running out of files; files = %ld maxfiles = %ld\n", g_state.rank, nfiles, maxfiles); ++ if(nfiles > (maxfiles/100)*80) { ++ printf(" %d: running out of files; files = %ld maxfiles = %ld mmin %ld \n", g_state.rank, nfiles, maxfiles, MIN(1,g_state.node_size)); +#if PAUSE_ON_ERROR -+ fprintf(stderr,"%d(%d): too many open files\n", -+ g_state.rank, getpid()); -+ pause(); ++ fprintf(stderr,"%d(%d): too many open files\n", ++ g_state.rank, getpid()); ++ pause(); +#endif -+ comex_error("count_open_fds: too many open files", -1); ++ comex_error("count_open_fds: too many open files", -1); ++ } ++ fclose(f); + } -+ fclose(f); +} EOF -patch -p0 -s -N < mpipr-too-many.patch -echo mpipr-too-many.patch applied From eadfd5034b1ffd8c9da66a610edd67d77fda9d2a Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 3 Aug 2023 17:41:23 -0700 Subject: [PATCH 328/392] fix patch --- src/tools/mpipr-too-many_patch.sh | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/src/tools/mpipr-too-many_patch.sh b/src/tools/mpipr-too-many_patch.sh index 5896270a65..0771b810d9 100755 --- a/src/tools/mpipr-too-many_patch.sh +++ b/src/tools/mpipr-too-many_patch.sh @@ -35,9 +35,9 @@ cat > mpipr-too-many.patch < mpipr-too-many.patch < (maxfiles/100)*80) { -+ printf(" %d: running out of files; files = %ld maxfiles = %ld mmin %ld \n", g_state.rank, nfiles, maxfiles, MIN(1,g_state.node_size)); ++ printf(" %d: running out of files; files = %ld maxfiles = %ld \n", g_state.rank, nfiles, maxfiles); +#if PAUSE_ON_ERROR + fprintf(stderr,"%d(%d): too many open files\n", + g_state.rank, getpid()); @@ -58,3 +58,5 @@ cat > mpipr-too-many.patch < Date: Fri, 4 Aug 2023 13:26:15 -0700 Subject: [PATCH 329/392] use fs check only on linux --- src/tools/mpipr-too-many_patch.sh | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/tools/mpipr-too-many_patch.sh b/src/tools/mpipr-too-many_patch.sh index 0771b810d9..6920c1625e 100755 --- a/src/tools/mpipr-too-many_patch.sh +++ b/src/tools/mpipr-too-many_patch.sh @@ -29,12 +29,13 @@ cat > mpipr-too-many.patch < mpipr-too-many.patch < Date: Wed, 12 Jul 2023 12:58:21 -0700 Subject: [PATCH 330/392] pol check leads to wrong symmetry --- src/nwdft/lr_tddft/tddft_analysis.F | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwdft/lr_tddft/tddft_analysis.F b/src/nwdft/lr_tddft/tddft_analysis.F index e1ec4d916c..0fe4880fa5 100644 --- a/src/nwdft/lr_tddft/tddft_analysis.F +++ b/src/nwdft/lr_tddft/tddft_analysis.F @@ -791,7 +791,7 @@ c enddo endif ! nov(i) check enddo - if (pol.lt.1) then + if (pol.gt.0) then jsym=ieor(isym-1,int_mb(k_irs(pol)+occ-1)-1)+1 jsym=ieor(jsym-1,int_mb(k_irs(pol)+vir-1)-1)+1 call sym_irrepname(geom,jsym,oname) From 506ad26c1ac6704d3915e3afff02bbcdef56cb6c Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 26 May 2023 13:22:03 -0700 Subject: [PATCH 331/392] fix for conda builds --- src/libext/tblite/build_tblite_cmake.sh | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/libext/tblite/build_tblite_cmake.sh b/src/libext/tblite/build_tblite_cmake.sh index bcc713a049..9c9fd6c9e7 100755 --- a/src/libext/tblite/build_tblite_cmake.sh +++ b/src/libext/tblite/build_tblite_cmake.sh @@ -82,6 +82,7 @@ if [[ -n ${FC} ]] && [[ ${FC} == ftn ]]; then fi FC_EXTRA=$(${NWCHEM_TOP}/src/config/strip_compiler.sh ${FC}) +echo FC_EXTRA is $FC_EXTRA #Intel MPI if [[ -z "$I_MPI_F90" ]] ; then @@ -196,7 +197,9 @@ fi if [[ ${FC} == nvfortran ]] || [[ ${FC} == pgf90 ]]; then Fortran_FLAGS+="-Mbackslash -fast -tp host" fi - +if [ ! -z "${CONDA_BUILD_SYSROOT}" ]; then + Fortran_FLAGS+="-Wl,-rpath,${PREFIX}/lib -L${PREFIX}/lib" +fi if [[ -z "$USE_OPENMP" ]]; then DOOPENMP=OFF else From 7846c09c9ede88e9f07a99860098b58016bef2ad Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 30 May 2023 11:28:32 -0700 Subject: [PATCH 332/392] define MPICH_FC when not set --- src/libext/tblite/build_tblite_cmake.sh | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/libext/tblite/build_tblite_cmake.sh b/src/libext/tblite/build_tblite_cmake.sh index 9c9fd6c9e7..0a90a55189 100755 --- a/src/libext/tblite/build_tblite_cmake.sh +++ b/src/libext/tblite/build_tblite_cmake.sh @@ -89,6 +89,11 @@ if [[ -z "$I_MPI_F90" ]] ; then export I_MPI_F90="$FC" echo I_MPI_F90 is "$I_MPI_F90" fi +#Mpich +if [[ -z "$MPICH_FC" ]] ; then + export MPICH_FC="$FC" + echo MPICH_FC is "$MPICH_FC" +fi if [[ -z "$PE_ENV" ]] ; then #check if mpif90 and FC are consistent MPIF90_EXTRA=$(${NWCHEM_TOP}/src/config/strip_compiler.sh `${MPIF90} -show`) From 939609baccaf2aa5d0d43167c14b3dd6f2bb3393 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 9 Jun 2023 15:38:53 -0700 Subject: [PATCH 333/392] added C_FLAGS for conda cross builds --- src/libext/tblite/build_tblite_cmake.sh | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/src/libext/tblite/build_tblite_cmake.sh b/src/libext/tblite/build_tblite_cmake.sh index 0a90a55189..2f795346d9 100755 --- a/src/libext/tblite/build_tblite_cmake.sh +++ b/src/libext/tblite/build_tblite_cmake.sh @@ -203,7 +203,10 @@ if [[ ${FC} == nvfortran ]] || [[ ${FC} == pgf90 ]]; then Fortran_FLAGS+="-Mbackslash -fast -tp host" fi if [ ! -z "${CONDA_BUILD_SYSROOT}" ]; then +if [ ! -z "${PREFIX}" ]; then Fortran_FLAGS+="-Wl,-rpath,${PREFIX}/lib -L${PREFIX}/lib" + C_FLAGS+="-Wl,-rpath,${PREFIX}/lib -L${PREFIX}/lib" +fi fi if [[ -z "$USE_OPENMP" ]]; then DOOPENMP=OFF @@ -214,9 +217,9 @@ fi cd tblite rm -rf _build -echo compiling TBlite stack with FC=$FC CC=$CC $CMAKE -B _build -DLAPACK_LIBRARIES="$BLASOPT" -DWITH_ILP64=$ilp64 -DWITH_OpenMP=$DOOPENMP -DCMAKE_INSTALL_PREFIX="../.." -DWITH_TESTS=OFF -DWITH_API=OFF -DWITH_APP=OFF -DCMAKE_INSTALL_LIBDIR="lib" -DCMAKE_IGNORE_PATH="/usr/local" -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" +echo compiling TBlite stack with FC=$FC CC=$CC $CMAKE -B _build -DLAPACK_LIBRARIES="$BLASOPT" -DWITH_ILP64=$ilp64 -DWITH_OpenMP=$DOOPENMP -DCMAKE_INSTALL_PREFIX="../.." -DWITH_TESTS=OFF -DWITH_API=OFF -DWITH_APP=OFF -DCMAKE_INSTALL_LIBDIR="lib" -DCMAKE_IGNORE_PATH="/usr/local" -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DCMAKE_C_FLAGS="$C_FLAGS" -FC=$FC CC=$CC $CMAKE -B _build -DLAPACK_LIBRARIES="$BLASOPT" -DWITH_ILP64=$ilp64 -DWITH_OpenMP=$DOOPENMP -DCMAKE_INSTALL_PREFIX="../.." -DWITH_TESTS=OFF -DWITH_API=OFF -DWITH_APP=OFF -DCMAKE_INSTALL_LIBDIR="lib" -DCMAKE_IGNORE_PATH="/usr/local" -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" +FC=$FC CC=$CC $CMAKE -B _build -DLAPACK_LIBRARIES="$BLASOPT" -DWITH_ILP64=$ilp64 -DWITH_OpenMP=$DOOPENMP -DCMAKE_INSTALL_PREFIX="../.." -DWITH_TESTS=OFF -DWITH_API=OFF -DWITH_APP=OFF -DCMAKE_INSTALL_LIBDIR="lib" -DCMAKE_IGNORE_PATH="/usr/local" -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DCMAKE_C_FLAGS="$C_FLAGS" $CMAKE --build _build --parallel 4 status=$? if [ $status -ne 0 ]; then From 6d220d4c2f2abd3ed0f8641f86d884e9100f84ab Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 28 Mar 2023 10:24:09 -0700 Subject: [PATCH 334/392] mark experimental xlf step --- .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 f1a98896f9..6c62ffc77f 100644 --- a/.github/workflows/docker_actions.yml +++ b/.github/workflows/docker_actions.yml @@ -13,10 +13,11 @@ jobs: strategy: fail-fast: false matrix: + experimental: [false] include: - {folder: nwchem-dev, archs: linux/aarch64, fc: gfortran} - {folder: nwchem-dev, archs: linux/ppc64le, fc: gfortran} - - {folder: nwchem-dev.xlf, archs: linux/ppc64le, fc: xlf} + - {folder: nwchem-dev.xlf, archs: linux/ppc64le, fc: xlf, experimental: true} - {folder: nwchem-dev, archs: linux/arm/v7, fc: gfortran} runs-on: ubuntu-latest From a0435738cca5be3f81dfb5002747da245c07e509 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 30 Mar 2023 16:13:37 -0700 Subject: [PATCH 335/392] remove failing xlf step --- .github/workflows/docker_actions.yml | 1 - 1 file changed, 1 deletion(-) diff --git a/.github/workflows/docker_actions.yml b/.github/workflows/docker_actions.yml index 6c62ffc77f..6edc1e3b3f 100644 --- a/.github/workflows/docker_actions.yml +++ b/.github/workflows/docker_actions.yml @@ -17,7 +17,6 @@ jobs: include: - {folder: nwchem-dev, archs: linux/aarch64, fc: gfortran} - {folder: nwchem-dev, archs: linux/ppc64le, fc: gfortran} - - {folder: nwchem-dev.xlf, archs: linux/ppc64le, fc: xlf, experimental: true} - {folder: nwchem-dev, archs: linux/arm/v7, fc: gfortran} runs-on: ubuntu-latest From 7b19831bc2379bdb7ae942721d4bd2022d31a4a0 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= Date: Fri, 31 Mar 2023 00:23:20 -0700 Subject: [PATCH 336/392] Update docker_actions.yml [ci skip] --- .github/workflows/docker_actions.yml | 1 - 1 file changed, 1 deletion(-) diff --git a/.github/workflows/docker_actions.yml b/.github/workflows/docker_actions.yml index 6edc1e3b3f..559a1610f8 100644 --- a/.github/workflows/docker_actions.yml +++ b/.github/workflows/docker_actions.yml @@ -13,7 +13,6 @@ jobs: strategy: fail-fast: false matrix: - experimental: [false] include: - {folder: nwchem-dev, archs: linux/aarch64, fc: gfortran} - {folder: nwchem-dev, archs: linux/ppc64le, fc: gfortran} From ea37337fbd3479eea70558d1f5765c9ca467a31b Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 8 Jun 2023 19:26:37 -0700 Subject: [PATCH 337/392] catch config failures. conda build ld fix --- src/libext/plumed/build_plumed.sh | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/src/libext/plumed/build_plumed.sh b/src/libext/plumed/build_plumed.sh index 1d7dd5f5f4..d5f1f9b05f 100755 --- a/src/libext/plumed/build_plumed.sh +++ b/src/libext/plumed/build_plumed.sh @@ -39,6 +39,9 @@ if [[ "$BLAS_SIZE" == 8 ]]; then else ILP64=" " fi +if [ ! -z "${CONDA_BUILD_SYSROOT}" ]; then + LDFLAGS_EXTRA+=" -Wl,-rpath,${PREFIX}/lib -L${PREFIX}/lib " +fi echo LDFLAGS_EXTRA is "$LDFLAGS_EXTRA" MODULES_EXTRA="--enable-modules=+cvhd" echo executing the command \ @@ -52,6 +55,14 @@ echo executing the command \ LDFLAGS="$BLASOPT $LDFLAGS_EXTRA" \ LIBS="$BLASOPT $LDFLAGS_EXTRA" \ --prefix=$NWCHEM_TOP/src/libext +if [[ "$?" != "0" ]]; then + echo " " + echo "configure failed" + echo " " + ls -lrta + cat config.log + exit 1 +fi make -j4 if [[ "$?" != "0" ]]; then echo " " From 52ec9366787301c6978f9d6d08d9b870de38752a Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 9 Oct 2023 15:27:11 -0700 Subject: [PATCH 338/392] fix print lines for python3 --- QA/tests/pyqa3/pyqa3.nw | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/QA/tests/pyqa3/pyqa3.nw b/QA/tests/pyqa3/pyqa3.nw index b79eb21208..020e6782f8 100644 --- a/QA/tests/pyqa3/pyqa3.nw +++ b/QA/tests/pyqa3/pyqa3.nw @@ -13,10 +13,10 @@ end python print ("value check:") -print ("INT = "), INT -print ("DBL = "), DBL -print ("CHAR = "), CHAR -print ("LOGICAL = "), LOGICAL +print ("INT = ", INT) +print ("DBL = ", DBL) +print ("CHAR = ", CHAR) +print ("LOGICAL = ", LOGICAL) rtdb_put("test_int2", 22) print (' Done 1') From 8677f3ef3bc4848babe3cefe30700f6ef30ea11c Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 9 Oct 2023 17:16:54 -0700 Subject: [PATCH 339/392] fix wrap_rtdb_put(...,CHAR) for python3 --- src/python/nwchem_wrap.c | 13 ++++++++++--- 1 file changed, 10 insertions(+), 3 deletions(-) diff --git a/src/python/nwchem_wrap.c b/src/python/nwchem_wrap.c index 30a4428756..4aac5ea9b6 100644 --- a/src/python/nwchem_wrap.c +++ b/src/python/nwchem_wrap.c @@ -199,9 +199,12 @@ static int check_type(PyObject *obj) char *Parse_String(PyObject *arg) { char *out; - PyObject *ascii_string; if (PyUnicode_Check(arg)) { - ascii_string = PyUnicode_AsASCIIString(arg); + PyObject* ascii_string = PyUnicode_AsASCIIString(arg); + if (NULL == ascii_string ) { + PyErr_SetString(PyExc_TypeError, "PyUnicode_AsASCIIString failed"); + return NULL; + } out = PyBytes_AsString(ascii_string); Py_DECREF(ascii_string); } else if (PyBytes_Check(arg)) { @@ -294,7 +297,6 @@ static PyObject *wrap_rtdb_put(PyObject *self, PyObject *args) void *array = 0; PyObject *obj, *option_obj; - name = Parse_String(PyTuple_GetItem(args, 0)); obj = PyTuple_GetItem(args, 1); if (PyList_Check(obj)) @@ -405,6 +407,7 @@ static PyObject *wrap_rtdb_put(PyObject *self, PyObject *args) break; } + name = Parse_String(PyTuple_GetItem(args, 0)); if (!(rtdb_put(rtdb_handle, name, ma_type, list_len, array))) { PyErr_SetString(NwchemError, "rtdb_put failed"); if ((ma_type != MT_CHAR) && array) free(array); @@ -1838,6 +1841,10 @@ void initnwchem() #endif if (module == NULL) INITERROR; + + NwchemError = PyErr_NewException("nwchem.NwchemError", NULL, NULL); + PyModule_AddObject(module, "NwchemError", NwchemError); + struct module_state *st = GETSTATE(module); st->error = PyErr_NewException("nwchem.error", NULL, NULL); if (st->error == NULL) { From c3b9cf0377d1790b35f2157df05001b6f9d84a88 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 17 Oct 2023 08:53:27 -0700 Subject: [PATCH 340/392] 7.2.1 --- src/config/makefile.h | 2 +- src/nwchem.F | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index b0d86b9e85..aac506c1c5 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -19,7 +19,7 @@ # For development tree #RELEASE := # For current release tree -RELEASE := 7.2.0 +RELEASE := 7.2.1 # ifndef NWCHEM_TOP diff --git a/src/nwchem.F b/src/nwchem.F index ecc02e1f9b..3874454179 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) 7.2.0 +C> \mainpage Northwest Computational Chemistry Package (NWChem) 7.2.1 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) 7.2.0', + $ 'Northwest Computational Chemistry Package (NWChem) 7.2.1', $ 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 7.2.0' + $ ' Version 7.2.1' call ecce_print_version(compiled(1:inp_strlen(compiled))) C If ( Inp_StrLen(BatchID) .gt. 0) then From da396abbc111cb2836314319ef87cfade185ec2d Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 21 Oct 2023 16:15:44 -0700 Subject: [PATCH 341/392] trying to fix the DONTHAVEM64OPT jungle https://github.com/nwchemgit/nwchem/issues/864#issuecomment-1773779486 --- src/config/makefile.h | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index aac506c1c5..e326eac0b3 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -2119,12 +2119,11 @@ ifneq ($(TARGET),LINUX) FOPTIMIZE = -O2 - ifeq ($(_CPU),aarch64) + ifeq ($(_CPU),$(findstring $(_CPU),aarch64 mips64 loongarch64 riscv64 alpha ia64 hppa)) DONTHAVEM64OPT=Y endif ifeq ($(_CPU),mips64) - DONTHAVEM64OPT=Y COPTIONS = -mabi=64 FOPTIONS = -mabi=64 FFLAGS_FORGA = -mabi=64 @@ -2132,7 +2131,6 @@ ifneq ($(TARGET),LINUX) endif ifeq ($(_CPU),riscv64) - DONTHAVEM64OPT=Y COPTIONS = -march=rv64gc -mabi=lp64d FOPTIONS = -march=rv64gc -mabi=lp64d FFLAGS_FORGA = -march=rv64gc -mabi=lp64d From 67f75e29de1f9d6567eefdc2270ceef53f1ec73c Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 17:07:41 -0700 Subject: [PATCH 342/392] fix broken 64_to_32 conversion --- src/nwdft/util/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwdft/util/GNUmakefile b/src/nwdft/util/GNUmakefile index dd2a1c65a4..786fe8138f 100644 --- a/src/nwdft/util/GNUmakefile +++ b/src/nwdft/util/GNUmakefile @@ -28,7 +28,7 @@ LIB_INCLUDES = -I../include -USES_BLAS = ga_chol_seq.F ga_inv_seq.F int_1e_fde.F +USES_BLAS = ga_chol_seq.F ga_inv_seq.F int_1e_fde.F dft_utilmap.F include ../../config/makefile.h include ../../config/makelib.h From 8d24a8033f9b4efe2340a6bd19aedcef0d615b62 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 13 Oct 2023 18:25:23 -0700 Subject: [PATCH 343/392] bash shell --- src/peigs/DEFS | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/peigs/DEFS b/src/peigs/DEFS index 8be24aa44d..765331d93a 100644 --- a/src/peigs/DEFS +++ b/src/peigs/DEFS @@ -45,7 +45,7 @@ else peigs_LIB = $(TOPDIR)/lib/$(NWCHEM_TARGET)_$(NWCHEM_TARGET_CPU)/libpeigs.a endif -SHELL = /bin/sh +SHELL = /usr/bin/env bash peigs_OBJDIR = $(peigs_DIR)/o peigs_HDIR = $(peigs_DIR)/h From 6e01373d8b6007ef1333172b6bb3bc95e2855c4e Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 15:26:03 -0700 Subject: [PATCH 344/392] fix broken 64_to_32 conversion --- src/peigs/src/c/GNUmakefile | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/peigs/src/c/GNUmakefile b/src/peigs/src/c/GNUmakefile index fd3d37fb91..c79fcd185a 100644 --- a/src/peigs/src/c/GNUmakefile +++ b/src/peigs/src/c/GNUmakefile @@ -273,10 +273,10 @@ peigs_tldlfact.o: peigs_tldlfact.c CNFDIR := $(NWCHEM_TOP)/src/config .PHONY: 64_to_32 32_to_64 64_to_32: - $(CNFDIR)/64_to_32 "*c *f *F" + $(CNFDIR)/64_to_32 *c *f *F 32_to_64: - $(CNFDIR)/32_to_64 "*c *f *F" + $(CNFDIR)/32_to_64 *c *f *F .c.o:; $(peigs_CC) $(OPTC) -c $< .f.o:; $(peigs_FC) $(OPT) -c $< From 629a99f63332b2fd206f36fb8bb766f5e5445d88 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 15:28:45 -0700 Subject: [PATCH 345/392] alpha port fixes. change cpu define from ALPHA to ALPHA_CPU --- src/peigs/DEFS | 13 +++++++++---- src/peigs/h/blas_lapack.h | 2 +- 2 files changed, 10 insertions(+), 5 deletions(-) diff --git a/src/peigs/DEFS b/src/peigs/DEFS index 765331d93a..4eda9790f6 100644 --- a/src/peigs/DEFS +++ b/src/peigs/DEFS @@ -489,13 +489,18 @@ endif peigs_CC += -DSTD_DBL peigs_FC += -DSTD_DBL -D$(peigs_COMM) -D$(peigs_CPU) ifeq ($(_CPU),alpha) - peigs_CPU = ALPHA -ifeq ($(CC),gcc) - peigs_CC += -O3 -mcpu=ev56 - else + peigs_CPU = ALPHA_CPU +ifeq ($(CC),ccc) peigs_CC += -O2 -fast -tune host -arch host + else + peigs_CC += -O2 +# peigs_CC += -O3 -mcpu=ev56 endif +ifeq ($FC),fort) peigs_FC += -O1 -DLINUX64 -DLINUX -tune host -arch host +else + peigs_FC += -O1 -DLINUX64 -DLINUX +endif endif ifeq ($(_CPU),ia64) diff --git a/src/peigs/h/blas_lapack.h b/src/peigs/h/blas_lapack.h index 17ad3788dc..dc9e4b05dc 100644 --- a/src/peigs/h/blas_lapack.h +++ b/src/peigs/h/blas_lapack.h @@ -8,7 +8,7 @@ CPU definitions and machine precision definitions */ -#ifdef ALPHA +#ifdef ALPHA_CPU #define DLAMCHE 2.22044604925031308e-16 #define DLAMCHP 2.22044604925031308e-16 From 4bceff1769cd0ab262a71b0a751636898e93a342 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 15:50:03 -0700 Subject: [PATCH 346/392] fix broken 64_to_32 conversion --- src/peigs/GNUmakefile | 2 ++ src/peigs/h/GNUmakefile | 12 ++++++++++++ 2 files changed, 14 insertions(+) create mode 100644 src/peigs/h/GNUmakefile diff --git a/src/peigs/GNUmakefile b/src/peigs/GNUmakefile index 4c9174d051..ddcb8a9b5a 100644 --- a/src/peigs/GNUmakefile +++ b/src/peigs/GNUmakefile @@ -45,12 +45,14 @@ sngl_to_dbl dbl_to_sngl: (cd ./src/f77; $(MAKE) 64_to_32) (cd ./comm; $(MAKE) 64_to_32) (cd ./ctof; $(MAKE) 64_to_32) + (cd ./h; $(MAKE) 64_to_32) 32_to_64: (cd ./src/c; $(MAKE) 32_to_64) (cd ./src/f77; $(MAKE) 32_to_64) (cd ./comm; $(MAKE) 32_to_64) (cd ./ctof; $(MAKE) 32_to_64) + (cd ./h; $(MAKE) 32_to_64) depend: @echo No dependencies in include diff --git a/src/peigs/h/GNUmakefile b/src/peigs/h/GNUmakefile new file mode 100644 index 0000000000..c30bc714c0 --- /dev/null +++ b/src/peigs/h/GNUmakefile @@ -0,0 +1,12 @@ +## $Id$ + +include ../../config/makefile.h +include ../DEFS + + CNFDIR := $(NWCHEM_TOP)/src/config +.PHONY: 64_to_32 32_to_64 +64_to_32: + $(CNFDIR)/64_to_32 blas_lapack.h peigs_types.h + +32_to_64: + $(CNFDIR)/32_to_64 blas_lapack.h peigs_types.h From 72d112c23c70ec87a7fb4e9eb6d338c2385f401c Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 16:41:45 -0700 Subject: [PATCH 347/392] fix broken 64_to_32 conversion --- src/peigs/comm/GNUmakefile | 4 ++-- src/peigs/ctof/GNUmakefile | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/peigs/comm/GNUmakefile b/src/peigs/comm/GNUmakefile index d820a6175f..1d451e7400 100644 --- a/src/peigs/comm/GNUmakefile +++ b/src/peigs/comm/GNUmakefile @@ -42,10 +42,10 @@ realclean: CNFDIR := $(NWCHEM_TOP)/src/config .PHONY: 64_to_32 32_to_64 64_to_32: - $(CNFDIR)/64_to_32 "*c *f *F" + $(CNFDIR)/64_to_32 *c *f *F 32_to_64: - $(CNFDIR)/32_to_64 "*c *f *F" + $(CNFDIR)/32_to_64 *c *f *F .SUFFIXES: .o .s .F .f .c diff --git a/src/peigs/ctof/GNUmakefile b/src/peigs/ctof/GNUmakefile index b6f180063b..dde2cb3de3 100644 --- a/src/peigs/ctof/GNUmakefile +++ b/src/peigs/ctof/GNUmakefile @@ -36,10 +36,10 @@ clean: CNFDIR := $(NWCHEM_TOP)/src/config .PHONY: 64_to_32 32_to_64 64_to_32: - $(CNFDIR)/64_to_32 "*c *f *F" + $(CNFDIR)/64_to_32 *c *f *F 32_to_64: - $(CNFDIR)/32_to_64 "*c *f *F" + $(CNFDIR)/32_to_64 *c *f *F .c.o: ; $(peigs_CC) -c $< From f6708cc2b00a5e3581eccbafa43b94c1d33673b6 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:24:44 -0700 Subject: [PATCH 348/392] fix list of files to convert --- src/peigs/comm/GNUmakefile | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/peigs/comm/GNUmakefile b/src/peigs/comm/GNUmakefile index 1d451e7400..70eb1be2ac 100644 --- a/src/peigs/comm/GNUmakefile +++ b/src/peigs/comm/GNUmakefile @@ -42,10 +42,10 @@ realclean: CNFDIR := $(NWCHEM_TOP)/src/config .PHONY: 64_to_32 32_to_64 64_to_32: - $(CNFDIR)/64_to_32 *c *f *F + $(CNFDIR)/64_to_32 *h *F 32_to_64: - $(CNFDIR)/32_to_64 *c *f *F + $(CNFDIR)/32_to_64 *h *F .SUFFIXES: .o .s .F .f .c From b1c9936c43ec60f7a5f307532237344a9fa7b7c0 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:26:23 -0700 Subject: [PATCH 349/392] fix list of files to convert --- src/peigs/ctof/GNUmakefile | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/peigs/ctof/GNUmakefile b/src/peigs/ctof/GNUmakefile index dde2cb3de3..b303c2f000 100644 --- a/src/peigs/ctof/GNUmakefile +++ b/src/peigs/ctof/GNUmakefile @@ -36,10 +36,10 @@ clean: CNFDIR := $(NWCHEM_TOP)/src/config .PHONY: 64_to_32 32_to_64 64_to_32: - $(CNFDIR)/64_to_32 *c *f *F + $(CNFDIR)/64_to_32 *c 32_to_64: - $(CNFDIR)/32_to_64 *c *f *F + $(CNFDIR)/32_to_64 *c .c.o: ; $(peigs_CC) -c $< From 1d22686fb5728408f30a54c274db31d81e4f172d Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 17:26:05 -0700 Subject: [PATCH 350/392] fix broken 64_to_32 conversion --- src/nwdft/libxc/GNUmakefile | 2 +- src/nwdft/lr_tddft/GNUmakefile | 2 +- src/nwdft/scf_dft/GNUmakefile | 3 ++- src/nwdft/xc/GNUmakefile | 2 +- 4 files changed, 5 insertions(+), 4 deletions(-) diff --git a/src/nwdft/libxc/GNUmakefile b/src/nwdft/libxc/GNUmakefile index 7408c3b118..e9dc0d9545 100644 --- a/src/nwdft/libxc/GNUmakefile +++ b/src/nwdft/libxc/GNUmakefile @@ -6,7 +6,7 @@ OBJ = nwchem_libxc_read.o \ nwchem_libxc_util.o OBJ_OPTIMIZE = nwchem_libxc_compute.o -USES_BLAS = nwchem_libxc_compute.o +USES_BLAS = nwchem_libxc_compute.F LIBRARY = libnwdft.a diff --git a/src/nwdft/lr_tddft/GNUmakefile b/src/nwdft/lr_tddft/GNUmakefile index 9344229489..0181cdb3bc 100644 --- a/src/nwdft/lr_tddft/GNUmakefile +++ b/src/nwdft/lr_tddft/GNUmakefile @@ -16,7 +16,7 @@ LIBRARY = libnwdft.a LIB_INCLUDES = -I../include USES_BLAS = tddft_diagon.F tddft_transfm.F tddft_analysis.F tddft_restart.F tddft_civecs_phase.F \ -tddft_fock_fit.F +tddft_fock_fit.F tddft_memory.F LIB_DEFINES = -DDEBUG_PRINT # diff --git a/src/nwdft/scf_dft/GNUmakefile b/src/nwdft/scf_dft/GNUmakefile index 6f295f0d97..c799e292a6 100644 --- a/src/nwdft/scf_dft/GNUmakefile +++ b/src/nwdft/scf_dft/GNUmakefile @@ -48,7 +48,8 @@ LIB_INCLUDES = -I../include -I../grid - USES_BLAS = dft_mxovl.F diis_bld12.F diis_bsolve.F dft_densm.F dft_swapab.F dft_canorg.F cdft_util.F dft_diagn.F dft_spinflip.F + USES_BLAS = dft_mxovl.F diis_bld12.F diis_bsolve.F dft_densm.F dft_swapab.F dft_canorg.F cdft_util.F dft_diagn.F dft_spinflip.F \ + dft_pstat.F HEADERS = dftps.fh dft_fdist.fh dft_conv.fh diff --git a/src/nwdft/xc/GNUmakefile b/src/nwdft/xc/GNUmakefile index b4c5ef7a5a..8cc323c6ca 100644 --- a/src/nwdft/xc/GNUmakefile +++ b/src/nwdft/xc/GNUmakefile @@ -74,7 +74,7 @@ LIB_INCLUDES = -I../include xc_eval_basis.F xc_eval_fnl.F xc_fd.F xc_optc.F xc_atomblock.F scat_mat.F \ xc_replicated.F xc_vdw_main.F xc_vdw_util.F\ xc_3rd_deriv.F xc_hcth.F ts_tf.F xc_xn12.F xc_util.F \ - xc_tabcd_adft.F xc_rhogen_adft.F + xc_tabcd_adft.F xc_rhogen_adft.F xc_getvxc.F xc_lb94.F include ../../config/makefile.h ifeq ($(_FC),ifort) From fdff609f75a922765881949cfdfd85376887d9ba Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:50:45 -0700 Subject: [PATCH 351/392] fix broken 64_to_32 conversion --- src/gradients/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/gradients/GNUmakefile b/src/gradients/GNUmakefile index 1345b49cb4..738a9085c2 100644 --- a/src/gradients/GNUmakefile +++ b/src/gradients/GNUmakefile @@ -4,7 +4,7 @@ grad_dens.o grad_inp.o ga_reorder.o OBJ_OPTIMIZE = grad2.o grad_getdens.o - USES_BLAS = grad2.F ga_reorder.F grad_dens.F + USES_BLAS = grad2.F ga_reorder.F grad_dens.F grad_force.F LIBRARY = libgradients.a From 7abc478332cbf9401f5b38768ddbfe742770882d Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 23:14:16 -0700 Subject: [PATCH 352/392] pkg cleanup for runners --- travis/pkg_cleanup.sh | 21 +++++++++++++++++++++ 1 file changed, 21 insertions(+) create mode 100755 travis/pkg_cleanup.sh diff --git a/travis/pkg_cleanup.sh b/travis/pkg_cleanup.sh new file mode 100755 index 0000000000..306b5b9a27 --- /dev/null +++ b/travis/pkg_cleanup.sh @@ -0,0 +1,21 @@ +#!/usr/bin/env bash +df -h +if [[ $(uname -s) == "Linux" ]]; then +ubuntu_ver=$(cat /etc/os-release | grep VERSION_ID |cut -d \" -f 2) +dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n +sudo apt-get purge -y azure-cli || true +sudo apt-get purge -y google-cloud-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox +sudo apt-get purge -y temurin-17-jdk temurin-11-jdk temurin-8-jdk +if [[ $ubuntu_ver == "20.04" ]]; then +sudo apt-get purge -y llvm-12-dev llvm-11-dev llvm-10-dev +sudo apt-get purge -y hhvm +sudo apt-get purge -y libgl1-mesa-dri +fi +if [[ $ubuntu_ver == "22.04" ]]; then +sudo apt-get purge -y llvm-13-dev llvm-14-dev llvm-15-dev +fi +sudo apt-get -y clean +sudo apt-get autoremove -y +dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n +df -h +fi From 653fd42be224065435ab55b4aa0890cec8416fb5 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 23:14:38 -0700 Subject: [PATCH 353/392] check 64_to_32 conversion --- travis/check_64_to_32.sh | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) create mode 100755 travis/check_64_to_32.sh diff --git a/travis/check_64_to_32.sh b/travis/check_64_to_32.sh new file mode 100755 index 0000000000..5037d69d08 --- /dev/null +++ b/travis/check_64_to_32.sh @@ -0,0 +1,19 @@ +#!/usr/bin/env bash +cd src +make 64_to_32 CONVERT_ALL=y +make 32_to_64 +rm -f diff.out +git diff -U0 . >& diff.out +if [ $(wc -l diff.out | cut -d " " -f 1) != 0 ]; then + cat diff.out + echo "********** check_64_to_32 *********" + echo "********** found missing files ****" + echo "********** from USES_BLAS *********" + grep 'diff --git' diff.out | cut -d ' ' -f 4 | sed -e "s/b\/src/src/" + echo "***********************************" + exit 1 +else + echo "********** check_64_to_32 *********" + echo "********** found no missing files ****" + echo "********** from USES_BLAS *********" +fi From 760722db7c511053259ec86d57ffbc6c379479f1 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 21:25:23 -0700 Subject: [PATCH 354/392] fix broken 64_to_32 conversion --- src/solvation/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/solvation/GNUmakefile b/src/solvation/GNUmakefile index 9dbb778d82..53c1ca08ea 100644 --- a/src/solvation/GNUmakefile +++ b/src/solvation/GNUmakefile @@ -27,7 +27,7 @@ LIB_INCLUDES = -I../nwdft/include -I../ddscf -USES_BLAS = hnd_cosmo_lib.F cosmo_lebedev.F +USES_BLAS = hnd_cosmo_lib.F cosmo_lebedev.F cosmo_thomson.F grad_hnd_cos.F hnd_coschg.F HEADERS = ../property/prop.fh ../property/atomdata.fh cosmoP.fh cosmo_params.fh From d5c2e0643c8e9ac6f73c88fe6ce56b6d57f1cbc1 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 21:32:13 -0700 Subject: [PATCH 355/392] fix broken 64_to_32 conversion --- src/ddscf/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/ddscf/GNUmakefile b/src/ddscf/GNUmakefile index 4b8e956281..be84537843 100644 --- a/src/ddscf/GNUmakefile +++ b/src/ddscf/GNUmakefile @@ -70,7 +70,7 @@ USES_BLAS = ao_fock_2e.F ao_replicated.F fock_2e_file.F fock_2e_slab.F int2e_file.F \ movecs_lock.F movecs_phase.F riscf_fock.F riscf_trans.F rohf_diis.F \ rohf_k2cf.F scf_movecs.F scf_vec_guess.F uhf.F movecs_frag.F localize.F fock_2e.F \ - fock_2e_cam.F int_1e_ga.F movecs_rotate.F vectors.F ga_get2eri.F + fock_2e_cam.F int_1e_ga.F movecs_rotate.F vectors.F ga_get2eri.F cosmo_fock.F fast/cheby.F HEADERS = schwarz.fh cscfps.fh cfock.fh cscf.fh cint2efile.fh cfockmul.fh crohf.fh cosmo.fh cuhf.fh frozemb.fh From dc2bed2417ecab17d70c36a350068bb6b7479836 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 21:41:51 -0700 Subject: [PATCH 356/392] fix broken 64_to_32 conversion --- src/util/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/util/GNUmakefile b/src/util/GNUmakefile index db17f3900f..3a5913724c 100644 --- a/src/util/GNUmakefile +++ b/src/util/GNUmakefile @@ -249,7 +249,7 @@ endif USES_BLAS = util.fh ga_it_lsolve.F ga_maxelt.F ga_mix.F ga_iter_diag.F \ ga_orthog.F dabsmax.F ga_normf.F corr_mk_ref.F ga_it2.F ga_lkain_ext.F util_file_name.F dgefa.f util_patch_test.F stpr_sjacobi.F util_dgeev.F \ - util_test_cholesky.F dfill.F ga_lkain_2cpl3_ext.F ga_it2.F util_poltensor.F util_dpofa.F util_dgedi.F + util_test_cholesky.F dfill.F ga_lkain_2cpl3_ext.F ga_it2.F util_poltensor.F util_dpofa.F util_dgedi.F ma_solve.F zfill.f util_memcpy.c ifdef SPEECH LIB_DEFINES += -DSPEECH From 1260fabcd4136b076d60f7f6bd3c55d7420043a4 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 21:44:46 -0700 Subject: [PATCH 357/392] fix broken 64_to_32 conversion --- src/ccsd/GNUmakefile | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/ccsd/GNUmakefile b/src/ccsd/GNUmakefile index af107225ff..775d30eb4e 100644 --- a/src/ccsd/GNUmakefile +++ b/src/ccsd/GNUmakefile @@ -88,6 +88,11 @@ endif ccsd_mktau_ga.F \ ccden_2pdmb.F \ aoccsd2.F \ + ccsd_fsig1.F \ + ccsd_fsig2.F \ + ccsd_trpdrv_bgp2.F \ + ccsd_trpdrv_offload.F \ + ccsd_trpdrv_openacc.F \ moints_trp.F ifeq ($(TARGET),BGP) From c9c6d623ca7d5d66ce6a0bbca5795aaff789b569 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 21:48:10 -0700 Subject: [PATCH 358/392] fix broken 64_to_32 conversion --- src/dimqm/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/dimqm/GNUmakefile b/src/dimqm/GNUmakefile index 4394a60144..74f8d2967e 100644 --- a/src/dimqm/GNUmakefile +++ b/src/dimqm/GNUmakefile @@ -30,7 +30,7 @@ LIB_INCLUDES = -I../nwdft/include -I../ddscf -I../util -I../nwdft/grid -I../NWints/hondo -USES_BLAS = qmr_real.F dimqm_main.F +USES_BLAS = qmr_real.F dimqm_main.F CubicSpline.F dim_elfcon.F dim_elfder.F dim_tabcd.F qmr_complex.F qmr_seed_complex.F qmr_seed_real.F seeded_qmr_complex.F seeded_qmr_real.F seeded_qmr_real_augment.F HEADERS = dimqm.fh dimqm_constants.fh From b22a3da7fb32871a56dc4e4f758c843af625eb58 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 21:50:43 -0700 Subject: [PATCH 359/392] fix broken 64_to_32 conversion --- src/stepper/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/stepper/GNUmakefile b/src/stepper/GNUmakefile index 30ffb03dac..dae21aee2c 100644 --- a/src/stepper/GNUmakefile +++ b/src/stepper/GNUmakefile @@ -21,7 +21,7 @@ LIBRARY = libstepper.a LIB_TARGETS = - USES_BLAS = stpr_driver.F stpr_mkstep.F stpr_partit.F + USES_BLAS = stpr_driver.F stpr_mkstep.F stpr_partit.F stpr_gh_at.F include ../config/makefile.h include ../config/makelib.h From 6caa2e253a48294cbe2aed5aa620e9461e47aca8 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 21:56:33 -0700 Subject: [PATCH 360/392] fix broken 64_to_32 conversion --- src/cons/GNUmakefile | 1 + 1 file changed, 1 insertion(+) diff --git a/src/cons/GNUmakefile b/src/cons/GNUmakefile index 14b012c5d0..40df689685 100644 --- a/src/cons/GNUmakefile +++ b/src/cons/GNUmakefile @@ -3,6 +3,7 @@ OBJ = cons_input.o cons.o cons_utils.o cons_springs.o cons_rtdb.o cons_data.o + USES_BLAS = cons_data.F From 4e376202a4ff5af72a09d149bf1504665ea834a0 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 22:09:36 -0700 Subject: [PATCH 361/392] fix broken 64_to_32 conversion --- src/selci/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/selci/GNUmakefile b/src/selci/GNUmakefile index a2ae9b43ce..9659367e9f 100644 --- a/src/selci/GNUmakefile +++ b/src/selci/GNUmakefile @@ -40,7 +40,7 @@ selci_hpp.o OBJ_OPTIMIZE = $(UOBJ) $(DVOBJ) $(CIOBJ) $(SELOBJ) $(BLAS) #OBJ = $(UOBJ) $(DVOBJ) $(CIOBJ) $(SELOBJ) $(BLAS) -USES_BLAS = davids.F fcidim.F makeh.F makehs.F makhdb.F tester.F selci_hpp.F +USES_BLAS = davids.F fcidim.F makeh.F makehs.F makhdb.F tester.F selci_hpp.F couple.c include ../config/makefile.h include ../config/makelib.h From c60bbbcc963c1433a82c8df94537b1cbf4e1bda1 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 22:11:54 -0700 Subject: [PATCH 362/392] fix broken 64_to_32 conversion --- src/fft/pfft1.0/pfft/dcopy.F | 83 ------------------------------------ 1 file changed, 83 deletions(-) delete mode 100644 src/fft/pfft1.0/pfft/dcopy.F diff --git a/src/fft/pfft1.0/pfft/dcopy.F b/src/fft/pfft1.0/pfft/dcopy.F deleted file mode 100644 index 207a068dbf..0000000000 --- a/src/fft/pfft1.0/pfft/dcopy.F +++ /dev/null @@ -1,83 +0,0 @@ -* -* $Id$ -* -*====================================================================== -* -* DISCLAIMER -* -* 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. -* -* ACKNOWLEDGMENT -* -* 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. -* -*====================================================================== -* -* -- PFFT routine (version 1.0) -- -* Pacific Northwest Laboratory -* April 5, 1995 -* -*====================================================================== - subroutine dcopy(n,dx,incx,dy,incy) -c -c copies a vector, x, to a vector, y. -c uses unrolled loops for increments equal to one. -c jack dongarra, linpack, 3/11/78. -c modified 12/3/93, array(1) declarations changed to array(*) -c - double precision dx(*),dy(*) - integer i,incx,incy,ix,iy,m,mp1,n -c - if(n.le.0)return - if(incx.eq.1.and.incy.eq.1)go to 20 -c -c code for unequal increments or equal increments -c not equal to 1 -c - ix = 1 - iy = 1 - if(incx.lt.0)ix = (-n+1)*incx + 1 - if(incy.lt.0)iy = (-n+1)*incy + 1 - do 10 i = 1,n - dy(iy) = dx(ix) - ix = ix + incx - iy = iy + incy - 10 continue - return -c -c code for both increments equal to 1 -c -c -c clean-up loop -c - 20 m = mod(n,7) - if( m .eq. 0 ) go to 40 - do 30 i = 1,m - dy(i) = dx(i) - 30 continue - if( n .lt. 7 ) return - 40 mp1 = m + 1 - do 50 i = mp1,n,7 - dy(i) = dx(i) - dy(i + 1) = dx(i + 1) - dy(i + 2) = dx(i + 2) - dy(i + 3) = dx(i + 3) - dy(i + 4) = dx(i + 4) - dy(i + 5) = dx(i + 5) - dy(i + 6) = dx(i + 6) - 50 continue - return - end From e8218c7cd2ce826dd1df726edc8c532d144d2e99 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 22:16:55 -0700 Subject: [PATCH 363/392] fix broken 64_to_32 conversion --- src/rimp2_grad/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/rimp2_grad/GNUmakefile b/src/rimp2_grad/GNUmakefile index d0f3b4d01f..c100f264c3 100644 --- a/src/rimp2_grad/GNUmakefile +++ b/src/rimp2_grad/GNUmakefile @@ -15,7 +15,7 @@ OBJ = rimp2g.o rimp2g_e_mem.o rimp2g_parm.o rimp2g_timers.o driver_e.o \ OBJ_OPTIMIZE = -USES_BLAS = rimp2g_v_e2.F +USES_BLAS = driver_e.F e_final.F mk_w2.F ns2_2e2c.F p2ab.F t_stats.F include ../config/makefile.h include ../config/makelib.h From 5e193b4b9c2978d9319aa93c4b3644f1661b3db0 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 22:18:01 -0700 Subject: [PATCH 364/392] fix broken 64_to_32 conversion --- src/rism/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/rism/GNUmakefile b/src/rism/GNUmakefile index 53e593e3a4..49952a5f5f 100644 --- a/src/rism/GNUmakefile +++ b/src/rism/GNUmakefile @@ -11,7 +11,7 @@ LIBRARY=librism.a HEADERS= -USES_BLAS= +USES_BLAS= task_rism.F include ../config/makefile.h From 30f4ec51a1af7af9c871081583e959c51e0dd699 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 22:24:20 -0700 Subject: [PATCH 365/392] fix broken 64_to_32 conversion --- src/mm/GNUmakefile | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/mm/GNUmakefile b/src/mm/GNUmakefile index 22160cd98b..a3e5313ab2 100644 --- a/src/mm/GNUmakefile +++ b/src/mm/GNUmakefile @@ -1,11 +1,11 @@ # $Id: GNUmakefile 25498 2014-04-18 02:44:47Z d3y133 $ LIBRARY = libmm.a - + OBJ = mm_input.o mm_data.o mm_coords.o mm_vdw.o mm_bond.o mm_bond_coords.o \ mm_link.o mm_geom.o mm_vdw_coords.o mm_bq.o mm_neb.o mm_cons.o - USES_BLAS = mm_input.F - + USES_BLAS = mm_input.F mm_bond.F mm_bond_coords.F mm_data.F mm_geom.F mm_link.F mm_vdw.F mm_vdw_coords.F + HEADERS = mm.fh mm_params.fh include ../config/makefile.h From db5482178f091e37fcd48da3c8f35cd1b0b44b8a Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 22:26:44 -0700 Subject: [PATCH 366/392] fix broken 64_to_32 conversion --- src/geninterface/GNUmakefile | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/geninterface/GNUmakefile b/src/geninterface/GNUmakefile index 93f87ea714..f2cc731c3b 100644 --- a/src/geninterface/GNUmakefile +++ b/src/geninterface/GNUmakefile @@ -6,6 +6,8 @@ OBJ = geninterface.o NWChemWrap.o + USES_BLAS = geninterface.F + HEADERS = geninterface.fh include ../config/makefile.h From 3758d74ea28ecfb55b68a8ec05cbf1f6922fb87b Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 22:28:42 -0700 Subject: [PATCH 367/392] fix broken 64_to_32 conversion --- src/chelp/grid/GNUmakefile | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/chelp/grid/GNUmakefile b/src/chelp/grid/GNUmakefile index fe15c94b06..22b0f5add0 100644 --- a/src/chelp/grid/GNUmakefile +++ b/src/chelp/grid/GNUmakefile @@ -6,6 +6,8 @@ chelp_atom_rad.o\ chelp_grid_data.o +USES_BLAS = chelp_grid.F chelp_grid_data.F + LIBRARY=libchelp.a HEADERS= From c22ab4b50e8d007fc9f8a3c59a0e61c6ff8eb04c Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 22:30:03 -0700 Subject: [PATCH 368/392] fix broken 64_to_32 conversion --- src/ddscf/GNUmakefile | 2 +- src/ddscf/fast/GNUmakefile | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/ddscf/GNUmakefile b/src/ddscf/GNUmakefile index be84537843..ecbb22a7fd 100644 --- a/src/ddscf/GNUmakefile +++ b/src/ddscf/GNUmakefile @@ -70,7 +70,7 @@ USES_BLAS = ao_fock_2e.F ao_replicated.F fock_2e_file.F fock_2e_slab.F int2e_file.F \ movecs_lock.F movecs_phase.F riscf_fock.F riscf_trans.F rohf_diis.F \ rohf_k2cf.F scf_movecs.F scf_vec_guess.F uhf.F movecs_frag.F localize.F fock_2e.F \ - fock_2e_cam.F int_1e_ga.F movecs_rotate.F vectors.F ga_get2eri.F cosmo_fock.F fast/cheby.F + fock_2e_cam.F int_1e_ga.F movecs_rotate.F vectors.F ga_get2eri.F cosmo_fock.F HEADERS = schwarz.fh cscfps.fh cfock.fh cscf.fh cint2efile.fh cfockmul.fh crohf.fh cosmo.fh cuhf.fh frozemb.fh diff --git a/src/ddscf/fast/GNUmakefile b/src/ddscf/fast/GNUmakefile index 79765f511c..746424f95a 100644 --- a/src/ddscf/fast/GNUmakefile +++ b/src/ddscf/fast/GNUmakefile @@ -19,7 +19,7 @@ ifdef TESTING OBJ_OPTIMIZE = endif - USES_BLAS = potential.F pot_shell.F fmm.F newfmm.F testfmm.F cart_trans.F xlm_poles.F fastj.F solver.F + USES_BLAS = potential.F pot_shell.F fmm.F newfmm.F testfmm.F cart_trans.F xlm_poles.F fastj.F solver.F cheby.F LIB_TARGETS = solver testcheby testcarttrans testfmm From 76be5b2a02ad1c25dc2a6154c548abb4ceb408fc Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 22:34:03 -0700 Subject: [PATCH 369/392] fix broken 64_to_32 conversion --- src/cckohn/GNUmakefile | 2 +- src/cckohn/bessel/GNUmakefile | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/cckohn/GNUmakefile b/src/cckohn/GNUmakefile index 6cebc52131..2a67deee47 100644 --- a/src/cckohn/GNUmakefile +++ b/src/cckohn/GNUmakefile @@ -7,7 +7,7 @@ OBJ = cckohn.o cckohn_input.o cknew.o obftrans.o hbftrans.o \ bforthog.o fforth1.o fforth2.o denom.o top.o OBJ_OPTIMIZE = -USES_BLAS = +USES_BLAS = cknew.F SUBDIRS = bessel diff --git a/src/cckohn/bessel/GNUmakefile b/src/cckohn/bessel/GNUmakefile index 8507a7efa3..b5a4f26511 100644 --- a/src/cckohn/bessel/GNUmakefile +++ b/src/cckohn/bessel/GNUmakefile @@ -9,7 +9,7 @@ OBJ_OPTIMIZE = LIBRARY = libcckohn.a -USES_BLAS = +USES_BLAS = ubesplg.F include ../../config/makefile.h include ../../config/makelib.h From a18cc5382f9e5ea082dac6a361247772c67a941b Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 22:36:15 -0700 Subject: [PATCH 370/392] fix broken 64_to_32 conversion --- src/develop/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/develop/GNUmakefile b/src/develop/GNUmakefile index dc584a359c..665f2d48aa 100644 --- a/src/develop/GNUmakefile +++ b/src/develop/GNUmakefile @@ -11,7 +11,7 @@ LIBRARY = libtest.a -USES_BLAS = raktest.F rak20.F rak21.F rak22.F rak23.F jvltest.F rjhtrans.F cct_UHF.F rak25.F rak26.F rak27.F rak29.F rak30.F +USES_BLAS = raktest.F rak20.F rak21.F rak22.F rak23.F jvltest.F rjhtrans.F cct_UHF.F rak25.F rak26.F rak27.F rak29.F rak30.F jantest.F kgdtest.F uccsdtest.F include ../config/makefile.h include ../config/makelib.h From ab17ffdc90ecced3be752b6682803c8529dcdf81 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:51:27 -0700 Subject: [PATCH 371/392] fix broken 64_to_32 conversion --- src/nwpw/band/lib/psi/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwpw/band/lib/psi/GNUmakefile b/src/nwpw/band/lib/psi/GNUmakefile index f8a17b8e1c..45283f5a9b 100644 --- a/src/nwpw/band/lib/psi/GNUmakefile +++ b/src/nwpw/band/lib/psi/GNUmakefile @@ -29,7 +29,7 @@ LIBRARY = libband.a - USES_BLAS = cpsi.F c_geodesic.F c_geodesic2.F cpsi_lmbda.F cpsi_lmbda2.F BGrsm.F cpsi_KS.F cpsi_read.F cpsi_write.F v_cpsi_read.F v_cpsi_write.F + USES_BLAS = cpsi.F c_geodesic.F c_geodesic2.F cpsi_lmbda.F cpsi_lmbda2.F BGrsm.F cpsi_KS.F cpsi_read.F cpsi_write.F v_cpsi_read.F v_cpsi_write.F c_rho_symmetrizer.F LIB_DEFINES = From f420302b79f5dc620584673bccc15fdde986bf0a Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:51:56 -0700 Subject: [PATCH 372/392] fix broken 64_to_32 conversion --- src/nwpw/nwpwlib/ion/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwpw/nwpwlib/ion/GNUmakefile b/src/nwpw/nwpwlib/ion/GNUmakefile index 980e57cd11..ea3c6e9d22 100644 --- a/src/nwpw/nwpwlib/ion/GNUmakefile +++ b/src/nwpw/nwpwlib/ion/GNUmakefile @@ -23,7 +23,7 @@ LIBRARY = libnwpwlib.a - USES_BLAS = ion.F fcoord.f incell1.f incell2.f incell3.f unfold.f seperate_molpsp.F seperate_pointcharge.F ion_FixIon.F + USES_BLAS = ion.F fcoord.f incell1.f incell2.f incell3.f unfold.f seperate_molpsp.F seperate_pointcharge.F ion_FixIon.F ion_scaling_atoms.F LIB_DEFINES = From 572c55594d269d8f926026df9e2fc0e02b4a069b Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:52:37 -0700 Subject: [PATCH 373/392] fix broken 64_to_32 conversion --- src/nwpw/nwpwlib/utilities/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwpw/nwpwlib/utilities/GNUmakefile b/src/nwpw/nwpwlib/utilities/GNUmakefile index 31220a29f3..fcfe8dc049 100644 --- a/src/nwpw/nwpwlib/utilities/GNUmakefile +++ b/src/nwpw/nwpwlib/utilities/GNUmakefile @@ -53,7 +53,7 @@ LIBRARY = libnwpwlib.a - USES_BLAS = auto_corr.F matrix.f nwpw_scf_mixing.F kerker_G.F cell.F cellgeometry.F nwpw_list.F cpsi_data.F psi_data.F nwpw_diis.F nwpw_kain.F nwpw_matrix_invert.F generate_unfolded_xyz.F nwpw_fftpack3d.F + USES_BLAS = auto_corr.F matrix.f nwpw_scf_mixing.F kerker_G.F cell.F cellgeometry.F nwpw_list.F cpsi_data.F psi_data.F nwpw_diis.F nwpw_kain.F nwpw_matrix_invert.F generate_unfolded_xyz.F nwpw_fftpack3d.F nwpw_kbpp_ray.F paw_utilities/nwpw_compcharge2.F task_paulsmatrix.F LIB_DEFINES = From 549a4482bad4395ec420237ab7f9fe5539ce60e7 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:53:03 -0700 Subject: [PATCH 374/392] fix broken 64_to_32 conversion --- src/nwpw/pspw/charge/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwpw/pspw/charge/GNUmakefile b/src/nwpw/pspw/charge/GNUmakefile index 2551d2a5e4..867e2ba02a 100644 --- a/src/nwpw/pspw/charge/GNUmakefile +++ b/src/nwpw/pspw/charge/GNUmakefile @@ -9,7 +9,7 @@ LIBRARY = libpspw.a - USES_BLAS = pspw_charge.F pspw_efield.F + USES_BLAS = pspw_charge.F pspw_efield.F pspw_cosmo.F LIB_DEFINES = LIB_INCLUDES = From b6350f8262a9803f6d8775561ab9fce222cdcd04 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:53:39 -0700 Subject: [PATCH 375/392] fix broken 64_to_32 conversion --- src/nwpw/pspw/cpsd/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwpw/pspw/cpsd/GNUmakefile b/src/nwpw/pspw/cpsd/GNUmakefile index 1b2681be5b..ea123eb0c3 100644 --- a/src/nwpw/pspw/cpsd/GNUmakefile +++ b/src/nwpw/pspw/cpsd/GNUmakefile @@ -25,7 +25,7 @@ USES_BLAS = psi_lmbda.f psi_lmbda2.f psi_lmbda3.f psi_lmbda_sic.f psi_lmbda_paw.f \ inner_loop.F inner_loop_md.F cpsdv5.F cpmdv5.F psi_lmbda2.f psi_lmbda_omp.F \ - mmsdv1.F inner_loop_qmmm_step.F cpmd_qmmm_start.F cpmd_qmmm_stop.F mm_loop.F pspw_et.F + mmsdv1.F inner_loop_qmmm_step.F cpmd_qmmm_start.F cpmd_qmmm_stop.F mm_loop.F pspw_et.F cprmdv1.F inner_loop_cprmd.F runsocket.F LIB_DEFINES = From 3919f6e2da683a2ee3aa9f5f0aab532581f75d24 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:54:04 -0700 Subject: [PATCH 376/392] fix broken 64_to_32 conversion --- src/nwpw/pspw/lib/exchange-correlation/vdw-DF/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/GNUmakefile b/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/GNUmakefile index 126d5fa1d8..35431a25b8 100644 --- a/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/GNUmakefile +++ b/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/GNUmakefile @@ -12,7 +12,7 @@ LIBRARY = libpspw.a - USES_BLAS = vdw-DF.F + USES_BLAS = vdw-DF.F vdw_DF_kernel.F LIB_DEFINES = From 80860936dc61933e4a82180d38602e7b5891c6cf Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:54:31 -0700 Subject: [PATCH 377/392] fix broken 64_to_32 conversion --- src/nwpw/pspw/makepsi/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwpw/pspw/makepsi/GNUmakefile b/src/nwpw/pspw/makepsi/GNUmakefile index 308f46eb3d..4d70c3b23f 100644 --- a/src/nwpw/pspw/makepsi/GNUmakefile +++ b/src/nwpw/pspw/makepsi/GNUmakefile @@ -33,7 +33,7 @@ LIBRARY = libpspw.a - USES_BLAS = wvfnc_init.F v_wvfnc_init.F wvfnc_expander.F v_wvfnc_new.F wvfnc_new.F silvestrelli_minimize.F expand_cell.F wvfnc_expand_cell.F band_reformat_c_wvfnc.F wvfnc_adjust.F silvestrelli_minimize_old.F makenodefunctions.F pspw_wannier2.F + USES_BLAS = wvfnc_init.F v_wvfnc_init.F wvfnc_expander.F v_wvfnc_new.F wvfnc_new.F silvestrelli_minimize.F expand_cell.F wvfnc_expand_cell.F band_reformat_c_wvfnc.F wvfnc_adjust.F silvestrelli_minimize_old.F makenodefunctions.F pspw_wannier2.F pspw_wannier.F LIB_DEFINES = From d7fabd04f8e1d29f95b9cf90c27256cedab6b415 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:54:55 -0700 Subject: [PATCH 378/392] fix broken 64_to_32 conversion --- src/tce/ccsd/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/tce/ccsd/GNUmakefile b/src/tce/ccsd/GNUmakefile index 5a0c2edb7f..6dad7050c3 100644 --- a/src/tce/ccsd/GNUmakefile +++ b/src/tce/ccsd/GNUmakefile @@ -13,7 +13,7 @@ LIBRARY = libtce.a USES_BLAS = ccsd_e.F ccsd_t1.F ccsd_t2.F cc2_t1.F cc2_t2.F \ ccsd_1prdm_hh.F ccsd_1prdm_hp.F ccsd_1prdm_ph.F \ ccsd_1prdm_pp.F ccsd_1prdm.F \ - icsd_t1.F icsd_t2.F ccsd_t2_8.F + icsd_t1.F icsd_t2.F ccsd_t2_8.F ccsd_kernels.F sd_t2_8_loops.F LIB_DEFINES = -DDEBUG_PRINT From 7d1e73ba4b7a2db6b3890353ad8dada5a1ab7292 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:57:09 -0700 Subject: [PATCH 379/392] fix broken 64_to_32 conversion --- src/tce/ducc/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/tce/ducc/GNUmakefile b/src/tce/ducc/GNUmakefile index 2ee55a2972..948d3bb0cd 100644 --- a/src/tce/ducc/GNUmakefile +++ b/src/tce/ducc/GNUmakefile @@ -5,7 +5,7 @@ LIB_INCLUDES = -I../include LIBRARY = libtce.a -USES_BLAS = rot_vir.F +USES_BLAS = rot_vir.F map_hcore.F LIB_DEFINES = -DDEBUG_PRINT From 1df2c321d1fbbd6efdc61eca349d52f7482386ad Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:58:13 -0700 Subject: [PATCH 380/392] fix broken 64_to_32 conversion --- src/tce/cr-eomccsd_t/GNUmakefile | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/tce/cr-eomccsd_t/GNUmakefile b/src/tce/cr-eomccsd_t/GNUmakefile index c5e760f7fd..8b55ff0b24 100644 --- a/src/tce/cr-eomccsd_t/GNUmakefile +++ b/src/tce/cr-eomccsd_t/GNUmakefile @@ -195,12 +195,12 @@ nr0.F \ q3rexpt2.F \ t2t12.F \ creomccsd_t_n2_mem.F \ -cr_eomccsd_t.F\ -q3rexpt2_6dts.F\ -creomccsd_t_n2_mem_6dts.F\ -cr_eomccsd_t_6dts.F\ -cr_ccsd_t_N_6dts.F\ -cr_ccsd_t_E_6dts.F\ +cr_eomccsd_t.F \ +q3rexpt2_6dts.F \ +creomccsd_t_n2_mem_6dts.F \ +cr_eomccsd_t_6dts.F \ +cr_ccsd_t_N_6dts.F \ +cr_ccsd_t_E_6dts.F \ cr_eomccsd_t_6dts_d4d5_parallel.F From 234031d0486ca64b720af8b8e2774dfcefbb90e3 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 18:08:20 -0700 Subject: [PATCH 381/392] commit d265284a5ee2af838380ec7e4eaad11524acebfb not needed --- src/gradients/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/gradients/GNUmakefile b/src/gradients/GNUmakefile index 738a9085c2..1345b49cb4 100644 --- a/src/gradients/GNUmakefile +++ b/src/gradients/GNUmakefile @@ -4,7 +4,7 @@ grad_dens.o grad_inp.o ga_reorder.o OBJ_OPTIMIZE = grad2.o grad_getdens.o - USES_BLAS = grad2.F ga_reorder.F grad_dens.F grad_force.F + USES_BLAS = grad2.F ga_reorder.F grad_dens.F LIBRARY = libgradients.a From 6dd8888710c4b32d326943a065e4a07f924495c3 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 14:00:52 -0700 Subject: [PATCH 382/392] fix git file mode --- src/tce/cr-eomccsd_t/cr_ccsd_t_E_6dts.F | 0 src/tce/cr-eomccsd_t/cr_ccsd_t_N_6dts.F | 0 src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts.F | 0 src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts_d4d5_parallel.F | 0 src/tce/cr-eomccsd_t/creomccsd_t_n2_mem_6dts.F | 0 src/tce/cr-eomccsd_t/q3rexpt2_6dts.F | 0 6 files changed, 0 insertions(+), 0 deletions(-) mode change 100755 => 100644 src/tce/cr-eomccsd_t/cr_ccsd_t_E_6dts.F mode change 100755 => 100644 src/tce/cr-eomccsd_t/cr_ccsd_t_N_6dts.F mode change 100755 => 100644 src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts.F mode change 100755 => 100644 src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts_d4d5_parallel.F mode change 100755 => 100644 src/tce/cr-eomccsd_t/creomccsd_t_n2_mem_6dts.F mode change 100755 => 100644 src/tce/cr-eomccsd_t/q3rexpt2_6dts.F diff --git a/src/tce/cr-eomccsd_t/cr_ccsd_t_E_6dts.F b/src/tce/cr-eomccsd_t/cr_ccsd_t_E_6dts.F old mode 100755 new mode 100644 diff --git a/src/tce/cr-eomccsd_t/cr_ccsd_t_N_6dts.F b/src/tce/cr-eomccsd_t/cr_ccsd_t_N_6dts.F old mode 100755 new mode 100644 diff --git a/src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts.F b/src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts.F old mode 100755 new mode 100644 diff --git a/src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts_d4d5_parallel.F b/src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts_d4d5_parallel.F old mode 100755 new mode 100644 diff --git a/src/tce/cr-eomccsd_t/creomccsd_t_n2_mem_6dts.F b/src/tce/cr-eomccsd_t/creomccsd_t_n2_mem_6dts.F old mode 100755 new mode 100644 diff --git a/src/tce/cr-eomccsd_t/q3rexpt2_6dts.F b/src/tce/cr-eomccsd_t/q3rexpt2_6dts.F old mode 100755 new mode 100644 From 531cb0a724714dc2d00ea812094fb5e8903e1696 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 23:15:00 -0700 Subject: [PATCH 383/392] check 64_to_32 conversion action --- .github/workflows/check_64_to_32.yml | 37 ++++++++++++++++++++++++++++ 1 file changed, 37 insertions(+) create mode 100644 .github/workflows/check_64_to_32.yml diff --git a/.github/workflows/check_64_to_32.yml b/.github/workflows/check_64_to_32.yml new file mode 100644 index 0000000000..27e2bcb260 --- /dev/null +++ b/.github/workflows/check_64_to_32.yml @@ -0,0 +1,37 @@ +name: check_64_to_32 + +on: + push: + paths-ignore: + - .gitlab-ci.yml + pull_request: + release: + schedule: + - cron: '0 0 * * SUN' + repository_dispatch: + types: [backend_automation] + workflow_dispatch: +jobs: + check: + if: | + github.event_name == 'schedule' || + (!contains(github.event.head_commit.message, 'ci skip')) + runs-on: ubuntu + steps: + - name: pkg cleanup + run: | + ./travis/pkg_cleanup.sh + shell: bash + - name: Checkout code + uses: actions/checkout@v4 + with: + show-progress: + fetch-depth: 200 + - name: check + run: | + ./travis/check_64_to_32.sh + + + + + From c1e55c243550f649c0afdb1935c49780cb2ed74f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= Date: Wed, 25 Oct 2023 10:09:41 -0700 Subject: [PATCH 384/392] fix runs on [ci skip] --- .github/workflows/check_64_to_32.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/check_64_to_32.yml b/.github/workflows/check_64_to_32.yml index 27e2bcb260..5c2ff9183a 100644 --- a/.github/workflows/check_64_to_32.yml +++ b/.github/workflows/check_64_to_32.yml @@ -16,7 +16,7 @@ jobs: if: | github.event_name == 'schedule' || (!contains(github.event.head_commit.message, 'ci skip')) - runs-on: ubuntu + runs-on: ubuntu-latest steps: - name: pkg cleanup run: | From b4e7268c86a39a148918e0d6d2ff308827d40510 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 10:11:19 -0700 Subject: [PATCH 385/392] clone depth set to 1 --- .github/workflows/check_64_to_32.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/check_64_to_32.yml b/.github/workflows/check_64_to_32.yml index 5c2ff9183a..1aad3d004b 100644 --- a/.github/workflows/check_64_to_32.yml +++ b/.github/workflows/check_64_to_32.yml @@ -26,7 +26,7 @@ jobs: uses: actions/checkout@v4 with: show-progress: - fetch-depth: 200 + fetch-depth: 1 - name: check run: | ./travis/check_64_to_32.sh From d2307966fb47d05e16e0d9959caf932190252c35 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 10:12:53 -0700 Subject: [PATCH 386/392] debug cleanup --- .github/workflows/check_64_to_32.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.github/workflows/check_64_to_32.yml b/.github/workflows/check_64_to_32.yml index 1aad3d004b..48f378d466 100644 --- a/.github/workflows/check_64_to_32.yml +++ b/.github/workflows/check_64_to_32.yml @@ -20,6 +20,8 @@ jobs: steps: - name: pkg cleanup run: | + ls -lrt + ls -lrt || true ./travis/pkg_cleanup.sh shell: bash - name: Checkout code From bf6f4591f4aae586113da9eb161f233a653d1a4f Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 10:14:55 -0700 Subject: [PATCH 387/392] move cleanup after code checkout --- .github/workflows/check_64_to_32.yml | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/.github/workflows/check_64_to_32.yml b/.github/workflows/check_64_to_32.yml index 48f378d466..7553348e19 100644 --- a/.github/workflows/check_64_to_32.yml +++ b/.github/workflows/check_64_to_32.yml @@ -18,17 +18,17 @@ jobs: (!contains(github.event.head_commit.message, 'ci skip')) runs-on: ubuntu-latest steps: - - name: pkg cleanup - run: | - ls -lrt - ls -lrt || true - ./travis/pkg_cleanup.sh - shell: bash - name: Checkout code uses: actions/checkout@v4 with: show-progress: fetch-depth: 1 + - name: pkg cleanup + run: | + ls -lrt + ls -lrt travis || true + ./travis/pkg_cleanup.sh + shell: bash - name: check run: | ./travis/check_64_to_32.sh From 8b2ed80269a8d0407272bba08801633e937dd759 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 10:20:52 -0700 Subject: [PATCH 388/392] install mpich --- travis/check_64_to_32.sh | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/travis/check_64_to_32.sh b/travis/check_64_to_32.sh index 5037d69d08..3e3aa0e122 100755 --- a/travis/check_64_to_32.sh +++ b/travis/check_64_to_32.sh @@ -1,5 +1,9 @@ #!/usr/bin/env bash +sudo apt-get install -y mpich libmpich-dev +export NWCHEM_TOP=`pwd` +export USE_MPI=1 cd src +make nwchem_config NWCHEM_MODULES="all python" make 64_to_32 CONVERT_ALL=y make 32_to_64 rm -f diff.out From fe1aaa0380170e4fbdc241bcf64f85d3ff143c7c Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 26 Oct 2023 16:54:51 -0700 Subject: [PATCH 389/392] scalapack: fix for 32-bit integers --- src/tools/get-tools-github | 4 ++ src/tools/scalapacki4_patch.sh | 75 ++++++++++++++++++++++++++++++++++ 2 files changed, 79 insertions(+) create mode 100755 src/tools/scalapacki4_patch.sh diff --git a/src/tools/get-tools-github b/src/tools/get-tools-github index 61f60d369c..9c1641187f 100755 --- a/src/tools/get-tools-github +++ b/src/tools/get-tools-github @@ -205,6 +205,10 @@ if [[ -d "ga-5.8.2" ]]; then ./gamalloc_patch.sh $GA_DIR ./peigstubs_patch.sh $GA_DIR ./mpipr-too-many_patch.sh $GA_DIR + ./scalapacki4_patch.sh $GA_DIR + if [ $(uname -s) != "Darwin" ]; then + ./autoconf_patch.sh $GA_DIR + fi echo patched touch ga-5.8.2/patched581 fi diff --git a/src/tools/scalapacki4_patch.sh b/src/tools/scalapacki4_patch.sh new file mode 100755 index 0000000000..a9a5f9113f --- /dev/null +++ b/src/tools/scalapacki4_patch.sh @@ -0,0 +1,75 @@ +#!/usr/bin/env bash +rm -f scalapacki4.patch +cat > scalapacki4.patch < Date: Mon, 30 Oct 2023 11:10:47 -0700 Subject: [PATCH 390/392] more 32-bit integer fixes for big-endiand archs --- src/tools/ga_diag_seg_i4_patch.sh | 35 +++++++++++++++++++++++++++++++ src/tools/get-tools-github | 1 + 2 files changed, 36 insertions(+) create mode 100755 src/tools/ga_diag_seg_i4_patch.sh diff --git a/src/tools/ga_diag_seg_i4_patch.sh b/src/tools/ga_diag_seg_i4_patch.sh new file mode 100755 index 0000000000..479d419347 --- /dev/null +++ b/src/tools/ga_diag_seg_i4_patch.sh @@ -0,0 +1,35 @@ +#!/usr/bin/env bash +rm -f ga_diag_seg_i4.patch +cat > ga_diag_seg_i4.patch < Date: Mon, 30 Oct 2023 11:14:18 -0700 Subject: [PATCH 391/392] replaced TCGMSG and MPI calls with GA calls to avoid 32-bit integer issues --- src/nwpw/nwpwlib/Parallel/Parallel-mpi.F | 15 ++++++++++----- 1 file changed, 10 insertions(+), 5 deletions(-) diff --git a/src/nwpw/nwpwlib/Parallel/Parallel-mpi.F b/src/nwpw/nwpwlib/Parallel/Parallel-mpi.F index e8a1d9e414..c2e652b998 100644 --- a/src/nwpw/nwpwlib/Parallel/Parallel-mpi.F +++ b/src/nwpw/nwpwlib/Parallel/Parallel-mpi.F @@ -55,7 +55,8 @@ ccc#include "ga_mpi.fh" * **** local variables **** integer MASTER parameter (MASTER=0) - integer i,mpierr,mygroup,myio,mydepth + integer i,mygroup,myio,mydepth + integer*4 mpierr character*50 nwfilename character*7 c_index_name external c_index_name @@ -100,8 +101,13 @@ c call MPI_COMM_SIZE(MPI_COMM_WORLD,np,mpierr) #ifdef USE_SUBGROUPS #ifdef GA_DEV +#if 0 call MPI_COMM_RANK(comm_world,taskid,mpierr) call MPI_COMM_SIZE(comm_world,np,mpierr) +#else + np = ga_nnodes() + taskid = ga_nodeid() +#endif mydepth = util_sgroup_depth() mygroup = util_sgroup_mygroup() if ((taskid.eq.MASTER).and.(mydepth.gt.0)) then @@ -109,13 +115,12 @@ c call MPI_COMM_SIZE(MPI_COMM_WORLD,np,mpierr) > "nwpw"//c_index_name(mygroup)//".output") end if #else - np = nnodes() - taskid = nodeid() + taskid = ga_nodeid() #endif #else - np = nnodes() - taskid = nodeid() + np = ga_nnodes() + taskid = ga_nodeid() #endif From b9ed7637eb8eb4a927fd8142e72698dbef396491 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 3 Nov 2023 13:43:52 -0700 Subject: [PATCH 392/392] 7.2.2 --- src/config/makefile.h | 2 +- src/nwchem.F | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index e326eac0b3..fd4008e6e4 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -19,7 +19,7 @@ # For development tree #RELEASE := # For current release tree -RELEASE := 7.2.1 +RELEASE := 7.2.2 # ifndef NWCHEM_TOP diff --git a/src/nwchem.F b/src/nwchem.F index 3874454179..f18f3fb8ee 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) 7.2.1 +C> \mainpage Northwest Computational Chemistry Package (NWChem) 7.2.2 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) 7.2.1', + $ 'Northwest Computational Chemistry Package (NWChem) 7.2.2', $ 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 7.2.1' + $ ' Version 7.2.2' call ecce_print_version(compiled(1:inp_strlen(compiled))) C If ( Inp_StrLen(BatchID) .gt. 0) then

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