From aa86432ec6a6b8d173feebf50cc6c98202915fe6 Mon Sep 17 00:00:00 2001 From: Massimiliano Culpo Date: Fri, 21 Oct 2016 16:32:52 +0200 Subject: patch directive : fixed retrieval from urls ( fixes #1584 ) (#2039) * patch directive : fixed retrieval from urls fixes #1584 - add support for 'gz' archives - fixed bugs with URL patches - updated nwchem * patch directive : added checksum to UrlPatch - refactored classes in patch.py - updated nwchem * patch directive : added caching --- .../builtin/packages/nwchem/Config_libs66.patch | 46 - .../builtin/packages/nwchem/Gcc6_macs_optfix.patch | 40 - .../builtin/packages/nwchem/Gcc6_optfix.patch | 21 - .../builtin/packages/nwchem/Util_getppn.patch | 15 - .../builtin/packages/nwchem/Util_gnumakefile.patch | 21 - .../builtin/packages/nwchem/cosmo_dftprint.patch | 26 - .../builtin/packages/nwchem/cosmo_meminit.patch | 172 - .../builtin/packages/nwchem/dplot_tolrho.patch | 45 - .../builtin/packages/nwchem/driver_smalleig.patch | 13 - .../repos/builtin/packages/nwchem/ga_argv.patch | 24 - .../repos/builtin/packages/nwchem/ga_defs.patch | 25 - var/spack/repos/builtin/packages/nwchem/package.py | 47 +- .../builtin/packages/nwchem/raman_displ.patch | 311 - .../builtin/packages/nwchem/sym_abelian.patch | 18 - .../builtin/packages/nwchem/tddft_mxvec20.patch | 6858 -------------------- .../builtin/packages/nwchem/tools_lib64.patch | 14 - .../repos/builtin/packages/nwchem/txs_gcc6.patch | 551 -- .../repos/builtin/packages/nwchem/xccvs98.patch | 54 - .../repos/builtin/packages/nwchem/zgesdv.patch | 55 - 19 files changed, 27 insertions(+), 8329 deletions(-) delete mode 100755 var/spack/repos/builtin/packages/nwchem/Config_libs66.patch delete mode 100644 var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch delete mode 100755 var/spack/repos/builtin/packages/nwchem/Gcc6_optfix.patch delete mode 100644 var/spack/repos/builtin/packages/nwchem/Util_getppn.patch delete mode 100755 var/spack/repos/builtin/packages/nwchem/Util_gnumakefile.patch delete mode 100755 var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch delete mode 100755 var/spack/repos/builtin/packages/nwchem/cosmo_meminit.patch delete mode 100755 var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch delete mode 100755 var/spack/repos/builtin/packages/nwchem/driver_smalleig.patch delete mode 100755 var/spack/repos/builtin/packages/nwchem/ga_argv.patch delete mode 100755 var/spack/repos/builtin/packages/nwchem/ga_defs.patch delete mode 100755 var/spack/repos/builtin/packages/nwchem/raman_displ.patch delete mode 100755 var/spack/repos/builtin/packages/nwchem/sym_abelian.patch delete mode 100755 var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch delete mode 100755 var/spack/repos/builtin/packages/nwchem/tools_lib64.patch delete mode 100755 var/spack/repos/builtin/packages/nwchem/txs_gcc6.patch delete mode 100755 var/spack/repos/builtin/packages/nwchem/xccvs98.patch delete mode 100755 var/spack/repos/builtin/packages/nwchem/zgesdv.patch (limited to 'var') diff --git a/var/spack/repos/builtin/packages/nwchem/Config_libs66.patch b/var/spack/repos/builtin/packages/nwchem/Config_libs66.patch deleted file mode 100755 index eda3c42ca9..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/Config_libs66.patch +++ /dev/null @@ -1,46 +0,0 @@ -Index: src/config/makefile.h -=================================================================== ---- src/config/makefile.h (revision 27729) -+++ src/config/makefile.h (revision 27844) -@@ -2257,11 +2258,7 @@ - DEFINES += -DFDIST - endif - --_TOOLS_BUILD= $(shell [ -e ${NWCHEM_TOP}/src/tools/build/config.h ] && cat ${NWCHEM_TOP}/src/tools/build/config.h | awk ' /HAVE_SQRT/ {print "Y"}') -- --ifeq ($(_TOOLS_BUILD),Y) - _USE_SCALAPACK = $(shell cat ${NWCHEM_TOP}/src/tools/build/config.h | awk ' /HAVE_SCALAPACK\ 1/ {print "Y"}') --endif - - ifeq ($(_USE_SCALAPACK),Y) - DEFINES += -DSCALAPACK -@@ -2286,8 +2283,8 @@ - -brename:.pdgetrf_,.pdgetrf \ - -brename:.pdgetrs_,.pdgetrs - endif -- CORE_LIBS += $(ELPA) $(SCALAPACK) $(PBLAS) $(BLACS) - endif -+ CORE_LIBS += $(ELPA) $(SCALAPACK) - - ifdef USE_64TO32 - CORE_LIBS += -l64to32 -@@ -2436,18 +2433,11 @@ - DEFINES += -DUSE_F90_ALLOCATABLE - endif - --ifeq ($(_TOOLS_BUILD),Y) - # lower level libs used by communication libraries - COMM_LIBS= $(shell grep ARMCI_NETWORK_LIBS\ = ${NWCHEM_TOP}/src/tools/build/Makefile | cut -b 22-) - COMM_LIBS += $(shell grep ARMCI_NETWORK_LDFLAGS\ = ${NWCHEM_TOP}/src/tools/build/Makefile | cut -b 24-) - #comex bit --HAVE_COMEX = $(shell [ -e ${NWCHEM_TOP}/src/tools/build/comex/config.h ] && cat ${NWCHEM_TOP}/src/tools/build/comex/config.h| grep COMEX_NETWORK| awk ' / 1/ {print "Y"}') --ifeq ($(HAVE_COMEX),Y) --COMM_LIBS += $(shell grep LIBS\ = ${NWCHEM_TOP}/src/tools/build/comex/Makefile|grep -v _LIBS| cut -b 8-) --#we often need pthread, let's add it --COMM_LIBS += -lpthread --endif --endif -+COMM_LIBS += $(shell [ -e ${NWCHEM_TOP}/src/tools/build/comex/config.h ] && grep LIBS\ = ${NWCHEM_TOP}/src/tools/build/comex/Makefile|grep -v _LIBS| cut -b 8-) -lpthread - ifdef COMM_LIBS - CORE_LIBS += $(COMM_LIBS) - endif diff --git a/var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch b/var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch deleted file mode 100644 index 6d903923b5..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch +++ /dev/null @@ -1,40 +0,0 @@ -Index: src/config/makefile.h -=================================================================== ---- src/config/makefile.h (revision 28470) -+++ src/config/makefile.h (revision 28471) -@@ -910,6 +910,7 @@ - GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24) - GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true) - GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true) -+ GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true) - endif - ifeq ($(GNU_GE_4_6),true) - DEFINES += -DGCC46 -@@ -921,6 +922,9 @@ - - FOPTIONS += -Warray-bounds - endif -+ ifeq ($(GNU_GE_6),true) -+ FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks -+ endif - ifdef USE_OPENMP - FOPTIONS += -fopenmp - LDOPTIONS += -fopenmp -@@ -1067,6 +1071,7 @@ - GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24) - GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true) - GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true) -+ GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true) - ifeq ($(GNU_GE_4_6),true) - DEFINES += -DGCC46 - endif -@@ -1076,6 +1081,9 @@ - #gone FFLAGS_FORGA += -fno-aggressive-loop-optimizations - FOPTIONS += -Warray-bounds - endif # GNU_GE_4_8 -+ ifeq ($(GNU_GE_6),true) -+ FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks -+ endif - endif # GNUMAJOR - - ifdef USE_OPENMP diff --git a/var/spack/repos/builtin/packages/nwchem/Gcc6_optfix.patch b/var/spack/repos/builtin/packages/nwchem/Gcc6_optfix.patch deleted file mode 100755 index 20964015a7..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/Gcc6_optfix.patch +++ /dev/null @@ -1,21 +0,0 @@ ---- src/config/makefile.h.orig 2016-07-22 08:45:52.100229544 -0700 -+++ src/config/makefile.h 2016-07-22 08:49:00.321422169 -0700 -@@ -1565,6 +1565,7 @@ - GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true) - GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true) - endif -+ GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true) - ifeq ($(GNU_GE_4_6),true) - DEFINES += -DGCC46 - endif -@@ -1942,6 +1943,10 @@ - FOPTIMIZE += -O3 - FOPTIMIZE += -mfpmath=sse -ffast-math - FOPTIMIZE += -fprefetch-loop-arrays #-ftree-loop-linear -+ ifeq ($(GNU_GE_6),true) -+ FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks -+ endif -+ - ifeq ($(GNU_GE_4_8),true) - FOPTIMIZE += -ftree-vectorize -fopt-info-vec - endif diff --git a/var/spack/repos/builtin/packages/nwchem/Util_getppn.patch b/var/spack/repos/builtin/packages/nwchem/Util_getppn.patch deleted file mode 100644 index 5bc7607050..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/Util_getppn.patch +++ /dev/null @@ -1,15 +0,0 @@ -Index: src/util/util_getppn.c -=================================================================== ---- src/util/util_getppn.c (revision 27443) -+++ src/util/util_getppn.c (working copy) -@@ -32,7 +33,9 @@ - void FATR util_getppn_(Integer *ppn_out){ - - #if defined(__bgq__) -- *ppn_out = Kernel_ProcessCount(); -+ *ppn_out = (Integer) Kernel_ProcessCount(); -+ return; -+ if(0) { - #elif MPI_VERSION >= 3 - - int err; diff --git a/var/spack/repos/builtin/packages/nwchem/Util_gnumakefile.patch b/var/spack/repos/builtin/packages/nwchem/Util_gnumakefile.patch deleted file mode 100755 index 44005c0af3..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/Util_gnumakefile.patch +++ /dev/null @@ -1,21 +0,0 @@ -Index: src/util/GNUmakefile -=================================================================== ---- src/util/GNUmakefile (revision 27774) -+++ src/util/GNUmakefile (revision 27782) -@@ -234,7 +234,7 @@ - - USES_BLAS = util.fh ga_it_lsolve.F ga_maxelt.F ga_mix.F ga_iter_diag.F \ - ga_orthog.F dabsmax.F ga_normf.F corr_mk_ref.F ga_it2.F ga_lkain_ext.F util_file_name.F dgefa.f util_patch_test.F stpr_sjacobi.F util_dgeev.F \ -- util_test_cholesky.F -+ util_test_cholesky.F dfill.f ga_lkain_2cpl3_ext.F ga_it2.F - - ifdef SPEECH - LIB_DEFINES += -DSPEECH -@@ -254,6 +254,7 @@ - ifeq ($(TARGET),$(findstring $(TARGET),BGL BGP BGQ)) - DEFINES += -DNEED_LOC - LIB_DEFINES += -DNO_UTIL_TESTS -+LIB_DEFINES += -I/bgsys/drivers/ppcfloor/firmware/include -I/bgsys/drivers/ppcfloor/spi/include/kernel - endif - - ifdef SLURM diff --git a/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch b/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch deleted file mode 100755 index 81061a983a..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch +++ /dev/null @@ -1,26 +0,0 @@ -Index: src/nwdft/scf_dft/dft_scf.F -=================================================================== ---- src/nwdft/scf_dft/dft_scf.F (revision 28116) -+++ src/nwdft/scf_dft/dft_scf.F (revision 28117) -@@ -1884,6 +1884,13 @@ - if (abs(Edisp).gt.0.0d0) then - write(LuOut,224)Edisp - endif -+ if (cosmo_on.and.cosmo_phase.eq.2) then -+ if (do_cosmo_smd) then -+ write(LuOut,225) ecosmo+gcds -+ else -+ write(LuOut,225) ecosmo -+ end if -+ endif - if (do_zora) write(luout,2221) ener_scal - write(luout,2222) rho_n - write(luout,2223) dft_time -@@ -2457,6 +2464,7 @@ - & ' Correlation energy =', f22.12/ - & ' Nuclear repulsion energy =', f22.12/) - 224 format(' Dispersion correction =', f22.12/) -+ 225 format(' COSMO energy =', f22.12/) - c - 2221 format(' Scaling correction =', f22.12/) - 2222 format(' Numeric. integr. density =', f22.12/) diff --git a/var/spack/repos/builtin/packages/nwchem/cosmo_meminit.patch b/var/spack/repos/builtin/packages/nwchem/cosmo_meminit.patch deleted file mode 100755 index 2f56e268ab..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/cosmo_meminit.patch +++ /dev/null @@ -1,172 +0,0 @@ -Index: src/solvation/hnd_cosmo_lib.F -=================================================================== ---- src/solvation/hnd_cosmo_lib.F (revision 27880) -+++ src/solvation/hnd_cosmo_lib.F (revision 27881) -@@ -92,26 +92,32 @@ - c & i_init,init)) - c & call errquit('hnd_cosset, malloc of init failed',911,MA_ERR) - c -- stat = .true. -- stat = stat.and.ma_push_get(mt_dbl,3*nat,"xyzatm",l_i10,i10) -- stat = stat.and.ma_push_get(mt_dbl, nat,"ratm",l_i20,i20) -- stat = stat.and.ma_push_get(mt_int, nat,"nspa",l_i30,i30) -- stat = stat.and.ma_push_get(mt_int, nat,"nppa",l_i40,i40) -- stat = stat.and.ma_push_get(mt_int,3*mxface,"ijkfac",l_i50,i50) -- stat = stat.and.ma_push_get(mt_dbl,3*mxface,"xyzseg",l_i60,i60) -- stat = stat.and.ma_push_get(mt_int, mxface,"ijkseg",l_i70,i70) -- stat = stat.and.ma_push_get(mt_log, mxface*nat,"insseg", -- & l_i80,i80) -- stat = stat.and.ma_push_get(mt_dbl,3*mxface*nat,"xyzspa", -- & l_i90,i90) -- stat = stat.and.ma_push_get(mt_int, mxface*nat,"ijkspa", -- & l_i100,i100) -- stat = stat.and.ma_push_get(mt_int, mxface*nat,"numpps", -- & l_i110,i110) -- stat = stat.and.ma_push_get(mt_dbl,3*mxapex ,"apex", -- & l_i120,i120) -- stat = stat.and.ma_push_get(mt_dbl, mxface*nat,"xyzff", -- & l_i130,i130) -+ if(.not.ma_push_get(mt_dbl,3*nat,"xyzatm",l_i10,i10)) -+ c call errquit('hndcosset: not enuf mem',0,MA_ERR) -+ if(.not.ma_push_get(mt_dbl, nat,"ratm",l_i20,i20)) -+ c call errquit('hndcosset: not enuf mem',1,MA_ERR) -+ if(.not.ma_push_get(mt_int, nat,"nspa",l_i30,i30)) -+ c call errquit('hndcosset: not enuf mem',2,MA_ERR) -+ if(.not.ma_push_get(mt_int, nat,"nppa",l_i40,i40)) -+ c call errquit('hndcosset: not enuf mem',3,MA_ERR) -+ if(.not.ma_push_get(mt_int,3*mxface,"ijkfac",l_i50,i50)) -+ c call errquit('hndcosset: not enuf mem',4,MA_ERR) -+ if(.not.ma_push_get(mt_dbl,3*mxface,"xyzseg",l_i60,i60)) -+ c call errquit('hndcosset: not enuf mem',5,MA_ERR) -+ if(.not.ma_push_get(mt_int, mxface,"ijkseg",l_i70,i70)) -+ c call errquit('hndcosset: not enuf mem',6,MA_ERR) -+ if(.not.ma_push_get(mt_log, mxface*nat,"insseg",l_i80,i80)) -+ c call errquit('hndcosset: not enuf mem',7,MA_ERR) -+ if(.not.ma_push_get(mt_dbl,3*mxface*nat,"xyzspa",l_i90,i90)) -+ c call errquit('hndcosset: not enuf mem',8,MA_ERR) -+ if(.not.ma_push_get(mt_int, mxface*nat,"ijkspa",l_i100,i100)) -+ c call errquit('hndcosset: not enuf mem',9,MA_ERR) -+ if(.not.ma_push_get(mt_int, mxface*nat,"numpps",l_i110,i110)) -+ c call errquit('hndcosset: not enuf mem',10,MA_ERR) -+ if(.not.ma_push_get(mt_dbl,3*mxapex ,"apex",l_i120,i120)) -+ c call errquit('hndcosset: not enuf mem',11,MA_ERR) -+ if(.not.ma_push_get(mt_dbl, mxface*nat,"xyzff",l_i130,i130)) -+ c call errquit('hndcosset: not enuf mem',12,MA_ERR) - c i10 =init ! xyzatm(3,nat) - c i20 =i10 +3*nat ! ratm( nat) - c i30 =i20 + nat ! nspa( nat) -@@ -129,9 +135,10 @@ - c - call hnd_cossrf(nat,c,radius,nat,mxface,mxapex, - 1 dbl_mb(i10),dbl_mb(i20),int_mb(i30),int_mb(i40), -- 2 int_mb(i50),dbl_mb(i60),int_mb(i70), -- 3 log_mb(i80),dbl_mb(i90),int_mb(i100),int_mb(i110), -+ 2 int_mb(i50),dbl_mb(i60),int_mb(i70),log_mb(i80), -+ 3 dbl_mb(i90),int_mb(i100),int_mb(i110), - 4 dbl_mb(i120),dbl_mb(i130),rtdb) -+ - c - c ----- release memory block ----- - c -@@ -157,7 +164,7 @@ - #include "global.fh" - #include "stdio.fh" - #include "cosmoP.fh" --c -+#include "mafdecls.fh" - integer rtdb, nat - integer mxatm - integer mxfac -@@ -261,6 +268,7 @@ - c - c ----- create -solvent accessible surface- of the molecule ----- - c -+ - call hnd_cossas(nat,xyzatm,ratm,mxatm, - 1 nspa,nppa,xyzspa,ijkspa, - 2 nseg,nfac,xyzseg,ijkseg,insseg, -@@ -366,6 +374,7 @@ - #include "stdio.fh" - #include "bq.fh" - #include "prop.fh" -+cnew - #include "cosmoP.fh" - c - integer rtdb !< [Input] The RTDB handle -@@ -410,7 +419,6 @@ - integer numpps( mxface,mxatom) - double precision xyzff( mxface,mxatom) - double precision zero, one -- data zero /0.0d+00/ - data one /1.0d+00/ - integer l_efcc, k_efcc, l_efcs, k_efcs, l_efcz, k_efcz - integer l_efclb, k_efclb, k_efciat, l_efciat -@@ -464,7 +472,7 @@ - do i=1,mxface - ijkspa(i,iat)=0 - numpps(i,iat)=0 -- xyzff(i,iat)=zero -+ xyzff(i,iat)=0d0 - enddo - enddo - c -@@ -473,7 +481,7 @@ - c - do iat=1,nat - c -- if(ratm(iat).ne.zero) then -+ if(ratm(iat).ne.0d0) then - do iseg=1,nseg - ijkspa(iseg,iat)=ijkseg(iseg) - xyzff(iseg,iat)=one -@@ -515,7 +523,7 @@ - enddo - endif - else if (do_cosmo_model.eq.DO_COSMO_YK) then -- if((jat.ne.iat).and.(ratm(jat).ne.zero) -+ if((jat.ne.iat).and.(ratm(jat).ne.0d0) - 1 .and.(dij.lt.(ratm(iat)+rout(jat)))) then - do iseg=1,nseg - dum=dist(xyzspa(1,iseg,iat), -@@ -615,7 +623,7 @@ - c - nefc = 0 - do iat=1,nat -- if(ratm(iat).ne.zero) then -+ if(ratm(iat).ne.0d0) then - do iseg=1,nseg - if(.not.insseg(iseg,iat)) nefc = nefc+1 - enddo -@@ -639,11 +647,11 @@ - c save segment surfaces - c save segment to atom mapping - c -- srfmol=zero -- volmol=zero -+ srfmol=0d0 -+ volmol=0d0 - ief =0 - do iat=1,nat -- if(ratm(iat).ne.zero) then -+ if(ratm(iat).ne.0d0) then - if (do_cosmo_model.eq.DO_COSMO_KS) then - ratm_real=ratm(iat)-rsolv/bohr - else if (do_cosmo_model.eq.DO_COSMO_YK) then -@@ -720,7 +728,7 @@ - endif - c - do ief=1,nefc -- dbl_mb(k_efcz+ief-1)=zero -+ dbl_mb(k_efcz+ief-1)=0d0 - enddo - do ief=1,nefc - byte_mb(k_efclb+(ief-1)*8)=' ' -@@ -877,6 +885,8 @@ - implicit double precision (a-h,o-z) - #include "global.fh" - #include "stdio.fh" -+cnew -+#include "cosmoP.fh" - c - c ----- starting from -icosahedron- ----- - c diff --git a/var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch b/var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch deleted file mode 100755 index 39db87ea7d..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch +++ /dev/null @@ -1,45 +0,0 @@ -Index: src/dplot/dplot_input.F -=================================================================== ---- src/dplot/dplot_input.F (revision 27986) -+++ src/dplot/dplot_input.F (revision 27987) -@@ -63,6 +63,7 @@ - iroot = 1 - ltransden = .true. - ldiffden = .false. -+ tol_rho = 1d-40 - c - c try to get a scf movecs - c -@@ -263,10 +264,10 @@ - goto 10 - c - 1998 continue -- tol_rho = 1d-15 - If (.not. inp_f(tol_rho)) - & Call ErrQuit('DPlot_Input: failed to read tol_rho',0, - & INPUT_ERR) -+ tol_rho=max(1d-99,tol_rho) - goto 10 - c - 1999 continue -Index: src/dplot/dplot_dump.F -=================================================================== ---- src/dplot/dplot_dump.F (revision 27986) -+++ src/dplot/dplot_dump.F (revision 27987) -@@ -90,7 +90,7 @@ - . No_Of_Spacings(3)) - 99498 format(6E13.5) - enddo -- else -+ else - Do i = 1, nGrid - Write(Out_Unit,'(f15.10)')values(i) - End Do -@@ -107,6 +107,7 @@ - End Do - AppCh = Sum*Volume - Write(LuOut,*) -+ Write(LuOut,'(a,e30.5)')' Tol_rho = ',tol_rho - Write(LuOut,'(a,f30.5)')' Sum of elements = ',sum - Write(LuOut,'(a,f30.5)')' Integration volume = ',volume - Write(LuOut,'(a,f30.5)')' Integrated Charge = ',AppCh diff --git a/var/spack/repos/builtin/packages/nwchem/driver_smalleig.patch b/var/spack/repos/builtin/packages/nwchem/driver_smalleig.patch deleted file mode 100755 index 24c777d78d..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/driver_smalleig.patch +++ /dev/null @@ -1,13 +0,0 @@ -Index: src/driver/opt_drv.F -=================================================================== ---- src/driver/opt_drv.F (revision 28005) -+++ src/driver/opt_drv.F (revision 28006) -@@ -1641,7 +1641,7 @@ - double precision lattice(6), scaler(3) ! periodic scaling - double precision dum1,dum2,dum3 - double precision smalleig -- parameter (smalleig = 1.0d-4) -+ parameter (smalleig = 1.0d-8) - logical geom_print_zmatrix - external geom_print_zmatrix - logical ophigh diff --git a/var/spack/repos/builtin/packages/nwchem/ga_argv.patch b/var/spack/repos/builtin/packages/nwchem/ga_argv.patch deleted file mode 100755 index ba13484f7e..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/ga_argv.patch +++ /dev/null @@ -1,24 +0,0 @@ -Index: src/tools/ga-5-4/gaf2c/gaf2c.c -=================================================================== ---- src/tools/ga-5-4/gaf2c/gaf2c.c (revision 10630) -+++ src/tools/ga-5-4/gaf2c/gaf2c.c (revision 10631) -@@ -106,6 +106,7 @@ - } - *argc = iargc; - *argv = iargv; -+ iargv[iargc] = 0; - } - - -Index: src/tools/ga-5-4/tcgmsg/fapi.c -=================================================================== ---- src/tools/ga-5-4/tcgmsg/fapi.c (revision 10630) -+++ src/tools/ga-5-4/tcgmsg/fapi.c (revision 10631) -@@ -197,6 +197,7 @@ - argv[i] = strdup(arg); - } - -+ argv[argc] = 0; - tcgi_pbegin(argc, argv); - free(argv); - } diff --git a/var/spack/repos/builtin/packages/nwchem/ga_defs.patch b/var/spack/repos/builtin/packages/nwchem/ga_defs.patch deleted file mode 100755 index f7fc469665..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/ga_defs.patch +++ /dev/null @@ -1,25 +0,0 @@ -Index: src/util/util_mpinap.c -=================================================================== ---- src/util/util_mpinap.c (revision 28079) -+++ src/util/util_mpinap.c (revision 28083) -@@ -17,7 +17,7 @@ - #ifdef MPI - MPI_Comm_rank(MPI_COMM_WORLD,&myid); - #else -- myid=ga_nodeid_(); -+ myid=GA_Nodeid(); - #endif - sleeptime=(myid+1)/((long) *factor); - #ifdef DEBUG -Index: src/util/util_getppn.c -=================================================================== ---- src/util/util_getppn.c (revision 28079) -+++ src/util/util_getppn.c (revision 28083) -@@ -8,6 +8,7 @@ - #include - #include - #include "ga.h" -+#include "ga-mpi.h" - #include "typesf2c.h" - - #if defined(__bgq__) diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index b15c1c02fd..a8b9f3d3e2 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -44,26 +44,33 @@ class Nwchem(Package): depends_on('python@2.7:2.8', type=nolink) # patches for 6.6-27746: - # TODO: add support for achived patches, i.e. - # http://www.nwchem-sw.org/images/Tddft_mxvec20.patch.gz - patch('Config_libs66.patch', when='@6.6', level=0) - patch('Gcc6_optfix.patch', when='@6.6', level=0) - patch('Util_gnumakefile.patch', when='@6.6', level=0) - patch('cosmo_dftprint.patch', when='@6.6', level=0) - patch('cosmo_meminit.patch', when='@6.6', level=0) - patch('dplot_tolrho.patch', when='@6.6', level=0) - patch('driver_smalleig.patch', when='@6.6', level=0) - patch('ga_argv.patch', when='@6.6', level=0) - patch('ga_defs.patch', when='@6.6', level=0) - patch('raman_displ.patch', when='@6.6', level=0) - patch('sym_abelian.patch', when='@6.6', level=0) - patch('tddft_mxvec20.patch', when='@6.6', level=0) - patch('tools_lib64.patch', when='@6.6', level=0) - patch('txs_gcc6.patch', when='@6.6', level=0) - patch('Util_getppn.patch', when='@6.6', level=0) - patch('xccvs98.patch', when='@6.6', level=0) - patch('zgesdv.patch', when='@6.6', level=0) - patch('Gcc6_macs_optfix.patch', when='@6.6', level=0) + urls_for_patches = { + '@6.6': [ + ('http://www.nwchem-sw.org/images/Tddft_mxvec20.patch.gz', 'f91c6a04df56e228fe946291d2f38c9a'), + ('http://www.nwchem-sw.org/images/Tools_lib64.patch.gz', 'b71e8dbad27f1c97b60a53ec34d3f6e0'), + ('http://www.nwchem-sw.org/images/Config_libs66.patch.gz', 'cc4be792e7b5128c3f9b7b1167ade2cf'), + ('http://www.nwchem-sw.org/images/Cosmo_meminit.patch.gz', '1d94685bf3b72d8ecd40c46334348ca7'), + ('http://www.nwchem-sw.org/images/Sym_abelian.patch.gz', 'b19cade61c787916a73a4aaf6e2445d6'), + ('http://www.nwchem-sw.org/images/Xccvs98.patch.gz', 'b9aecc516a3551dcf871cb2f066598cb'), + ('http://www.nwchem-sw.org/images/Dplot_tolrho.patch.gz', '0a5bdad63d2d0ffe46b28db7ad6d9cec'), + ('http://www.nwchem-sw.org/images/Driver_smalleig.patch.gz', 'c3f609947220c0adb524b02c316b5564'), + ('http://www.nwchem-sw.org/images/Ga_argv.patch.gz', '7a665c981cfc17187455e1826f095f6f'), + ('http://www.nwchem-sw.org/images/Raman_displ.patch.gz', 'ed334ca0b2fe81ce103ef8cada990c4c'), + ('http://www.nwchem-sw.org/images/Ga_defs.patch.gz', '0c3cab4d5cbef5acac16ffc5e6f869ef'), + ('http://www.nwchem-sw.org/images/Zgesvd.patch.gz', '8fd5a11622968ef4351bd3d5cddce8f2'), + ('http://www.nwchem-sw.org/images/Cosmo_dftprint.patch.gz', '64dcf27f3c6ced2cadfb504fa66e9d08'), + ('http://www.nwchem-sw.org/images/Txs_gcc6.patch.gz', '56595a7252da051da13f94edc54fe059'), + ('http://www.nwchem-sw.org/images/Gcc6_optfix.patch.gz', 'c6642c21363c09223784b47b8636047d'), + ('http://www.nwchem-sw.org/images/Util_gnumakefile.patch.gz', 'af74ea2e32088030137001ce5cb047c5'), + ('http://www.nwchem-sw.org/images/Util_getppn.patch.gz', '8dec8ee198bf5ec4c3a22a6dbf31683c'), + ('http://www.nwchem-sw.org/images/Gcc6_macs_optfix.patch.gz', 'a891a2713aac8b0423c8096461c243eb'), + ('http://www.nwchem-sw.org/images/Notdir_fc.patch.gz', '2dc997d4ab3719ac7964201adbc6fd79') + ] + } + # Iterate over patches + for condition, urls in urls_for_patches.iteritems(): + for url, md5 in urls: + patch(url, when=condition, level=0, md5=md5) def install(self, spec, prefix): scalapack = spec['scalapack'].scalapack_libs diff --git a/var/spack/repos/builtin/packages/nwchem/raman_displ.patch b/var/spack/repos/builtin/packages/nwchem/raman_displ.patch deleted file mode 100755 index 7ff9b65ea5..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/raman_displ.patch +++ /dev/null @@ -1,311 +0,0 @@ -Index: src/property/raman_input.F -=================================================================== ---- src/property/raman_input.F (revision 28032) -+++ src/property/raman_input.F (revision 28033) -@@ -47,6 +47,7 @@ - c - c set some defaults - c -+ field=' ' - plot = 'normal' ! normal or resonance - line = 'lorentzian' ! lorentzian (l) or gaussian (g) lineshape - width = 20.0D+00 ! full-width at half maximum (FWHM) in 1/cm -@@ -54,7 +55,6 @@ - hyperraman = .false. ! flag to calculate hyperaman terms - vroa = .false. ! flag to calculate vibrational raman spec - rmmodes = 0 -- first = 7 - last = 10000 - low = 0.0D+00 - high = 100000.0D+00 -@@ -132,9 +132,9 @@ - else if(inp_compare(.false.,'first',test)) then - if(.not. inp_i(first)) - $ call errquit(pname//'missing value for first',911, INPUT_ERR) -- if (.not. rtdb_put(rtdb,'raman:first',mt_int,1,first)) -- $ call errquit(pname//'rtdb put failed',0, RTDB_ERR) --c --- determine first normal mode to use --- -+c --- not setting default here, it will be set later after -+c frequency calculation has been done so we know if we have -+c a linear molecule or not - else if(inp_compare(.false.,'last',test)) then - if(.not. inp_i(last)) ! FA-06-16-12 bug-fixed (BEF: first AFT: last) - $ call errquit(pname//'missing value for last',911, INPUT_ERR) -Index: src/property/task_raman.F -=================================================================== ---- src/property/task_raman.F (revision 28032) -+++ src/property/task_raman.F (revision 28033) -@@ -59,6 +59,7 @@ - - integer j,pos,first0 ! FA-06-15-12 - logical preraman ! FA-06-18-12 -+ logical linear - - character*32 pname - -@@ -107,6 +108,12 @@ - $ call errquit(pname//'rtdb_put freq_done',911, RTDB_ERR) - endif - c -+c --------Figure out if molecule is linear------------ -+ -+c if vib module doesn't list molecule as linear, assume it is not -+ if (.not. rtdb_get(rtdb,'vib:linear',mt_log,1,linear)) -+ $ linear=.false. -+c - c --------Create/load reference geometry to get the number of atoms------------ - - if (.not.geom_create(geom,'geometry')) call errquit -@@ -116,7 +123,11 @@ - if (.not. geom_ncent(geom,nat)) - & call errquit(pname//'geom_ncent failed?',3, GEOM_ERR) - nc = nat*3 -- rmmodes = nc-6 -+ if (linear) then -+ rmmodes = nc-5 -+ else -+ rmmodes = nc-6 -+ end if - - c if (ga_nodeid().eq.0) then - c write(*,1) nat,nc,rmmodes -@@ -146,8 +157,13 @@ - $ low = 0.0D+00 ! lowest wavenumber normal mode to use - if (.not. rtdb_get(rtdb,'raman:high',mt_dbl,1,high)) - $ high = 100000.0D+00 ! Highest wavenumber normal mode to use -- if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) -- $ first = 7 ! first normal mode to use -+ if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) then -+ if (linear) then -+ first = 6 ! first normal mode to use -+ else -+ first = 7 ! first normal mode to use -+ end if -+ end if - if (.not. rtdb_get(rtdb,'raman:last',mt_int,1,last)) - $ last = 10000 ! last normal mode to use - if (.not. rtdb_get(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) -@@ -156,7 +172,11 @@ - $ vroa = .false. ! # flag to calculate vibrational - if (.not. rtdb_get(rtdb,'raman:preraman',mt_log,1,preraman)) - $ preraman = .false. ! # flag to do task_freq() and leave -- first0=7 ! constant -+ if (linear) then -+ first0=6 ! constant -+ else -+ first0=7 ! constant -+ end if - c ======== FA-debug =============== START - c if (ga_nodeid().eq.0) then - c write(*,2) plot,line,width,step_size,steps -@@ -172,8 +192,13 @@ - rmmodes = nc - c - c --- in case we want overide the defaults for modes to include --- -- if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) -- $ first = 7 ! srtep size for displacement along modes -+ if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) then -+ if (linear) then -+ first = 6 ! srtep size for displacement along modes -+ else -+ first = 7 ! srtep size for displacement along modes -+ end if -+ end if - endif - c - c ----------alocate space for freq and normal modes---------------------------- -@@ -294,7 +319,7 @@ - c ------------enough setup really do the calculation------------------------ - if (.not.preraman) then - call task_raman_doit(rtdb,geom,nc,nat, -- & first0, ! = 7 constant -+ & first0, ! = 6 or 7 - & first,last,rmmodes, - & steps,nfreq,plot,line,width, - & step_size, -@@ -336,7 +361,7 @@ - c - c == perform raman calculation == - subroutine task_raman_doit(rtdb,geom,nc,nat, -- & first0, ! = 7 constant -+ & first0, ! = 6 or 7 - & first,last,rmmodes, - & steps,nfreq, - & plot,line,width, -@@ -495,7 +520,7 @@ - & lbl_raman, ! in: raman label - & begin, ! in: - & last, ! in: -- & first0, ! in: = 7 constant -+ & first0, ! in: = 6 or 7 - & eigenvecs, ! in: hessian data (modes) - & eigenvals, ! in: hessian data (frequencies) - & mass, ! in: mass(i) i=1,nat -@@ -519,7 +544,7 @@ - & lbl_raman, ! in: raman label - & mode_ini, ! in: - & mode_end, ! in: -- & first0, ! in: = 7 constant -+ & first0, ! in: = 6 or 7 - & eigenvecs, ! in: hessian data (modes) - & eigenvals, ! in: hessian data (frequencies) - & mass, ! in: mass(i) i=1,nat -@@ -541,7 +566,7 @@ - & lbl_raman, ! in: raman label - & begin, ! in: starting mode - & last, ! in: ending mode -- & first0, ! in: = 7 constant -+ & first0, ! in: = 6 or 7 - & eigenvecs, ! in: hessian data (modes) - & eigenvals, ! in: hessian data (frequencies) - & mass, ! in: mass(i) i=1,nat -@@ -596,7 +621,7 @@ - & rmmodes, ! in: total nr. modes - & rminfo, ! in: stores raman info - & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms) -- & first0, ! in: = 7 constant -+ & first0, ! in: = 6 or 7 - & eigenvecs, ! in: hessian data (modes) - & eigenvals, ! in: hessian data (frequencies) - & mass, ! in: mass(i) i=1,nat -@@ -757,7 +782,8 @@ - & step_size, - & rminfo, - & eigenvecs, -- & mass) -+ & mass, -+ & first0) - c ======== FA: Writing to file rminfo ========= START - c if (ga_nodeid().eq.0) - c & write(*,*) 'BEF raman_write() ...' -@@ -783,7 +809,7 @@ - & lbl_raman, ! in: raman label - & begin, ! in: starting mode - & last, ! in: ending mode -- & first0, ! in: = 7 constant -+ & first0, ! in: = 6 or 7 - & eigenvecs, ! in: hessian data (modes) - & eigenvals, ! in: hessian data (frequencies) - & mass, ! in: mass(i) i=1,nat -@@ -890,7 +916,7 @@ - & rmmodes, ! in: total nr. modes - & rminfo, ! in: stores raman info - & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms) -- & first0, ! in: = 7 constant -+ & first0, ! in: = 6 or 7 - & eigenvecs, ! in: hessian data (modes) - & eigenvals, ! in: hessian data (frequencies) - & mass, ! in: mass(i) i=1,nat -@@ -915,7 +941,7 @@ - & lbl_raman, ! in: raman label - & mode_ini, ! in: - & mode_end, ! in: -- & first0, ! in: = 7 constant -+ & first0, ! in: = 6 or 7 - & eigenvecs, ! in: hessian data (modes) - & eigenvals, ! in: hessian data (frequencies) - & mass, ! in: mass(i) i=1,nat -@@ -1036,7 +1062,7 @@ - & rmmodes, ! in: total nr. modes - & rminfo, ! in: stores raman info - & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms) -- & first0, ! in: = 7 constant -+ & first0, ! in: = 6 or 7 - & eigenvecs, ! in: hessian data (modes) - & eigenvals, ! in: hessian data (frequencies) - & mass, ! in: mass(i) i=1,nat -@@ -1058,7 +1084,7 @@ - & lbl_raman, ! in: raman label - & begin, ! in: - & last, ! in: -- & first0, ! in: = 7 constant -+ & first0, ! in: = 6 or 7 - & eigenvecs, ! in: hessian data (modes) - & eigenvals, ! in: hessian data (frequencies) - & mass, ! in: mass(i) i=1,nat -@@ -1139,7 +1165,7 @@ - & rmmodes, ! in: total nr. modes - & rminfo, ! in: stores raman info - & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms) -- & first0, ! in: = 7 constant -+ & first0, ! in: = 6 or 7 - & eigenvecs, ! in: hessian data (modes) - & eigenvals, ! in: hessian data (frequencies) - & mass, ! in: mass(i) i=1,nat -Index: src/property/raman.F -=================================================================== ---- src/property/raman.F (revision 28032) -+++ src/property/raman.F (revision 28033) -@@ -29,8 +29,8 @@ - integer rtdb ! [input] rtdb handle - integer natom ! [input] number of atoms - integer nat3 ! [input] 3*number of atoms -- integer first ! first mode to consider in aoresponse (default =7 ramana =1 hyperraman) -- integer tmpmode ! set to fill rminfo from 1 ( not 7 for raman calc) -+ integer first ! first mode to consider in aoresponse (default =6 or 7 raman =1 hyperraman) -+ integer tmpmode ! set to fill rminfo from 1 ( not 6 or 7 for raman calc) - integer rmmodes ! # of raman active modes - - double precision rminfo(rmmodes,4) ! data for raman spec -@@ -41,6 +41,10 @@ - double precision ncoords(3,natom) ! [scratch] coords after step - double precision steps(3,natom) ! [scratch] step generated by vector and scaled - c -+ double precision length_of_step, scale -+ double precision ddot -+ external ddot -+c - parameter (bohr2ang=0.52917724924D+00) ! CONVERSION OF BOHR to ANGSTROMS - c -------------determine sign of the step--------------------------------- - if (iii.eq.1) then -@@ -57,13 +61,16 @@ - c & i4,',',i4,',',i4,',',i4,',',f15.8,')') - c ======= FA-check rminfo(x,1) ======== END - c -------------------------------------------------------------------- -- ivec = 1 -- do iatom = 1,natom -- do ixyz = 1,3 -- steps(ixyz,iatom)=sign*step_size*eigenvecs(ivec,imode) -- ivec = ivec + 1 -- enddo ! ixyz -- enddo ! iatom -+ ivec = 1 -+ do iatom = 1,natom -+ do ixyz = 1,3 -+ steps(ixyz,iatom)=eigenvecs(ivec,imode) -+ ivec = ivec + 1 -+ enddo ! ixyz -+ enddo ! iatom -+ length_of_step = sqrt(ddot(nat3,steps,1,steps,1)) -+ scale = sign*step_size/length_of_step -+ call dscal(nat3,scale,steps,1) - - call daxpy(nat3,1.0d00,steps,1,ncoords,1) ! mult coords - if (.not. geom_cart_coords_set(geom,ncoords)) -@@ -85,7 +92,8 @@ - & step_size,! in : step of finite differencing - & rminfo, ! in : Raman data - & eigenvecs,! in : normal modes eigenvectors (nat3,nat3) -- & mass) ! in : mass -+ & mass, ! in : mass -+ & first0) ! in : first nonzero mode (6 or 7) - c - c Authors: Jonathan Mullin, Northwestern University (ver 1: Jan. 2011) - c Fredy W. Aquino, Northwestern University (ver 2: Oct. 2012) -@@ -108,6 +116,7 @@ - integer imode ! mode # - integer natom ! [input] number of atoms - integer nat3 ! [input] 3*number of atoms -+ integer first0 ! [input] first nonzero mode (6 or 7) - c - double precision rminfo(rmmodes,4) ! raman data - double precision step_size,stepsize ! [input] step of finite differencing -@@ -134,7 +143,7 @@ - call dfill(3*natom,0.0D+00,tmode,1) ! - c zero - stepsize = zero -- m = imode - 6 -+ m = imode - first0 + 1 - j=1 - i=1 - ar2 = zero ! alpha real diff --git a/var/spack/repos/builtin/packages/nwchem/sym_abelian.patch b/var/spack/repos/builtin/packages/nwchem/sym_abelian.patch deleted file mode 100755 index 8db21440db..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/sym_abelian.patch +++ /dev/null @@ -1,18 +0,0 @@ -Index: src/symmetry/sym_abelian.F -=================================================================== ---- src/symmetry/sym_abelian.F (revision 27901) -+++ src/symmetry/sym_abelian.F (revision 27902) -@@ -10,9 +10,11 @@ - c - character*8 group - integer nab, ind -- parameter (nab = 8) -+ parameter (nab = 18) - character*4 ab(nab) -- data ab/ 'C1','Cs','Ci','C2','D2','C2v','C2h','D2h'/ -+ data ab/ 'C1','Cs','Ci','C2','D2','C2v','C2h','D2h', -+ C 'C3','C4','C5','C6','C7','C8', -+ C 'C3h','C4h','C5h','C6h'/ - c - call sym_group_name(geom, group) - c diff --git a/var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch b/var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch deleted file mode 100755 index 26a85820db..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch +++ /dev/null @@ -1,6858 +0,0 @@ -Index: QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw -=================================================================== ---- QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw (revision 27754) -+++ QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw (revision 27755) -@@ -32,7 +32,7 @@ - cis - nroots 10 - #print convergence --maxvecs 20 -+#maxvecs 20 - end - - task tddft energy -@@ -42,7 +42,7 @@ - algorithm 3 - nroots 10 - #print convergence --maxvecs 20 -+#maxvecs 20 - end - - task tddft energy -@@ -50,7 +50,7 @@ - tddft - nroots 9 - #print convergence --maxvecs 36 -+#maxvecs 36 - end - - task tddft energy -@@ -59,7 +59,7 @@ - algorithm 3 - nroots 9 - #print convergence --maxvecs 36 -+#maxvecs 36 - end - - task tddft energy -Index: QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out -=================================================================== ---- QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out (revision 27754) -+++ QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out (revision 27755) -@@ -75,7 +75,7 @@ - - - -- Northwest Computational Chemistry Package (NWChem) 6.0 -+ Northwest Computational Chemistry Package (NWChem) 6.6 - ------------------------------------------------------ - - -@@ -83,7 +83,7 @@ - Pacific Northwest National Laboratory - Richland, WA 99352 - -- Copyright (c) 1994-2010 -+ Copyright (c) 1994-2015 - Pacific Northwest National Laboratory - Battelle Memorial Institute - -@@ -108,29 +108,31 @@ - Job information - --------------- - -- hostname = arcen -- program = ../../../bin/LINUX64/nwchem -- date = Thu Jan 27 21:34:51 2011 -+ hostname = moser -+ program = /home/edo/nwchem-6.6/bin/LINUX64/nwchem -+ date = Tue Oct 20 12:50:57 2015 - -- compiled = Thu_Jan_27_18:50:29_2011 -- source = /home/d3y133/nwchem-dev/nwchem-r19858M -- nwchem branch = Development -- input = tddft_h2o_mxvc20.nw -- prefix = tddft_h2o_dat. -- data base = ./tddft_h2o_dat.db -- status = startup -- nproc = 1 -- time left = -1s -+ compiled = Tue_Oct_20_12:33:43_2015 -+ source = /home/edo/nwchem-6.6 -+ nwchem branch = 6.6 -+ nwchem revision = 27746 -+ ga revision = 10594 -+ input = tddft_h2o_mxvc20.nw -+ prefix = tddft_h2o_dat. -+ data base = ./tddft_h2o_dat.db -+ status = startup -+ nproc = 1 -+ time left = -1s - - - - Memory information - ------------------ - -- heap = 16384001 doubles = 125.0 Mbytes -- stack = 16384001 doubles = 125.0 Mbytes -- global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) -- total = 65536002 doubles = 500.0 Mbytes -+ heap = 13107194 doubles = 100.0 Mbytes -+ stack = 13107199 doubles = 100.0 Mbytes -+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) -+ total = 52428793 doubles = 400.0 Mbytes - verify = yes - hardfail = no - -@@ -246,9 +248,6 @@ - - - -- library name resolved from: .nwchemrc -- library file name is: -- - Basis "ao basis" -> "" (cartesian) - ----- - O (Oxygen) -@@ -306,6 +305,24 @@ - TDDFT H2O B3LYP/6-31G** QA TEST - - -+ -+ -+ Summary of "ao basis" -> "ao basis" (cartesian) -+ ------------------------------------------------------------------------------ -+ Tag Description Shells Functions and Types -+ ---------------- ------------------------------ ------ --------------------- -+ O 6-31G** 6 15 3s2p1d -+ H 6-31G** 3 5 2s1p -+ -+ -+ Symmetry analysis of basis -+ -------------------------- -+ -+ a1 12 -+ a2 2 -+ b1 7 -+ b2 4 -+ - Caching 1-el integrals - - General Information -@@ -408,60 +425,71 @@ - - Integral file = ./tddft_h2o_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 -- Max. records in memory = 2 Max. records in file = 58808 -+ Max. records in memory = 2 Max. records in file = 17699 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./tddft_h2o_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 -- Max. records in memory = 23 Max. recs in file = 313621 -+ Max. records in memory = 23 Max. recs in file = 94394 - - - Memory utilization after 1st SCF pass: -- Heap Space remaining (MW): 15.97 15968615 -- Stack Space remaining (MW): 16.38 16383754 -+ Heap Space remaining (MW): 12.69 12691738 -+ Stack Space remaining (MW): 13.11 13106924 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ -- d= 0,ls=0.0,diis 1 -76.3831043483 -8.55D+01 2.99D-02 3.76D-01 0.4 -- d= 0,ls=0.0,diis 2 -76.3778006993 5.30D-03 1.50D-02 4.71D-01 0.6 -- d= 0,ls=0.0,diis 3 -76.4187590600 -4.10D-02 1.91D-03 1.12D-02 0.8 -- d= 0,ls=0.0,diis 4 -76.4197294137 -9.70D-04 1.79D-04 8.76D-05 1.0 -- d= 0,ls=0.0,diis 5 -76.4197379183 -8.50D-06 8.11D-06 7.61D-08 1.3 -- d= 0,ls=0.0,diis 6 -76.4197379268 -8.52D-09 1.37D-06 1.22D-09 1.5 -+ d= 0,ls=0.0,diis 1 -76.3831043482 -8.55D+01 2.99D-02 3.76D-01 0.3 -+ d= 0,ls=0.0,diis 2 -76.3778001074 5.30D-03 1.50D-02 4.71D-01 0.5 -+ d= 0,ls=0.0,diis 3 -76.4187590321 -4.10D-02 1.91D-03 1.12D-02 0.6 -+ d= 0,ls=0.0,diis 4 -76.4197294136 -9.70D-04 1.79D-04 8.76D-05 0.8 -+ d= 0,ls=0.0,diis 5 -76.4197379182 -8.50D-06 8.11D-06 7.61D-08 0.9 -+ d= 0,ls=0.0,diis 6 -76.4197379267 -8.52D-09 1.37D-06 1.22D-09 1.0 - - -- Total DFT energy = -76.419737926815 -- One electron energy = -123.023412121603 -- Coulomb energy = 46.835755724753 -- Exchange-Corr. energy = -9.351522912517 -+ Total DFT energy = -76.419737926699 -+ One electron energy = -123.023412060652 -+ Coulomb energy = 46.835755655491 -+ Exchange-Corr. energy = -9.351522904089 - Nuclear repulsion energy = 9.119441382552 - - Numeric. integr. density = 10.000001105930 - -- Total iterative time = 1.4s -+ Total iterative time = 0.9s - - - -+ Occupations of the irreducible representations -+ ---------------------------------------------- -+ -+ irrep alpha beta -+ -------- -------- -------- -+ a1 3.0 3.0 -+ a2 0.0 0.0 -+ b1 1.0 1.0 -+ b2 1.0 1.0 -+ -+ - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.2D-13, -2.2D-16, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -2.2D-13, -2.5D-15, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.992881 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.973144D-01 Symmetry=a1 -- MO Center= -4.3D-11, -6.3D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= -4.8D-11, -1.9D-12, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 2 -0.467607 1 O s 6 -0.422149 1 O s -- 1 0.210485 1 O s 21 -0.151985 3 H s -- 16 -0.151985 2 H s -+ 2 0.467607 1 O s 6 0.422149 1 O s -+ 1 -0.210485 1 O s 16 0.151985 2 H s -+ 21 0.151985 3 H s - - Vector 3 Occ=2.000000D+00 E=-5.149842D-01 Symmetry=b1 -- MO Center= 7.3D-11, -1.3D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= 7.5D-11, -4.0D-13, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.513997 1 O px 7 0.247229 1 O px -@@ -469,103 +497,103 @@ - 17 0.157240 2 H s 22 -0.157240 3 H s - - Vector 4 Occ=2.000000D+00 E=-3.710239D-01 Symmetry=a1 -- MO Center= -1.1D-11, -8.8D-25, 1.9D-01, r^2= 7.0D-01 -+ MO Center= -1.3D-13, -1.9D-12, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 -0.552652 1 O pz 6 -0.416361 1 O s -- 9 -0.364042 1 O pz 2 -0.174171 1 O s -+ 5 0.552652 1 O pz 6 0.416361 1 O s -+ 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.919627D-01 Symmetry=b2 -- MO Center= 6.4D-13, 4.5D-13, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -1.6D-25, 3.6D-12, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1 -- MO Center= 5.8D-11, 3.7D-13, -6.2D-01, r^2= 2.4D+00 -+ MO Center= -1.8D-11, -6.2D-25, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.261194 1 O s 17 0.969306 2 H s -- 22 0.969306 3 H s 9 0.469997 1 O pz -- 5 0.275960 1 O pz -+ 6 1.261194 1 O s 17 -0.969306 2 H s -+ 22 -0.969306 3 H s 9 -0.469997 1 O pz -+ 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1 -- MO Center= -1.0D-10, 4.6D-23, -5.7D-01, r^2= 2.5D+00 -+ MO Center= -4.6D-12, -2.5D-14, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 1.286510 3 H s 17 -1.286510 2 H s -- 7 0.758485 1 O px 3 0.410623 1 O px -+ 17 1.286510 2 H s 22 -1.286510 3 H s -+ 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 4.9D-10, 1.9D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 3.9D-10, 1.5D-13, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 17 0.795376 2 H s 22 -0.795376 3 H s -- 16 -0.770846 2 H s 21 0.770846 3 H s -- 12 0.460025 1 O dxz 3 0.202259 1 O px -- 7 0.166493 1 O px -+ 17 -0.795376 2 H s 22 0.795376 3 H s -+ 16 0.770846 2 H s 21 -0.770846 3 H s -+ 12 -0.460025 1 O dxz 3 -0.202259 1 O px -+ 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1 -- MO Center= -4.5D-10, -8.2D-14, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -3.7D-10, -4.7D-13, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 0.647808 1 O pz 22 -0.601436 3 H s -- 17 -0.601436 2 H s 21 0.566893 3 H s -- 16 0.566893 2 H s 9 -0.558050 1 O pz -+ 5 0.647808 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566893 2 H s -+ 21 0.566893 3 H s 9 -0.558050 1 O pz - 10 0.262150 1 O dxx 6 0.238810 1 O s -- 23 -0.164396 3 H px 18 0.164396 2 H px -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2 -- MO Center= 8.8D-14, 1.3D-11, 1.1D-01, r^2= 1.1D+00 -+ MO Center= -2.5D-13, -5.7D-11, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 8 1.037304 1 O py 4 -0.959670 1 O py -+ 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1 -- MO Center= -2.5D-11, -1.3D-11, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -7.9D-12, 5.6D-11, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.350168 1 O s 2 0.816729 1 O s -- 9 -0.807031 1 O pz 5 0.529853 1 O pz -- 21 -0.502430 3 H s 16 -0.502430 2 H s -- 22 0.381526 3 H s 17 0.381526 2 H s -- 13 0.323630 1 O dyy 15 0.272322 1 O dzz -+ 6 1.350168 1 O s 2 -0.816729 1 O s -+ 9 0.807031 1 O pz 5 -0.529853 1 O pz -+ 16 0.502430 2 H s 21 0.502430 3 H s -+ 17 -0.381526 2 H s 22 -0.381526 3 H s -+ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= 2.7D-13, -2.9D-25, 1.2D-01, r^2= 1.6D+00 -+ MO Center= -1.3D-11, 1.3D-23, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 17 0.963662 2 H s -- 22 -0.963662 3 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152362 2 H s -- 21 -0.152362 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152362 2 H s -+ 21 0.152362 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 -- MO Center= 1.5D-11, -1.5D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= 1.3D-11, 1.9D-12, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -3.527322 1 O s 2 1.425462 1 O s -- 9 0.990461 1 O pz 17 0.770199 2 H s -- 22 0.770199 3 H s 10 0.625764 1 O dxx -- 5 -0.351436 1 O pz 15 0.333460 1 O dzz -- 21 0.326676 3 H s 16 0.326676 2 H s -+ 6 3.527322 1 O s 2 -1.425462 1 O s -+ 9 -0.990461 1 O pz 17 -0.770199 2 H s -+ 22 -0.770199 3 H s 10 -0.625764 1 O dxx -+ 5 0.351436 1 O pz 15 -0.333460 1 O dzz -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 -- MO Center= 8.4D-12, -1.8D-14, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 2.8D-13, 4.1D-13, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.177966 1 O dxy 19 0.350698 2 H py - 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -3.7D-12, -1.2D-13, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -6.3D-12, -5.2D-14, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.901910 1 O s 15 -0.788597 1 O dzz - 9 -0.519667 1 O pz 2 -0.323895 1 O s -- 10 0.255740 1 O dxx 25 0.248205 3 H pz -- 20 0.248205 2 H pz 13 0.245550 1 O dyy -- 21 -0.237555 3 H s 16 -0.237555 2 H s -+ 10 0.255740 1 O dxx 20 0.248205 2 H pz -+ 25 0.248205 3 H pz 13 0.245550 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - center of mass -@@ -583,17 +611,17 @@ - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- -- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 -+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - -- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 -+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.803751 -0.401875 -0.401875 0.000000 - - 2 2 0 0 -3.194726 -3.656400 -3.656400 4.118075 -- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 -+ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -5.306780 -2.653390 -2.653390 0.000000 -- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 -+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.442836 -3.236337 -3.236337 2.029839 - - -@@ -638,7 +666,7 @@ - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 10 -- Max subspacesize : 100 -+ Max subspacesize : 6000 - Max iterations : 100 - Target root : 1 - Target symmetry : none -@@ -648,27 +676,27 @@ - - Memory Information - ------------------ -- Available GA space size is 32767375 doubles -- Available MA space size is 32766361 doubles -+ Available GA space size is 26213775 doubles -+ Available MA space size is 26212684 doubles - Length of a trial vector is 100 - Algorithm : Incore multiple tensor contraction -- Estimated peak GA usage is 82875 doubles -+ Estimated peak GA usage is 1852875 doubles - Estimated peak MA usage is 51000 doubles - -- 10 smallest eigenvalue differences -+ 10 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 1 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 4 6 a1 0.06535 -0.37102 11.87 -- 3 1 5 7 a2 0.15123 -0.29196 12.06 -- 4 1 4 7 b1 0.15123 -0.37102 14.21 -- 5 1 3 6 b1 0.06535 -0.51498 15.79 -- 6 1 3 7 a1 0.15123 -0.51498 18.13 -- 7 1 5 8 a2 0.75685 -0.29196 28.54 -- 8 1 2 6 a1 0.06535 -0.99731 28.92 -- 9 1 5 9 b2 0.80551 -0.29196 29.86 -- 10 1 4 8 b1 0.75685 -0.37102 30.69 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 1 4 6 a1 -0.371 0.065 11.874 -+ 3 1 5 7 a2 -0.292 0.151 12.060 -+ 4 1 4 7 b1 -0.371 0.151 14.211 -+ 5 1 3 6 b1 -0.515 0.065 15.792 -+ 6 1 3 7 a1 -0.515 0.151 18.129 -+ 7 1 5 8 a2 -0.292 0.757 28.540 -+ 8 1 2 6 a1 -0.997 0.065 28.916 -+ 9 1 5 9 b2 -0.292 0.806 29.864 -+ 10 1 4 8 b1 -0.371 0.757 30.691 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -676,182 +704,142 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 10 0 0.24E+00 0.10+100 3.0 -- 2 20 0 0.30E-01 0.62E-01 3.0 -- 3 30 3 0.61E-02 0.11E-02 3.0 -- 4 37 7 0.13E-02 0.42E-04 2.2 -- 5 40 10 0.66E-04 0.29E-06 1.3 -+ 1 10 0 0.24E+00 0.10+100 1.9 -+ 2 20 0 0.30E-01 0.62E-01 2.0 -+ 3 30 3 0.61E-02 0.11E-02 1.9 -+ 4 37 7 0.13E-02 0.42E-04 1.5 -+ 5 40 10 0.66E-04 0.29E-06 0.8 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -+ Ground state a1 -76.419737926699 a.u. - -- ------------------------------------------------------- -- Root 1 singlet b2 0.295377097 a.u. ( 8.0376232 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y -0.26343 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -+ ---------------------------------------------------------------------------- -+ Root 1 singlet b2 0.295377097 a.u. 8.0376 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.26343 Z -0.00000 -+ Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ 0.07629 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY -0.95106 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY -1.63778 YYZ 0.00000 YZZ -0.73751 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.01366 -+ Dipole Oscillator Strength 0.01366 - -- Occ. 5 b2 --- Virt. 6 a1 0.99951 -- ------------------------------------------------------- -- Root 2 singlet a2 0.369342122 a.u. ( 10.0503148 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY -0.24181 XZ 0.00000 -+ Occ. 5 b2 --- Virt. 6 a1 -0.99951 -+ ---------------------------------------------------------------------------- -+ Root 2 singlet a2 0.369342122 a.u. 10.0503 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 -+ Transition Moments XX -0.00000 XY 0.24181 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.34811 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 b2 --- Virt. 7 b1 -0.99928 -- ------------------------------------------------------- -- Root 3 singlet a1 0.390030664 a.u. ( 10.6132789 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.63051 -- Transition Moments XX -0.66914 XY 0.00000 XZ 0.00000 -+ Occ. 5 b2 --- Virt. 7 b1 -0.99928 -+ ---------------------------------------------------------------------------- -+ Root 3 singlet a1 0.390030664 a.u. 10.6133 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z 0.63051 -+ Transition Moments XX -0.66914 XY 0.00000 XZ -0.00000 - Transition Moments YY -0.11256 YZ 0.00000 ZZ -0.47960 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.78260 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.93744 YZZ 0.00000 -- Transition Moments ZZZ 3.69654 -- Dipole Oscillator Strength 0.10337 -+ Dipole Oscillator Strength 0.10337 - -- Occ. 3 b1 --- Virt. 7 b1 0.14371 -- Occ. 4 a1 --- Virt. 6 a1 0.98714 -- ------------------------------------------------------- -- Root 4 singlet b1 0.469576735 a.u. ( 12.7778385 eV) -- ------------------------------------------------------- -- Transition Moments X -0.49420 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.57166 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX -2.43730 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY -0.51103 XYZ 0.00000 XZZ -1.56449 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.07646 -+ Occ. 3 b1 --- Virt. 7 b1 -0.14371 -+ Occ. 4 a1 --- Virt. 6 a1 0.98714 -+ ---------------------------------------------------------------------------- -+ Root 4 singlet b1 0.469576735 a.u. 12.7778 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.49420 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY 0.00000 XZ -0.57166 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.07646 - -- Occ. 3 b1 --- Virt. 6 a1 -0.21504 -- Occ. 4 a1 --- Virt. 7 b1 -0.97435 -- ------------------------------------------------------- -- Root 5 singlet b1 0.535612366 a.u. ( 14.5747602 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 6 a1 -0.21504 -+ Occ. 4 a1 --- Virt. 7 b1 0.97435 -+ ---------------------------------------------------------------------------- -+ Root 5 singlet b1 0.535612365 a.u. 14.5748 eV -+ ---------------------------------------------------------------------------- - Transition Moments X -1.12071 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 1.01277 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX -7.65908 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY -1.51267 XYZ 0.00000 XZZ -2.70320 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.44848 -+ Transition Moments XX -0.00000 XY -0.00000 XZ 1.01277 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.44848 - -- Occ. 3 b1 --- Virt. 6 a1 0.97526 -- Occ. 4 a1 --- Virt. 7 b1 -0.21256 -- ------------------------------------------------------- -- Root 6 singlet a1 0.663605983 a.u. ( 18.0576453 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.75398 -- Transition Moments XX -2.03689 XY 0.00000 XZ 0.00000 -+ Occ. 3 b1 --- Virt. 6 a1 -0.97526 -+ Occ. 4 a1 --- Virt. 7 b1 -0.21256 -+ ---------------------------------------------------------------------------- -+ Root 6 singlet a1 0.663605983 a.u. 18.0576 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z 0.75398 -+ Transition Moments XX -2.03689 XY 0.00000 XZ -0.00000 - Transition Moments YY -0.12328 YZ 0.00000 ZZ -0.65306 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 2.99076 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.90016 YZZ 0.00000 -- Transition Moments ZZZ 3.17499 -- Dipole Oscillator Strength 0.25150 -+ Dipole Oscillator Strength 0.25150 - -- Occ. 2 a1 --- Virt. 6 a1 0.09486 -- Occ. 3 b1 --- Virt. 7 b1 -0.96292 -- Occ. 4 a1 --- Virt. 6 a1 0.12508 -- Occ. 4 a1 --- Virt. 9 a1 -0.10386 -- Occ. 4 a1 --- Virt. 11 a1 -0.08161 -- Occ. 5 b2 --- Virt. 10 b2 -0.15800 -- ------------------------------------------------------- -- Root 7 singlet a2 0.962306522 a.u. ( 26.1857039 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY -0.42398 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ -0.19812 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Occ. 2 a1 --- Virt. 6 a1 0.09486 -+ Occ. 3 b1 --- Virt. 7 b1 0.96292 -+ Occ. 4 a1 --- Virt. 6 a1 0.12508 -+ Occ. 4 a1 --- Virt. 9 a1 0.10386 -+ Occ. 4 a1 --- Virt. 11 a1 -0.08161 -+ Occ. 5 b2 --- Virt. 10 b2 0.15800 -+ ---------------------------------------------------------------------------- -+ Root 7 singlet a2 0.962306522 a.u. 26.1857 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX 0.00000 XY -0.42398 XZ -0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 b2 --- Virt. 8 b1 0.99956 -- ------------------------------------------------------- -- Root 8 singlet b2 1.010100767 a.u. ( 27.4862521 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 8 b1 -0.99956 -+ ---------------------------------------------------------------------------- -+ Root 8 singlet b2 1.010100767 a.u. 27.4863 eV -+ ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.40833 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.33992 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.48091 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 1.84755 YYZ 0.00000 YZZ 0.67571 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.11228 -+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 -+ Transition Moments YY -0.00000 YZ 0.33992 ZZ 0.00000 -+ Dipole Oscillator Strength 0.11228 - -- Occ. 5 b2 --- Virt. 9 a1 0.97219 -- Occ. 5 b2 --- Virt. 11 a1 0.22508 -- ------------------------------------------------------- -- Root 9 singlet a1 1.020958429 a.u. ( 27.7817042 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z -0.22976 -- Transition Moments XX 0.83086 XY 0.00000 XZ 0.00000 -- Transition Moments YY -0.20565 YZ 0.00000 ZZ 0.50113 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.00281 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ -0.53178 YZZ 0.00000 -- Transition Moments ZZZ -1.63951 -- Dipole Oscillator Strength 0.03593 -+ Occ. 5 b2 --- Virt. 9 a1 0.97219 -+ Occ. 5 b2 --- Virt. 11 a1 -0.22508 -+ ---------------------------------------------------------------------------- -+ Root 9 singlet a1 1.020958429 a.u. 27.7817 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y 0.00000 Z 0.22976 -+ Transition Moments XX -0.83086 XY -0.00000 XZ -0.00000 -+ Transition Moments YY 0.20565 YZ -0.00000 ZZ -0.50113 -+ Dipole Oscillator Strength 0.03593 - -- Occ. 2 a1 --- Virt. 6 a1 0.93893 -- Occ. 4 a1 --- Virt. 9 a1 0.13755 -- Occ. 5 b2 --- Virt. 10 b2 0.30541 -- ------------------------------------------------------- -- Root 10 singlet b1 1.076371786 a.u. ( 29.2895790 eV) -- ------------------------------------------------------- -- Transition Moments X -0.47819 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.13747 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX -1.33945 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY -0.29917 XYZ 0.00000 XZZ -0.95485 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.16409 -+ Occ. 2 a1 --- Virt. 6 a1 -0.93893 -+ Occ. 4 a1 --- Virt. 9 a1 0.13755 -+ Occ. 5 b2 --- Virt. 10 b2 0.30541 -+ ---------------------------------------------------------------------------- -+ Root 10 singlet b1 1.076371786 a.u. 29.2896 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.47819 Y 0.00000 Z 0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.13747 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.16409 - -- Occ. 2 a1 --- Virt. 7 b1 0.58185 -- Occ. 3 b1 --- Virt. 9 a1 -0.17115 -- Occ. 3 b1 --- Virt. 11 a1 0.07118 -- Occ. 4 a1 --- Virt. 8 b1 -0.78998 -+ Occ. 2 a1 --- Virt. 7 b1 -0.58185 -+ Occ. 3 b1 --- Virt. 9 a1 0.17115 -+ Occ. 3 b1 --- Virt. 11 a1 0.07118 -+ Occ. 4 a1 --- Virt. 8 b1 0.78998 - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926815 -- Excitation energy = 0.295377097022 -- Excited state energy = -76.124360829793 -+ Ground state energy = -76.419737926699 -+ Excitation energy = 0.295377096520 -+ Excited state energy = -76.124360830179 - - -- 10 smallest eigenvalue differences -+ 10 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 1 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 4 6 a1 0.06535 -0.37102 11.87 -- 3 1 5 7 a2 0.15123 -0.29196 12.06 -- 4 1 4 7 b1 0.15123 -0.37102 14.21 -- 5 1 3 6 b1 0.06535 -0.51498 15.79 -- 6 1 3 7 a1 0.15123 -0.51498 18.13 -- 7 1 5 8 a2 0.75685 -0.29196 28.54 -- 8 1 2 6 a1 0.06535 -0.99731 28.92 -- 9 1 5 9 b2 0.80551 -0.29196 29.86 -- 10 1 4 8 b1 0.75685 -0.37102 30.69 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 1 4 6 a1 -0.371 0.065 11.874 -+ 3 1 5 7 a2 -0.292 0.151 12.060 -+ 4 1 4 7 b1 -0.371 0.151 14.211 -+ 5 1 3 6 b1 -0.515 0.065 15.792 -+ 6 1 3 7 a1 -0.515 0.151 18.129 -+ 7 1 5 8 a2 -0.292 0.757 28.540 -+ 8 1 2 6 a1 -0.997 0.065 28.916 -+ 9 1 5 9 b2 -0.292 0.806 29.864 -+ 10 1 4 8 b1 -0.371 0.757 30.691 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -859,119 +847,119 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 10 0 0.73E-01 0.10+100 3.0 -- 2 20 0 0.32E-01 0.11E-01 3.0 -- 3 30 3 0.16E-01 0.31E-02 3.0 -- 4 37 7 0.22E-01 0.22E-02 2.2 -- 5 40 8 0.53E-02 0.57E-03 1.2 -- 6 42 9 0.63E-03 0.19E-04 1.0 -- 7 43 10 0.54E-04 0.11E-06 0.7 -+ 1 10 0 0.73E-01 0.10+100 1.9 -+ 2 20 0 0.32E-01 0.11E-01 1.9 -+ 3 30 3 0.16E-01 0.31E-02 1.9 -+ 4 37 7 0.22E-01 0.22E-02 1.5 -+ 5 40 8 0.53E-02 0.57E-03 0.8 -+ 6 42 9 0.63E-03 0.19E-04 0.7 -+ 7 43 10 0.54E-04 0.11E-06 0.5 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -+ Ground state a1 -76.419737926699 a.u. - -- ------------------------------------------------------- -- Root 1 triplet b2 0.267147390 a.u. ( 7.2694534 eV) -- ------------------------------------------------------- -+ ---------------------------------------------------------------------------- -+ Root 1 triplet b2 0.267147390 a.u. 7.2695 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 6 a1 -0.99846 -- ------------------------------------------------------- -- Root 2 triplet a1 0.344563423 a.u. ( 9.3760518 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 6 a1 0.99846 -+ ---------------------------------------------------------------------------- -+ Root 2 triplet a1 0.344563422 a.u. 9.3761 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 7 b1 0.06686 -- Occ. 4 a1 --- Virt. 6 a1 -0.99542 -- Occ. 4 a1 --- Virt. 9 a1 -0.05058 -- ------------------------------------------------------- -- Root 3 triplet a2 0.349308062 a.u. ( 9.5051600 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 7 b1 0.06686 -+ Occ. 4 a1 --- Virt. 6 a1 0.99542 -+ Occ. 4 a1 --- Virt. 9 a1 -0.05058 -+ ---------------------------------------------------------------------------- -+ Root 3 triplet a2 0.349308062 a.u. 9.5052 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 7 b1 -0.99797 -- ------------------------------------------------------- -- Root 4 triplet b1 0.418901619 a.u. ( 11.3988979 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 7 b1 -0.99797 -+ ---------------------------------------------------------------------------- -+ Root 4 triplet b1 0.418901619 a.u. 11.3989 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 6 a1 0.24097 -- Occ. 4 a1 --- Virt. 7 b1 -0.96674 -- Occ. 4 a1 --- Virt. 8 b1 -0.06489 -- ------------------------------------------------------- -- Root 5 triplet b1 0.482245459 a.u. ( 13.1225722 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 6 a1 -0.24097 -+ Occ. 4 a1 --- Virt. 7 b1 -0.96674 -+ Occ. 4 a1 --- Virt. 8 b1 -0.06489 -+ ---------------------------------------------------------------------------- -+ Root 5 triplet b1 0.482245459 a.u. 13.1226 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 6 a1 0.96696 -- Occ. 3 b1 --- Virt. 9 a1 0.05175 -- Occ. 4 a1 --- Virt. 7 b1 0.24346 -- ------------------------------------------------------- -- Root 6 triplet a1 0.547157984 a.u. ( 14.8889326 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 6 a1 -0.96696 -+ Occ. 3 b1 --- Virt. 9 a1 0.05175 -+ Occ. 4 a1 --- Virt. 7 b1 0.24346 -+ ---------------------------------------------------------------------------- -+ Root 6 triplet a1 0.547157984 a.u. 14.8889 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 2 a1 --- Virt. 6 a1 -0.05763 -- Occ. 3 b1 --- Virt. 7 b1 -0.99063 -- Occ. 3 b1 --- Virt. 8 b1 -0.07149 -- Occ. 3 b1 --- Virt. 12 b1 -0.05439 -- Occ. 4 a1 --- Virt. 6 a1 -0.07162 -- ------------------------------------------------------- -- Root 7 triplet a1 0.946721265 a.u. ( 25.7616073 eV) -- ------------------------------------------------------- -+ Occ. 2 a1 --- Virt. 6 a1 0.05763 -+ Occ. 3 b1 --- Virt. 7 b1 -0.99063 -+ Occ. 3 b1 --- Virt. 8 b1 -0.07149 -+ Occ. 3 b1 --- Virt. 12 b1 -0.05439 -+ Occ. 4 a1 --- Virt. 6 a1 0.07162 -+ ---------------------------------------------------------------------------- -+ Root 7 triplet a1 0.946721265 a.u. 25.7616 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 2 a1 --- Virt. 6 a1 0.87385 -- Occ. 2 a1 --- Virt. 9 a1 0.06323 -- Occ. 3 b1 --- Virt. 7 b1 -0.07834 -- Occ. 3 b1 --- Virt. 8 b1 0.05758 -- Occ. 3 b1 --- Virt. 12 b1 0.05417 -- Occ. 4 a1 --- Virt. 9 a1 -0.23540 -- Occ. 4 a1 --- Virt. 11 a1 -0.08491 -- Occ. 5 b2 --- Virt. 10 b2 -0.39142 -- ------------------------------------------------------- -- Root 8 triplet a2 0.949755044 a.u. ( 25.8441607 eV) -- ------------------------------------------------------- -+ Occ. 2 a1 --- Virt. 6 a1 0.87385 -+ Occ. 2 a1 --- Virt. 9 a1 -0.06323 -+ Occ. 3 b1 --- Virt. 7 b1 0.07834 -+ Occ. 3 b1 --- Virt. 8 b1 -0.05758 -+ Occ. 3 b1 --- Virt. 12 b1 -0.05417 -+ Occ. 4 a1 --- Virt. 9 a1 0.23540 -+ Occ. 4 a1 --- Virt. 11 a1 -0.08491 -+ Occ. 5 b2 --- Virt. 10 b2 0.39142 -+ ---------------------------------------------------------------------------- -+ Root 8 triplet a2 0.949755044 a.u. 25.8442 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 8 b1 -0.99852 -- ------------------------------------------------------- -- Root 9 triplet b2 0.971912592 a.u. ( 26.4470985 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 8 b1 -0.99852 -+ ---------------------------------------------------------------------------- -+ Root 9 triplet b2 0.971912592 a.u. 26.4471 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 4 a1 --- Virt. 10 b2 0.12215 -- Occ. 5 b2 --- Virt. 9 a1 0.97740 -- Occ. 5 b2 --- Virt. 11 a1 0.16502 -- ------------------------------------------------------- -- Root 10 triplet a1 0.999273171 a.u. ( 27.1916181 eV) -- ------------------------------------------------------- -+ Occ. 4 a1 --- Virt. 10 b2 0.12215 -+ Occ. 5 b2 --- Virt. 9 a1 0.97740 -+ Occ. 5 b2 --- Virt. 11 a1 -0.16502 -+ ---------------------------------------------------------------------------- -+ Root 10 triplet a1 0.999273171 a.u. 27.1916 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 2 a1 --- Virt. 6 a1 -0.45129 -- Occ. 4 a1 --- Virt. 9 a1 -0.18917 -- Occ. 4 a1 --- Virt. 11 a1 -0.18125 -- Occ. 5 b2 --- Virt. 10 b2 -0.85139 -+ Occ. 2 a1 --- Virt. 6 a1 -0.45129 -+ Occ. 4 a1 --- Virt. 9 a1 0.18917 -+ Occ. 4 a1 --- Virt. 11 a1 -0.18125 -+ Occ. 5 b2 --- Virt. 10 b2 0.85139 - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926815 -- Excitation energy = 0.267147390082 -- Excited state energy = -76.152590536733 -+ Ground state energy = -76.419737926699 -+ Excitation energy = 0.267147389620 -+ Excited state energy = -76.152590537079 - - -- Task times cpu: 28.1s wall: 28.2s -+ Task times cpu: 18.5s wall: 18.6s - - - NWChem Input Module -@@ -986,6 +974,24 @@ - TDDFT H2O B3LYP/6-31G** QA TEST - - -+ -+ -+ Summary of "ao basis" -> "ao basis" (cartesian) -+ ------------------------------------------------------------------------------ -+ Tag Description Shells Functions and Types -+ ---------------- ------------------------------ ------ --------------------- -+ O 6-31G** 6 15 3s2p1d -+ H 6-31G** 3 5 2s1p -+ -+ -+ Symmetry analysis of basis -+ -------------------------- -+ -+ a1 12 -+ a2 2 -+ b1 7 -+ b2 4 -+ - Caching 1-el integrals - - General Information -@@ -1070,64 +1076,75 @@ - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a2 15 a1 - -- Time after variat. SCF: 28.1 -- Time prior to 1st pass: 28.1 -+ Time after variat. SCF: 18.6 -+ Time prior to 1st pass: 18.6 - - #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddft_h2o_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 -- Max. records in memory = 2 Max. records in file = 58808 -+ Max. records in memory = 2 Max. records in file = 17697 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./tddft_h2o_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 -- Max. records in memory = 23 Max. recs in file = 313621 -+ Max. records in memory = 23 Max. recs in file = 94384 - - - Memory utilization after 1st SCF pass: -- Heap Space remaining (MW): 15.97 15968615 -- Stack Space remaining (MW): 16.38 16383754 -+ Heap Space remaining (MW): 12.69 12691738 -+ Stack Space remaining (MW): 13.11 13106924 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ -- d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 1.06D-07 7.63D-12 28.4 -- d= 0,ls=0.0,diis 2 -76.4197379270 -8.53D-14 6.71D-08 1.13D-11 28.7 -+ d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 1.06D-07 7.64D-12 18.8 -+ d= 0,ls=0.0,diis 2 -76.4197379269 1.42D-14 6.71D-08 1.13D-11 19.0 - - -- Total DFT energy = -76.419737926970 -- One electron energy = -123.023468270435 -- Coulomb energy = 46.835818766090 -- Exchange-Corr. energy = -9.351529805176 -+ Total DFT energy = -76.419737926854 -+ One electron energy = -123.023468265924 -+ Coulomb energy = 46.835818761085 -+ Exchange-Corr. energy = -9.351529804566 - Nuclear repulsion energy = 9.119441382552 - -- Numeric. integr. density = 10.000001105933 -+ Numeric. integr. density = 10.000001105934 - -- Total iterative time = 0.5s -+ Total iterative time = 0.4s - - - -+ Occupations of the irreducible representations -+ ---------------------------------------------- -+ -+ irrep alpha beta -+ -------- -------- -------- -+ a1 3.0 3.0 -+ a2 0.0 0.0 -+ b1 1.0 1.0 -+ b2 1.0 1.0 -+ -+ - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.3D-13, -1.4D-17, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -8.5D-22, 1.4D-31, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.992881 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.973141D-01 Symmetry=a1 -- MO Center= -5.2D-11, -8.6D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= -5.4D-11, -7.6D-13, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 2 -0.467607 1 O s 6 -0.422148 1 O s -- 1 0.210485 1 O s 21 -0.151985 3 H s -- 16 -0.151985 2 H s -+ 2 0.467607 1 O s 6 0.422148 1 O s -+ 1 -0.210485 1 O s 16 0.151985 2 H s -+ 21 0.151985 3 H s - - Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 8.1D-11, -1.5D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= 5.2D-11, 1.1D-22, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.513996 1 O px 7 0.247229 1 O px -@@ -1135,20 +1152,20 @@ - 17 0.157240 2 H s 22 -0.157240 3 H s - - Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= -1.1D-11, 3.2D-24, 1.9D-01, r^2= 7.0D-01 -+ MO Center= -1.1D-18, -1.1D-28, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.552652 1 O pz 6 0.416361 1 O s - 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -4.0D-13, 7.7D-13, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -6.5D-13, 7.1D-13, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 4 -0.643967 1 O py 8 -0.494567 1 O py -+ 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534604D-02 Symmetry=a1 -- MO Center= 1.4D-11, 7.3D-14, -6.2D-01, r^2= 2.4D+00 -+ MO Center= 1.7D-11, 1.1D-13, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.261195 1 O s 17 -0.969306 2 H s -@@ -1156,14 +1173,14 @@ - 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 -- MO Center= -5.7D-11, 7.0D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= -4.2D-11, 7.6D-14, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 -1.286510 3 H s 17 1.286510 2 H s -+ 17 1.286510 2 H s 22 -1.286510 3 H s - 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 4.3D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 4.1D-10, 1.8D-13, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.795376 2 H s 22 0.795376 3 H s -@@ -1172,66 +1189,66 @@ - 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 -- MO Center= -3.8D-10, -3.2D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -3.6D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 0.647807 1 O pz 22 -0.601436 3 H s -- 17 -0.601436 2 H s 21 0.566894 3 H s -- 16 0.566894 2 H s 9 -0.558049 1 O pz -+ 5 0.647807 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566894 2 H s -+ 21 0.566894 3 H s 9 -0.558049 1 O pz - 10 0.262150 1 O dxx 6 0.238812 1 O s -- 23 -0.164396 3 H px 18 0.164396 2 H px -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913503D-01 Symmetry=b2 -- MO Center= -1.6D-13, 5.5D-12, 1.1D-01, r^2= 1.1D+00 -+ MO Center= -3.2D-13, 1.2D-11, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 8 1.037304 1 O py 4 -0.959670 1 O py -+ 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 -- MO Center= -2.0D-11, -5.2D-12, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -1.8D-11, -1.1D-11, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.350166 1 O s 2 0.816728 1 O s -- 9 -0.807033 1 O pz 5 0.529854 1 O pz -- 21 -0.502429 3 H s 16 -0.502429 2 H s -- 22 0.381525 3 H s 17 0.381525 2 H s -- 13 0.323630 1 O dyy 15 0.272322 1 O dzz -+ 6 1.350166 1 O s 2 -0.816728 1 O s -+ 9 0.807033 1 O pz 5 -0.529854 1 O pz -+ 16 0.502429 2 H s 21 0.502429 3 H s -+ 17 -0.381525 2 H s 22 -0.381525 3 H s -+ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= -1.2D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00 -+ MO Center= -2.6D-12, 1.3D-23, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 22 -0.963662 3 H s -- 17 0.963662 2 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152363 2 H s -- 21 -0.152363 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s -+ 21 0.152363 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 -- MO Center= 1.6D-11, 3.1D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= 1.4D-11, 3.0D-13, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -3.527323 1 O s 2 1.425462 1 O s -- 9 0.990461 1 O pz 17 0.770199 2 H s -- 22 0.770199 3 H s 10 0.625764 1 O dxx -- 5 -0.351436 1 O pz 15 0.333460 1 O dzz -- 21 0.326676 3 H s 16 0.326676 2 H s -+ 6 3.527323 1 O s 2 -1.425462 1 O s -+ 9 -0.990461 1 O pz 17 -0.770199 2 H s -+ 22 -0.770199 3 H s 10 -0.625764 1 O dxx -+ 5 0.351436 1 O pz 15 -0.333460 1 O dzz -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 -- MO Center= 5.2D-13, 1.3D-14, -1.3D-01, r^2= 7.7D-01 -+ MO Center= -1.9D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.177966 1 O dxy 19 0.350698 2 H py - 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -6.2D-12, -9.2D-14, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -1.6D-12, 4.2D-14, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.901910 1 O s 15 -0.788597 1 O dzz - 9 -0.519667 1 O pz 2 -0.323896 1 O s -- 10 0.255739 1 O dxx 25 0.248206 3 H pz -- 20 0.248206 2 H pz 13 0.245549 1 O dyy -- 21 -0.237555 3 H s 16 -0.237555 2 H s -+ 10 0.255739 1 O dxx 20 0.248206 2 H pz -+ 25 0.248206 3 H pz 13 0.245549 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - center of mass -@@ -1249,17 +1266,17 @@ - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- -- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 -+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 - - 2 2 0 0 -3.194728 -3.656402 -3.656402 4.118075 -- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 -- 2 1 0 1 0.000000 0.000000 0.000000 0.000000 -+ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 -+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 -- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 -+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 - - -@@ -1304,7 +1321,7 @@ - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 10 -- Max subspacesize : 100 -+ Max subspacesize : 6000 - Max iterations : 100 - Target root : 1 - Target symmetry : none -@@ -1314,27 +1331,27 @@ - - Memory Information - ------------------ -- Available GA space size is 32767375 doubles -- Available MA space size is 32766361 doubles -+ Available GA space size is 26213775 doubles -+ Available MA space size is 26212684 doubles - Length of a trial vector is 100 - Estimated peak GA usage is 53075 doubles - Estimated peak MA usage is 1301000 doubles -- Estimated peak DRA usage is 30000 doubles -+ Estimated peak DRA usage is 1800000 doubles - -- 10 smallest eigenvalue differences -+ 10 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 1 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 4 6 a1 0.06535 -0.37102 11.87 -- 3 1 5 7 a2 0.15123 -0.29196 12.06 -- 4 1 4 7 b1 0.15123 -0.37102 14.21 -- 5 1 3 6 b1 0.06535 -0.51498 15.79 -- 6 1 3 7 a1 0.15123 -0.51498 18.13 -- 7 1 5 8 a2 0.75685 -0.29196 28.54 -- 8 1 2 6 a1 0.06535 -0.99731 28.92 -- 9 1 5 9 b2 0.80551 -0.29196 29.86 -- 10 1 4 8 b1 0.75685 -0.37102 30.69 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 1 4 6 a1 -0.371 0.065 11.874 -+ 3 1 5 7 a2 -0.292 0.151 12.060 -+ 4 1 4 7 b1 -0.371 0.151 14.211 -+ 5 1 3 6 b1 -0.515 0.065 15.792 -+ 6 1 3 7 a1 -0.515 0.151 18.129 -+ 7 1 5 8 a2 -0.292 0.757 28.540 -+ 8 1 2 6 a1 -0.997 0.065 28.916 -+ 9 1 5 9 b2 -0.292 0.806 29.864 -+ 10 1 4 8 b1 -0.371 0.757 30.691 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -1342,182 +1359,142 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 10 0 0.24E+00 0.10+100 3.0 -- 2 20 0 0.30E-01 0.62E-01 3.0 -- 3 30 3 0.61E-02 0.11E-02 3.0 -- 4 37 7 0.13E-02 0.42E-04 2.2 -- 5 40 10 0.66E-04 0.29E-06 1.2 -+ 1 10 0 0.24E+00 0.10+100 2.0 -+ 2 20 0 0.30E-01 0.62E-01 2.0 -+ 3 30 3 0.61E-02 0.11E-02 2.0 -+ 4 37 7 0.13E-02 0.42E-04 1.5 -+ 5 40 10 0.66E-04 0.29E-06 0.9 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -+ Ground state a1 -76.419737926854 a.u. - -- ------------------------------------------------------- -- Root 1 singlet b2 0.295376754 a.u. ( 8.0376139 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.26343 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ -0.07629 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.95106 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 1.63778 YYZ 0.00000 YZZ 0.73751 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.01366 -+ ---------------------------------------------------------------------------- -+ Root 1 singlet b2 0.295376754 a.u. 8.0376 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.26343 Z 0.00000 -+ Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 -+ Transition Moments YY 0.00000 YZ 0.07629 ZZ -0.00000 -+ Dipole Oscillator Strength 0.01366 - -- Occ. 5 b2 --- Virt. 6 a1 -0.99951 -- ------------------------------------------------------- -- Root 2 singlet a2 0.369341847 a.u. ( 10.0503073 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY -0.24180 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.34811 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Occ. 5 b2 --- Virt. 6 a1 -0.99951 -+ ---------------------------------------------------------------------------- -+ Root 2 singlet a2 0.369341847 a.u. 10.0503 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z -0.00000 -+ Transition Moments XX -0.00000 XY 0.24180 XZ -0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 b2 --- Virt. 7 b1 -0.99928 -- ------------------------------------------------------- -- Root 3 singlet a1 0.390030371 a.u. ( 10.6132709 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.63051 -- Transition Moments XX -0.66914 XY 0.00000 XZ 0.00000 -- Transition Moments YY -0.11256 YZ 0.00000 ZZ -0.47960 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.78259 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.93744 YZZ 0.00000 -- Transition Moments ZZZ 3.69654 -- Dipole Oscillator Strength 0.10337 -+ Occ. 5 b2 --- Virt. 7 b1 -0.99928 -+ ---------------------------------------------------------------------------- -+ Root 3 singlet a1 0.390030371 a.u. 10.6133 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z 0.63051 -+ Transition Moments XX -0.66914 XY 0.00000 XZ -0.00000 -+ Transition Moments YY -0.11256 YZ -0.00000 ZZ -0.47960 -+ Dipole Oscillator Strength 0.10337 - -- Occ. 3 b1 --- Virt. 7 b1 -0.14371 -- Occ. 4 a1 --- Virt. 6 a1 0.98714 -- ------------------------------------------------------- -- Root 4 singlet b1 0.469576539 a.u. ( 12.7778332 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 7 b1 -0.14371 -+ Occ. 4 a1 --- Virt. 6 a1 0.98714 -+ ---------------------------------------------------------------------------- -+ Root 4 singlet b1 0.469576539 a.u. 12.7778 eV -+ ---------------------------------------------------------------------------- - Transition Moments X 0.49420 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ -0.57166 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 2.43729 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.51103 XYZ 0.00000 XZZ 1.56448 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.07646 -+ Transition Moments XX -0.00000 XY 0.00000 XZ -0.57166 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.07646 - -- Occ. 3 b1 --- Virt. 6 a1 -0.21504 -- Occ. 4 a1 --- Virt. 7 b1 0.97435 -- ------------------------------------------------------- -- Root 5 singlet b1 0.535612101 a.u. ( 14.5747530 eV) -- ------------------------------------------------------- -- Transition Moments X 1.12071 Y 0.00000 Z 0.00000 -+ Occ. 3 b1 --- Virt. 6 a1 -0.21504 -+ Occ. 4 a1 --- Virt. 7 b1 0.97435 -+ ---------------------------------------------------------------------------- -+ Root 5 singlet b1 0.535612101 a.u. 14.5748 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 1.12071 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -1.01277 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 7.65908 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 1.51267 XYZ 0.00000 XZZ 2.70320 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.44848 -+ Dipole Oscillator Strength 0.44848 - -- Occ. 3 b1 --- Virt. 6 a1 0.97526 -- Occ. 4 a1 --- Virt. 7 b1 0.21256 -- ------------------------------------------------------- -- Root 6 singlet a1 0.663605774 a.u. ( 18.0576396 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z -0.75398 -- Transition Moments XX 2.03689 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.12328 YZ 0.00000 ZZ 0.65306 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -2.99076 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ -0.90016 YZZ 0.00000 -- Transition Moments ZZZ -3.17499 -- Dipole Oscillator Strength 0.25150 -+ Occ. 3 b1 --- Virt. 6 a1 0.97526 -+ Occ. 4 a1 --- Virt. 7 b1 0.21256 -+ ---------------------------------------------------------------------------- -+ Root 6 singlet a1 0.663605774 a.u. 18.0576 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z 0.75398 -+ Transition Moments XX -2.03689 XY 0.00000 XZ -0.00000 -+ Transition Moments YY -0.12328 YZ 0.00000 ZZ -0.65306 -+ Dipole Oscillator Strength 0.25150 - -- Occ. 2 a1 --- Virt. 6 a1 0.09486 -- Occ. 3 b1 --- Virt. 7 b1 -0.96292 -- Occ. 4 a1 --- Virt. 6 a1 -0.12508 -- Occ. 4 a1 --- Virt. 9 a1 -0.10386 -- Occ. 4 a1 --- Virt. 11 a1 -0.08161 -- Occ. 5 b2 --- Virt. 10 b2 -0.15800 -- ------------------------------------------------------- -- Root 7 singlet a2 0.962306208 a.u. ( 26.1856954 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ Occ. 2 a1 --- Virt. 6 a1 0.09486 -+ Occ. 3 b1 --- Virt. 7 b1 0.96292 -+ Occ. 4 a1 --- Virt. 6 a1 0.12508 -+ Occ. 4 a1 --- Virt. 9 a1 0.10386 -+ Occ. 4 a1 --- Virt. 11 a1 -0.08161 -+ Occ. 5 b2 --- Virt. 10 b2 0.15800 -+ ---------------------------------------------------------------------------- -+ Root 7 singlet a2 0.962306208 a.u. 26.1857 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.42398 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ -0.19812 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 b2 --- Virt. 8 b1 0.99956 -- ------------------------------------------------------- -- Root 8 singlet b2 1.010100569 a.u. ( 27.4862467 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.40833 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.33992 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.48091 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 1.84755 YYZ 0.00000 YZZ 0.67571 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.11228 -+ Occ. 5 b2 --- Virt. 8 b1 -0.99956 -+ ---------------------------------------------------------------------------- -+ Root 8 singlet b2 1.010100569 a.u. 27.4862 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y 0.40833 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 -+ Transition Moments YY -0.00000 YZ 0.33992 ZZ 0.00000 -+ Dipole Oscillator Strength 0.11228 - -- Occ. 5 b2 --- Virt. 9 a1 -0.97219 -- Occ. 5 b2 --- Virt. 11 a1 -0.22508 -- ------------------------------------------------------- -- Root 9 singlet a1 1.020958106 a.u. ( 27.7816954 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z -0.22976 -- Transition Moments XX 0.83086 XY 0.00000 XZ 0.00000 -- Transition Moments YY -0.20565 YZ 0.00000 ZZ 0.50113 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.00281 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ -0.53178 YZZ 0.00000 -- Transition Moments ZZZ -1.63951 -- Dipole Oscillator Strength 0.03593 -+ Occ. 5 b2 --- Virt. 9 a1 0.97219 -+ Occ. 5 b2 --- Virt. 11 a1 -0.22508 -+ ---------------------------------------------------------------------------- -+ Root 9 singlet a1 1.020958106 a.u. 27.7817 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.22976 -+ Transition Moments XX 0.83086 XY 0.00000 XZ -0.00000 -+ Transition Moments YY -0.20565 YZ -0.00000 ZZ 0.50113 -+ Dipole Oscillator Strength 0.03593 - -- Occ. 2 a1 --- Virt. 6 a1 -0.93893 -- Occ. 4 a1 --- Virt. 9 a1 -0.13755 -- Occ. 5 b2 --- Virt. 10 b2 -0.30541 -- ------------------------------------------------------- -- Root 10 singlet b1 1.076371535 a.u. ( 29.2895722 eV) -- ------------------------------------------------------- -+ Occ. 2 a1 --- Virt. 6 a1 0.93893 -+ Occ. 4 a1 --- Virt. 9 a1 -0.13755 -+ Occ. 5 b2 --- Virt. 10 b2 -0.30541 -+ ---------------------------------------------------------------------------- -+ Root 10 singlet b1 1.076371535 a.u. 29.2896 eV -+ ---------------------------------------------------------------------------- - Transition Moments X 0.47819 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ -0.13748 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 1.33946 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.29917 XYZ 0.00000 XZZ 0.95485 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.16409 -+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.13748 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.16409 - -- Occ. 2 a1 --- Virt. 7 b1 0.58185 -- Occ. 3 b1 --- Virt. 9 a1 0.17115 -- Occ. 3 b1 --- Virt. 11 a1 -0.07118 -- Occ. 4 a1 --- Virt. 8 b1 0.78998 -+ Occ. 2 a1 --- Virt. 7 b1 -0.58185 -+ Occ. 3 b1 --- Virt. 9 a1 0.17115 -+ Occ. 3 b1 --- Virt. 11 a1 0.07118 -+ Occ. 4 a1 --- Virt. 8 b1 0.78998 - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926970 -- Excitation energy = 0.295376754447 -- Excited state energy = -76.124361172523 -+ Ground state energy = -76.419737926854 -+ Excitation energy = 0.295376754474 -+ Excited state energy = -76.124361172379 - - -- 10 smallest eigenvalue differences -+ 10 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 1 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 4 6 a1 0.06535 -0.37102 11.87 -- 3 1 5 7 a2 0.15123 -0.29196 12.06 -- 4 1 4 7 b1 0.15123 -0.37102 14.21 -- 5 1 3 6 b1 0.06535 -0.51498 15.79 -- 6 1 3 7 a1 0.15123 -0.51498 18.13 -- 7 1 5 8 a2 0.75685 -0.29196 28.54 -- 8 1 2 6 a1 0.06535 -0.99731 28.92 -- 9 1 5 9 b2 0.80551 -0.29196 29.86 -- 10 1 4 8 b1 0.75685 -0.37102 30.69 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 1 4 6 a1 -0.371 0.065 11.874 -+ 3 1 5 7 a2 -0.292 0.151 12.060 -+ 4 1 4 7 b1 -0.371 0.151 14.211 -+ 5 1 3 6 b1 -0.515 0.065 15.792 -+ 6 1 3 7 a1 -0.515 0.151 18.129 -+ 7 1 5 8 a2 -0.292 0.757 28.540 -+ 8 1 2 6 a1 -0.997 0.065 28.916 -+ 9 1 5 9 b2 -0.292 0.806 29.864 -+ 10 1 4 8 b1 -0.371 0.757 30.691 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -1525,119 +1502,119 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 10 0 0.73E-01 0.10+100 3.0 -- 2 20 0 0.32E-01 0.11E-01 3.0 -- 3 30 3 0.16E-01 0.31E-02 3.0 -- 4 37 7 0.22E-01 0.22E-02 2.2 -- 5 40 8 0.53E-02 0.57E-03 1.2 -- 6 42 9 0.63E-03 0.19E-04 1.0 -- 7 43 10 0.54E-04 0.11E-06 0.7 -+ 1 10 0 0.73E-01 0.10+100 2.0 -+ 2 20 0 0.32E-01 0.11E-01 2.0 -+ 3 30 3 0.16E-01 0.31E-02 2.0 -+ 4 37 7 0.22E-01 0.22E-02 1.5 -+ 5 40 8 0.53E-02 0.57E-03 0.9 -+ 6 42 9 0.63E-03 0.19E-04 0.7 -+ 7 43 10 0.54E-04 0.11E-06 0.6 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -+ Ground state a1 -76.419737926854 a.u. - -- ------------------------------------------------------- -- Root 1 triplet b2 0.267147049 a.u. ( 7.2694442 eV) -- ------------------------------------------------------- -+ ---------------------------------------------------------------------------- -+ Root 1 triplet b2 0.267147049 a.u. 7.2694 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 6 a1 0.99846 -- ------------------------------------------------------- -- Root 2 triplet a1 0.344563209 a.u. ( 9.3760460 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 6 a1 -0.99846 -+ ---------------------------------------------------------------------------- -+ Root 2 triplet a1 0.344563209 a.u. 9.3760 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 7 b1 0.06686 -- Occ. 4 a1 --- Virt. 6 a1 0.99542 -- Occ. 4 a1 --- Virt. 9 a1 -0.05058 -- ------------------------------------------------------- -- Root 3 triplet a2 0.349307772 a.u. ( 9.5051521 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 7 b1 -0.06686 -+ Occ. 4 a1 --- Virt. 6 a1 -0.99542 -+ Occ. 4 a1 --- Virt. 9 a1 0.05058 -+ ---------------------------------------------------------------------------- -+ Root 3 triplet a2 0.349307772 a.u. 9.5052 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 7 b1 -0.99797 -- ------------------------------------------------------- -- Root 4 triplet b1 0.418901449 a.u. ( 11.3988933 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 7 b1 0.99797 -+ ---------------------------------------------------------------------------- -+ Root 4 triplet b1 0.418901449 a.u. 11.3989 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 6 a1 -0.24097 -- Occ. 4 a1 --- Virt. 7 b1 -0.96674 -- Occ. 4 a1 --- Virt. 8 b1 -0.06489 -- ------------------------------------------------------- -- Root 5 triplet b1 0.482245154 a.u. ( 13.1225639 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 6 a1 -0.24097 -+ Occ. 4 a1 --- Virt. 7 b1 -0.96674 -+ Occ. 4 a1 --- Virt. 8 b1 -0.06489 -+ ---------------------------------------------------------------------------- -+ Root 5 triplet b1 0.482245154 a.u. 13.1226 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 6 a1 -0.96696 -- Occ. 3 b1 --- Virt. 9 a1 0.05175 -- Occ. 4 a1 --- Virt. 7 b1 0.24346 -- ------------------------------------------------------- -- Root 6 triplet a1 0.547157754 a.u. ( 14.8889264 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 6 a1 -0.96696 -+ Occ. 3 b1 --- Virt. 9 a1 0.05175 -+ Occ. 4 a1 --- Virt. 7 b1 0.24346 -+ ---------------------------------------------------------------------------- -+ Root 6 triplet a1 0.547157754 a.u. 14.8889 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 2 a1 --- Virt. 6 a1 0.05763 -- Occ. 3 b1 --- Virt. 7 b1 0.99063 -- Occ. 3 b1 --- Virt. 8 b1 0.07149 -- Occ. 3 b1 --- Virt. 12 b1 -0.05439 -- Occ. 4 a1 --- Virt. 6 a1 -0.07162 -- ------------------------------------------------------- -- Root 7 triplet a1 0.946720987 a.u. ( 25.7615998 eV) -- ------------------------------------------------------- -+ Occ. 2 a1 --- Virt. 6 a1 -0.05763 -+ Occ. 3 b1 --- Virt. 7 b1 0.99063 -+ Occ. 3 b1 --- Virt. 8 b1 0.07149 -+ Occ. 3 b1 --- Virt. 12 b1 0.05439 -+ Occ. 4 a1 --- Virt. 6 a1 -0.07162 -+ ---------------------------------------------------------------------------- -+ Root 7 triplet a1 0.946720987 a.u. 25.7616 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 2 a1 --- Virt. 6 a1 0.87385 -- Occ. 2 a1 --- Virt. 9 a1 -0.06323 -- Occ. 3 b1 --- Virt. 7 b1 -0.07834 -- Occ. 3 b1 --- Virt. 8 b1 0.05758 -- Occ. 3 b1 --- Virt. 12 b1 -0.05417 -- Occ. 4 a1 --- Virt. 9 a1 -0.23540 -- Occ. 4 a1 --- Virt. 11 a1 -0.08491 -- Occ. 5 b2 --- Virt. 10 b2 -0.39142 -- ------------------------------------------------------- -- Root 8 triplet a2 0.949754726 a.u. ( 25.8441520 eV) -- ------------------------------------------------------- -+ Occ. 2 a1 --- Virt. 6 a1 0.87385 -+ Occ. 2 a1 --- Virt. 9 a1 -0.06323 -+ Occ. 3 b1 --- Virt. 7 b1 0.07834 -+ Occ. 3 b1 --- Virt. 8 b1 -0.05758 -+ Occ. 3 b1 --- Virt. 12 b1 -0.05417 -+ Occ. 4 a1 --- Virt. 9 a1 0.23540 -+ Occ. 4 a1 --- Virt. 11 a1 -0.08491 -+ Occ. 5 b2 --- Virt. 10 b2 0.39142 -+ ---------------------------------------------------------------------------- -+ Root 8 triplet a2 0.949754726 a.u. 25.8442 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 8 b1 -0.99852 -- ------------------------------------------------------- -- Root 9 triplet b2 0.971912378 a.u. ( 26.4470927 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 8 b1 0.99852 -+ ---------------------------------------------------------------------------- -+ Root 9 triplet b2 0.971912378 a.u. 26.4471 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 4 a1 --- Virt. 10 b2 -0.12215 -- Occ. 5 b2 --- Virt. 9 a1 -0.97740 -- Occ. 5 b2 --- Virt. 11 a1 -0.16502 -- ------------------------------------------------------- -- Root 10 triplet a1 0.999273022 a.u. ( 27.1916140 eV) -- ------------------------------------------------------- -+ Occ. 4 a1 --- Virt. 10 b2 -0.12215 -+ Occ. 5 b2 --- Virt. 9 a1 -0.97740 -+ Occ. 5 b2 --- Virt. 11 a1 0.16502 -+ ---------------------------------------------------------------------------- -+ Root 10 triplet a1 0.999273022 a.u. 27.1916 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 2 a1 --- Virt. 6 a1 0.45129 -- Occ. 4 a1 --- Virt. 9 a1 0.18917 -- Occ. 4 a1 --- Virt. 11 a1 0.18125 -- Occ. 5 b2 --- Virt. 10 b2 0.85139 -+ Occ. 2 a1 --- Virt. 6 a1 0.45129 -+ Occ. 4 a1 --- Virt. 9 a1 -0.18917 -+ Occ. 4 a1 --- Virt. 11 a1 0.18125 -+ Occ. 5 b2 --- Virt. 10 b2 -0.85139 - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926970 -- Excitation energy = 0.267147048664 -- Excited state energy = -76.152590878305 -+ Ground state energy = -76.419737926854 -+ Excitation energy = 0.267147048686 -+ Excited state energy = -76.152590878168 - - -- Task times cpu: 27.3s wall: 27.4s -+ Task times cpu: 18.4s wall: 18.5s - - - NWChem Input Module -@@ -1652,6 +1629,24 @@ - TDDFT H2O B3LYP/6-31G** QA TEST - - -+ -+ -+ Summary of "ao basis" -> "ao basis" (cartesian) -+ ------------------------------------------------------------------------------ -+ Tag Description Shells Functions and Types -+ ---------------- ------------------------------ ------ --------------------- -+ O 6-31G** 6 15 3s2p1d -+ H 6-31G** 3 5 2s1p -+ -+ -+ Symmetry analysis of basis -+ -------------------------- -+ -+ a1 12 -+ a2 2 -+ b1 7 -+ b2 4 -+ - Caching 1-el integrals - - General Information -@@ -1736,100 +1731,111 @@ - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a2 15 a1 - -- Time after variat. SCF: 55.5 -- Time prior to 1st pass: 55.5 -+ Time after variat. SCF: 37.0 -+ Time prior to 1st pass: 37.0 - - #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddft_h2o_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 -- Max. records in memory = 2 Max. records in file = 58806 -+ Max. records in memory = 2 Max. records in file = 17697 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./tddft_h2o_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 -- Max. records in memory = 23 Max. recs in file = 313621 -+ Max. records in memory = 23 Max. recs in file = 94384 - - - Memory utilization after 1st SCF pass: -- Heap Space remaining (MW): 15.97 15968615 -- Stack Space remaining (MW): 16.38 16383754 -+ Heap Space remaining (MW): 12.69 12691738 -+ Stack Space remaining (MW): 13.11 13106924 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ -- d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 1.17D-08 9.43D-14 55.8 -- d= 0,ls=0.0,diis 2 -76.4197379270 -8.53D-14 7.62D-09 1.60D-13 56.0 -+ d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 1.17D-08 9.42D-14 37.2 -+ d= 0,ls=0.0,diis 2 -76.4197379269 -2.98D-13 7.62D-09 1.60D-13 37.4 - - -- Total DFT energy = -76.419737926971 -- One electron energy = -123.023474430090 -- Coulomb energy = 46.835825759709 -- Exchange-Corr. energy = -9.351530639141 -+ Total DFT energy = -76.419737926855 -+ One electron energy = -123.023474430511 -+ Coulomb energy = 46.835825760308 -+ Exchange-Corr. energy = -9.351530639204 - Nuclear repulsion energy = 9.119441382552 - - Numeric. integr. density = 10.000001105934 - -- Total iterative time = 0.5s -+ Total iterative time = 0.4s - - - -+ Occupations of the irreducible representations -+ ---------------------------------------------- -+ -+ irrep alpha beta -+ -------- -------- -------- -+ a1 3.0 3.0 -+ a2 0.0 0.0 -+ b1 1.0 1.0 -+ b2 1.0 1.0 -+ -+ - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.3D-13, 1.1D-16, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -2.3D-13, 1.2D-16, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.992881 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.973140D-01 Symmetry=a1 -- MO Center= -5.1D-11, -8.1D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= -5.2D-11, -8.3D-13, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.467607 1 O s 6 0.422148 1 O s -- 1 -0.210485 1 O s 21 0.151985 3 H s -- 16 0.151985 2 H s -+ 1 -0.210485 1 O s 16 0.151985 2 H s -+ 21 0.151985 3 H s - - Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 7.9D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 3 -0.513996 1 O px 7 -0.247229 1 O px -- 16 -0.244124 2 H s 21 0.244124 3 H s -- 17 -0.157241 2 H s 22 0.157241 3 H s -+ 3 0.513996 1 O px 7 0.247229 1 O px -+ 16 0.244124 2 H s 21 -0.244124 3 H s -+ 17 0.157241 2 H s 22 -0.157241 3 H s - - Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= -1.8D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01 -+ MO Center= -2.2D-12, -2.4D-13, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 -0.552652 1 O pz 6 -0.416361 1 O s -- 9 -0.364042 1 O pz 2 -0.174171 1 O s -+ 5 0.552652 1 O pz 6 0.416361 1 O s -+ 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -2.0D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -3.2D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 -- MO Center= 2.2D-11, 6.9D-14, -6.2D-01, r^2= 2.4D+00 -+ MO Center= 2.1D-11, 6.2D-14, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.261195 1 O s 17 0.969306 2 H s -- 22 0.969306 3 H s 9 0.469996 1 O pz -- 5 0.275960 1 O pz -+ 6 1.261195 1 O s 17 -0.969306 2 H s -+ 22 -0.969306 3 H s 9 -0.469996 1 O pz -+ 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 -- MO Center= -6.8D-11, 7.2D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= -6.5D-11, 3.0D-23, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 -1.286510 3 H s 17 1.286510 2 H s -+ 17 1.286510 2 H s 22 -1.286510 3 H s - 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 4.3D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 1.9D-11, 3.4D-23, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.795376 2 H s 22 0.795376 3 H s -@@ -1838,66 +1844,66 @@ - 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 -- MO Center= -3.9D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -1.6D-12, 6.5D-16, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 0.647807 1 O pz 22 -0.601436 3 H s -- 17 -0.601436 2 H s 21 0.566894 3 H s -- 16 0.566894 2 H s 9 -0.558049 1 O pz -+ 5 0.647807 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566894 2 H s -+ 21 0.566894 3 H s 9 -0.558049 1 O pz - 10 0.262150 1 O dxx 6 0.238812 1 O s -- 23 -0.164396 3 H px 18 0.164396 2 H px -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 -- MO Center= -1.4D-13, 8.2D-12, 1.1D-01, r^2= 1.1D+00 -+ MO Center= -7.2D-14, 6.5D-12, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 -- MO Center= -2.0D-11, -7.8D-12, 2.6D-01, r^2= 1.5D+00 -+ MO Center= 6.2D-12, -6.9D-12, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.350166 1 O s 2 -0.816728 1 O s - 9 0.807033 1 O pz 5 -0.529854 1 O pz -- 21 0.502429 3 H s 16 0.502429 2 H s -- 22 -0.381525 3 H s 17 -0.381525 2 H s -+ 16 0.502429 2 H s 21 0.502429 3 H s -+ 17 -0.381525 2 H s 22 -0.381525 3 H s - 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= -3.4D-12, 1.5D-23, 1.2D-01, r^2= 1.6D+00 -+ MO Center= -5.1D-12, -2.6D-24, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 22 -0.963662 3 H s -- 17 0.963662 2 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152363 2 H s -- 21 -0.152363 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s -+ 21 0.152363 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 -- MO Center= 1.3D-11, 4.2D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= 4.0D-12, 4.5D-13, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.527323 1 O s 2 -1.425462 1 O s - 9 -0.990461 1 O pz 17 -0.770199 2 H s - 22 -0.770199 3 H s 10 -0.625764 1 O dxx - 5 0.351436 1 O pz 15 -0.333460 1 O dzz -- 21 -0.326676 3 H s 16 -0.326676 2 H s -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 -- MO Center= 1.9D-12, -2.6D-14, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 1.8D-12, -2.0D-14, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 11 -1.177966 1 O dxy 19 -0.350698 2 H py -- 24 0.350698 3 H py -+ 11 1.177966 1 O dxy 19 0.350698 2 H py -+ 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -5.9D-12, -9.8D-14, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -4.3D-12, -9.7D-14, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -0.901910 1 O s 15 0.788597 1 O dzz -- 9 0.519667 1 O pz 2 0.323896 1 O s -- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz -- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy -- 21 0.237555 3 H s 16 0.237555 2 H s -+ 6 0.901910 1 O s 15 -0.788597 1 O dzz -+ 9 -0.519667 1 O pz 2 -0.323896 1 O s -+ 10 0.255739 1 O dxx 20 0.248206 2 H pz -+ 25 0.248206 3 H pz 13 0.245549 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - center of mass -@@ -1915,17 +1921,17 @@ - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- -- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 -+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - -- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 -- 1 0 1 0 0.000000 0.000000 0.000000 0.000000 -+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 -+ 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 - - 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075 -- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 -+ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 -- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 -+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 - - -@@ -1970,7 +1976,7 @@ - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 9 -- Max subspacesize : 100 -+ Max subspacesize : 5800 - Max iterations : 100 - Target root : 1 - Target symmetry : none -@@ -1980,26 +1986,26 @@ - - Memory Information - ------------------ -- Available GA space size is 32767375 doubles -- Available MA space size is 32766361 doubles -+ Available GA space size is 26213775 doubles -+ Available MA space size is 26212684 doubles - Length of a trial vector is 100 - Algorithm : Incore multiple tensor contraction -- Estimated peak GA usage is 89300 doubles -+ Estimated peak GA usage is 2369300 doubles - Estimated peak MA usage is 57600 doubles - -- 9 smallest eigenvalue differences -+ 9 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 1 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 4 6 a1 0.06535 -0.37102 11.87 -- 3 1 5 7 a2 0.15123 -0.29196 12.06 -- 4 1 4 7 b1 0.15123 -0.37102 14.21 -- 5 1 3 6 b1 0.06535 -0.51498 15.79 -- 6 1 3 7 a1 0.15123 -0.51498 18.13 -- 7 1 5 8 a2 0.75685 -0.29196 28.54 -- 8 1 2 6 a1 0.06535 -0.99731 28.92 -- 9 1 5 9 b2 0.80551 -0.29196 29.86 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 1 4 6 a1 -0.371 0.065 11.874 -+ 3 1 5 7 a2 -0.292 0.151 12.060 -+ 4 1 4 7 b1 -0.371 0.151 14.211 -+ 5 1 3 6 b1 -0.515 0.065 15.792 -+ 6 1 3 7 a1 -0.515 0.151 18.129 -+ 7 1 5 8 a2 -0.292 0.757 28.540 -+ 8 1 2 6 a1 -0.997 0.065 28.916 -+ 9 1 5 9 b2 -0.292 0.806 29.864 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -2007,166 +2013,130 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 9 0 0.44E+00 0.10+100 2.7 -- 2 27 0 0.52E-01 0.53E-01 4.8 -- 3 45 1 0.12E-01 0.86E-03 4.7 -- 4 61 4 0.24E-02 0.19E-04 4.3 -- 5 71 7 0.40E-03 0.55E-06 2.8 -- 6 75 9 0.66E-04 0.13E-07 1.4 -+ 1 9 0 0.44E+00 0.10+100 1.8 -+ 2 27 0 0.52E-01 0.53E-01 3.3 -+ 3 45 1 0.12E-01 0.86E-03 3.2 -+ 4 61 4 0.24E-02 0.19E-04 2.9 -+ 5 71 7 0.40E-03 0.55E-06 2.0 -+ 6 75 9 0.66E-04 0.13E-07 1.0 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -+ Ground state a1 -76.419737926855 a.u. - -- ------------------------------------------------------- -- Root 1 singlet b2 0.294221000 a.u. ( 8.0061642 eV) -- ------------------------------------------------------- -+ ---------------------------------------------------------------------------- -+ Root 1 singlet b2 0.294221000 a.u. 8.0062 eV -+ ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.26890 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.08066 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY -0.93672 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY -1.60959 YYZ 0.00000 YZZ -0.72276 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.01418 -+ Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 -+ Transition Moments YY 0.00000 YZ 0.08066 ZZ -0.00000 -+ Dipole Oscillator Strength 0.01418 - -- Occ. 5 b2 --- Virt. 6 a1 1.00002 X -- ------------------------------------------------------- -- Root 2 singlet a2 0.369097182 a.u. ( 10.0436496 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.24936 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ -0.34740 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Occ. 5 b2 --- Virt. 6 a1 -1.00002 X -+ ---------------------------------------------------------------------------- -+ Root 2 singlet a2 0.369097182 a.u. 10.0436 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z 0.00000 -+ Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 b2 --- Virt. 7 b1 -0.99936 X -- ------------------------------------------------------- -- Root 3 singlet a1 0.387064420 a.u. ( 10.5325632 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z -0.60463 -- Transition Moments XX 0.62350 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.72772 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ -0.91748 YZZ 0.00000 -- Transition Moments ZZZ -3.60522 -- Dipole Oscillator Strength 0.09433 -+ Occ. 5 b2 --- Virt. 7 b1 0.99936 X -+ ---------------------------------------------------------------------------- -+ Root 3 singlet a1 0.387064420 a.u. 10.5326 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z -0.60463 -+ Transition Moments XX 0.62350 XY -0.00000 XZ 0.00000 -+ Transition Moments YY 0.09429 YZ -0.00000 ZZ 0.45941 -+ Dipole Oscillator Strength 0.09433 - -- Occ. 3 b1 --- Virt. 7 b1 -0.11875 X -- Occ. 4 a1 --- Virt. 6 a1 -0.99241 X -- ------------------------------------------------------- -- Root 4 singlet b1 0.466992132 a.u. ( 12.7075079 eV) -- ------------------------------------------------------- -- Transition Moments X -0.47326 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.58528 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX -2.47430 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY -0.51687 XYZ 0.00000 XZZ -1.56810 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.06973 -+ Occ. 3 b1 --- Virt. 7 b1 0.11875 X -+ Occ. 4 a1 --- Virt. 6 a1 -0.99241 X -+ ---------------------------------------------------------------------------- -+ Root 4 singlet b1 0.466992132 a.u. 12.7075 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.47326 Y 0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.58528 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.06973 - -- Occ. 3 b1 --- Virt. 6 a1 0.19330 X -- Occ. 4 a1 --- Virt. 7 b1 0.98016 X -- ------------------------------------------------------- -- Root 5 singlet b1 0.533227391 a.u. ( 14.5098617 eV) -- ------------------------------------------------------- -- Transition Moments X -1.05196 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.96330 -+ Occ. 3 b1 --- Virt. 6 a1 0.19330 X -+ Occ. 4 a1 --- Virt. 7 b1 -0.98016 X -+ ---------------------------------------------------------------------------- -+ Root 5 singlet b1 0.533227391 a.u. 14.5099 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 1.05196 Y -0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY 0.00000 XZ -0.96330 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX -7.34419 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY -1.45603 XYZ 0.00000 XZZ -2.57081 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.39338 -+ Dipole Oscillator Strength 0.39338 - -- Occ. 3 b1 --- Virt. 6 a1 -0.98069 X -- Occ. 4 a1 --- Virt. 7 b1 0.19253 X -- ------------------------------------------------------- -- Root 6 singlet a1 0.652737975 a.u. ( 17.7619116 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z -0.68471 -- Transition Moments XX 1.92244 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.09170 YZ 0.00000 ZZ 0.58365 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -2.81222 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ -0.83325 YZZ 0.00000 -- Transition Moments ZZZ -2.91254 -- Dipole Oscillator Strength 0.20401 -+ Occ. 3 b1 --- Virt. 6 a1 0.98069 X -+ Occ. 4 a1 --- Virt. 7 b1 0.19253 X -+ ---------------------------------------------------------------------------- -+ Root 6 singlet a1 0.652737975 a.u. 17.7619 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z 0.68471 -+ Transition Moments XX -1.92244 XY 0.00000 XZ -0.00000 -+ Transition Moments YY -0.09170 YZ 0.00000 ZZ -0.58365 -+ Dipole Oscillator Strength 0.20401 - -- Occ. 2 a1 --- Virt. 6 a1 0.07438 X -- Occ. 3 b1 --- Virt. 7 b1 0.97814 X -- Occ. 4 a1 --- Virt. 6 a1 -0.11134 X -- Occ. 4 a1 --- Virt. 9 a1 0.08439 X -- Occ. 4 a1 --- Virt. 11 a1 -0.06625 X -- Occ. 5 b2 --- Virt. 10 b2 -0.12788 X -- ------------------------------------------------------- -- Root 7 singlet a2 0.962204477 a.u. ( 26.1829271 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.41976 XZ 0.00000 -+ Occ. 2 a1 --- Virt. 6 a1 0.07438 X -+ Occ. 3 b1 --- Virt. 7 b1 0.97814 X -+ Occ. 4 a1 --- Virt. 6 a1 0.11134 X -+ Occ. 4 a1 --- Virt. 9 a1 0.08439 X -+ Occ. 4 a1 --- Virt. 11 a1 -0.06625 X -+ Occ. 5 b2 --- Virt. 10 b2 0.12788 X -+ ---------------------------------------------------------------------------- -+ Root 7 singlet a2 0.962204477 a.u. 26.1829 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX 0.00000 XY -0.41976 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.19957 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 b2 --- Virt. 8 b1 0.99958 X -- ------------------------------------------------------- -- Root 8 singlet b2 1.009123499 a.u. ( 27.4596592 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y -0.39330 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ -0.33633 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY -0.47047 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY -1.82858 YYZ 0.00000 YZZ -0.66686 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.10406 -+ Occ. 5 b2 --- Virt. 8 b1 -0.99958 X -+ ---------------------------------------------------------------------------- -+ Root 8 singlet b2 1.009123499 a.u. 27.4597 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y 0.39330 Z 0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ 0.33633 ZZ 0.00000 -+ Dipole Oscillator Strength 0.10406 - -- Occ. 5 b2 --- Virt. 9 a1 -0.97515 X -- Occ. 5 b2 --- Virt. 11 a1 0.21394 X -- ------------------------------------------------------- -- Root 9 singlet a1 1.018624616 a.u. ( 27.7181979 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.22039 -- Transition Moments XX -0.78607 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.18701 YZ 0.00000 ZZ -0.47718 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.93141 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.50865 YZZ 0.00000 -- Transition Moments ZZZ 1.56142 -- Dipole Oscillator Strength 0.03298 -+ Occ. 5 b2 --- Virt. 9 a1 0.97515 X -+ Occ. 5 b2 --- Virt. 11 a1 -0.21394 X -+ ---------------------------------------------------------------------------- -+ Root 9 singlet a1 1.018624616 a.u. 27.7182 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.22039 -+ Transition Moments XX 0.78607 XY 0.00000 XZ 0.00000 -+ Transition Moments YY -0.18701 YZ -0.00000 ZZ 0.47718 -+ Dipole Oscillator Strength 0.03298 - -- Occ. 2 a1 --- Virt. 6 a1 0.94922 X -- Occ. 4 a1 --- Virt. 9 a1 -0.12842 X -- Occ. 5 b2 --- Virt. 10 b2 0.27970 X -+ Occ. 2 a1 --- Virt. 6 a1 0.94922 X -+ Occ. 4 a1 --- Virt. 9 a1 -0.12842 X -+ Occ. 5 b2 --- Virt. 10 b2 -0.27970 X - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926971 -- Excitation energy = 0.294221000360 -- Excited state energy = -76.125516926611 -+ Ground state energy = -76.419737926855 -+ Excitation energy = 0.294221000398 -+ Excited state energy = -76.125516926457 - - -- 9 smallest eigenvalue differences -+ 9 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 1 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 4 6 a1 0.06535 -0.37102 11.87 -- 3 1 5 7 a2 0.15123 -0.29196 12.06 -- 4 1 4 7 b1 0.15123 -0.37102 14.21 -- 5 1 3 6 b1 0.06535 -0.51498 15.79 -- 6 1 3 7 a1 0.15123 -0.51498 18.13 -- 7 1 5 8 a2 0.75685 -0.29196 28.54 -- 8 1 2 6 a1 0.06535 -0.99731 28.92 -- 9 1 5 9 b2 0.80551 -0.29196 29.86 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 1 4 6 a1 -0.371 0.065 11.874 -+ 3 1 5 7 a2 -0.292 0.151 12.060 -+ 4 1 4 7 b1 -0.371 0.151 14.211 -+ 5 1 3 6 b1 -0.515 0.065 15.792 -+ 6 1 3 7 a1 -0.515 0.151 18.129 -+ 7 1 5 8 a2 -0.292 0.757 28.540 -+ 8 1 2 6 a1 -0.997 0.065 28.916 -+ 9 1 5 9 b2 -0.292 0.806 29.864 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -2174,109 +2144,109 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 9 0 0.13E+00 0.10+100 2.6 -- 2 27 0 0.67E-01 0.14E-01 4.7 -- 3 45 0 0.26E-01 0.64E-02 5.0 -- 4 62 4 0.56E-02 0.24E-03 4.8 -- 5 72 7 0.65E-03 0.75E-05 3.0 -- 6 76 8 0.14E-03 0.32E-07 1.5 -- 7 78 9 0.43E-04 0.10E-08 1.0 -+ 1 9 0 0.13E+00 0.10+100 1.8 -+ 2 27 0 0.67E-01 0.14E-01 3.2 -+ 3 45 0 0.26E-01 0.64E-02 3.2 -+ 4 62 4 0.56E-02 0.24E-03 3.1 -+ 5 72 7 0.65E-03 0.75E-05 2.0 -+ 6 76 8 0.14E-03 0.32E-07 1.0 -+ 7 78 9 0.43E-04 0.10E-08 0.7 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -+ Ground state a1 -76.419737926855 a.u. - -- ------------------------------------------------------- -- Root 1 triplet b2 0.265905120 a.u. ( 7.2356495 eV) -- ------------------------------------------------------- -+ ---------------------------------------------------------------------------- -+ Root 1 triplet b2 0.265905120 a.u. 7.2356 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 6 a1 0.99896 X -- ------------------------------------------------------- -- Root 2 triplet a1 0.342027715 a.u. ( 9.3070516 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 6 a1 -0.99896 X -+ ---------------------------------------------------------------------------- -+ Root 2 triplet a1 0.342027715 a.u. 9.3071 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 7 b1 -0.07910 X -- Occ. 4 a1 --- Virt. 6 a1 0.99528 X -- Occ. 4 a1 --- Virt. 9 a1 0.05540 X -- ------------------------------------------------------- -- Root 3 triplet a2 0.348121083 a.u. ( 9.4728607 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 7 b1 0.07910 X -+ Occ. 4 a1 --- Virt. 6 a1 0.99528 X -+ Occ. 4 a1 --- Virt. 9 a1 -0.05540 X -+ ---------------------------------------------------------------------------- -+ Root 3 triplet a2 0.348121083 a.u. 9.4729 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 7 b1 -0.99830 X -- ------------------------------------------------------- -- Root 4 triplet b1 0.415497570 a.u. ( 11.3062689 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 7 b1 -0.99830 X -+ ---------------------------------------------------------------------------- -+ Root 4 triplet b1 0.415497570 a.u. 11.3063 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 6 a1 0.26602 X -- Occ. 4 a1 --- Virt. 7 b1 -0.96114 X -- Occ. 4 a1 --- Virt. 8 b1 -0.06943 X -- ------------------------------------------------------- -- Root 5 triplet b1 0.480288082 a.u. ( 13.0693092 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 6 a1 0.26602 X -+ Occ. 4 a1 --- Virt. 7 b1 0.96114 X -+ Occ. 4 a1 --- Virt. 8 b1 0.06943 X -+ ---------------------------------------------------------------------------- -+ Root 5 triplet b1 0.480288082 a.u. 13.0693 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 6 a1 0.96099 X -- Occ. 3 b1 --- Virt. 9 a1 0.05448 X -- Occ. 4 a1 --- Virt. 7 b1 0.26744 X -- ------------------------------------------------------- -- Root 6 triplet a1 0.542223017 a.u. ( 14.7546453 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 6 a1 0.96099 X -+ Occ. 3 b1 --- Virt. 9 a1 -0.05448 X -+ Occ. 4 a1 --- Virt. 7 b1 -0.26744 X -+ ---------------------------------------------------------------------------- -+ Root 6 triplet a1 0.542223017 a.u. 14.7546 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 2 a1 --- Virt. 6 a1 0.06283 X -- Occ. 3 b1 --- Virt. 7 b1 -0.99025 X -- Occ. 3 b1 --- Virt. 8 b1 -0.07817 X -- Occ. 3 b1 --- Virt. 12 b1 0.05866 X -- Occ. 4 a1 --- Virt. 6 a1 -0.08307 X -- ------------------------------------------------------- -- Root 7 triplet a1 0.942023329 a.u. ( 25.6337700 eV) -- ------------------------------------------------------- -+ Occ. 2 a1 --- Virt. 6 a1 0.06283 X -+ Occ. 3 b1 --- Virt. 7 b1 -0.99025 X -+ Occ. 3 b1 --- Virt. 8 b1 -0.07817 X -+ Occ. 3 b1 --- Virt. 12 b1 -0.05866 X -+ Occ. 4 a1 --- Virt. 6 a1 0.08307 X -+ ---------------------------------------------------------------------------- -+ Root 7 triplet a1 0.942023329 a.u. 25.6338 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 2 a1 --- Virt. 6 a1 0.84757 X -- Occ. 2 a1 --- Virt. 9 a1 0.06565 X -- Occ. 3 b1 --- Virt. 7 b1 0.08711 X -- Occ. 3 b1 --- Virt. 8 b1 -0.07050 X -- Occ. 3 b1 --- Virt. 12 b1 0.05956 X -- Occ. 4 a1 --- Virt. 9 a1 0.26129 X -- Occ. 4 a1 --- Virt. 11 a1 -0.09677 X -- Occ. 5 b2 --- Virt. 10 b2 -0.42574 X -- ------------------------------------------------------- -- Root 8 triplet a2 0.949236740 a.u. ( 25.8300569 eV) -- ------------------------------------------------------- -+ Occ. 2 a1 --- Virt. 6 a1 -0.84757 X -+ Occ. 2 a1 --- Virt. 9 a1 0.06565 X -+ Occ. 3 b1 --- Virt. 7 b1 -0.08711 X -+ Occ. 3 b1 --- Virt. 8 b1 0.07050 X -+ Occ. 3 b1 --- Virt. 12 b1 0.05956 X -+ Occ. 4 a1 --- Virt. 9 a1 -0.26129 X -+ Occ. 4 a1 --- Virt. 11 a1 0.09677 X -+ Occ. 5 b2 --- Virt. 10 b2 -0.42574 X -+ ---------------------------------------------------------------------------- -+ Root 8 triplet a2 0.949236740 a.u. 25.8301 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 8 b1 -0.99853 X -- ------------------------------------------------------- -- Root 9 triplet b2 0.970542370 a.u. ( 26.4098129 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 8 b1 -0.99853 X -+ ---------------------------------------------------------------------------- -+ Root 9 triplet b2 0.970542370 a.u. 26.4098 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 4 a1 --- Virt. 10 b2 0.12892 X -- Occ. 5 b2 --- Virt. 9 a1 -0.97615 X -- Occ. 5 b2 --- Virt. 11 a1 0.16889 X -+ Occ. 4 a1 --- Virt. 10 b2 -0.12892 X -+ Occ. 5 b2 --- Virt. 9 a1 -0.97615 X -+ Occ. 5 b2 --- Virt. 11 a1 0.16889 X - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926971 -- Excitation energy = 0.265905119631 -- Excited state energy = -76.153832807340 -+ Ground state energy = -76.419737926855 -+ Excitation energy = 0.265905119664 -+ Excited state energy = -76.153832807191 - - -- Task times cpu: 44.0s wall: 44.1s -+ Task times cpu: 29.8s wall: 29.9s - - - NWChem Input Module -@@ -2291,6 +2261,24 @@ - TDDFT H2O B3LYP/6-31G** QA TEST - - -+ -+ -+ Summary of "ao basis" -> "ao basis" (cartesian) -+ ------------------------------------------------------------------------------ -+ Tag Description Shells Functions and Types -+ ---------------- ------------------------------ ------ --------------------- -+ O 6-31G** 6 15 3s2p1d -+ H 6-31G** 3 5 2s1p -+ -+ -+ Symmetry analysis of basis -+ -------------------------- -+ -+ a1 12 -+ a2 2 -+ b1 7 -+ b2 4 -+ - Caching 1-el integrals - - General Information -@@ -2375,100 +2363,111 @@ - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a2 15 a1 - -- Time after variat. SCF: 99.5 -- Time prior to 1st pass: 99.5 -+ Time after variat. SCF: 66.8 -+ Time prior to 1st pass: 66.8 - - #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddft_h2o_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 -- Max. records in memory = 2 Max. records in file = 58806 -+ Max. records in memory = 2 Max. records in file = 17697 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./tddft_h2o_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 -- Max. records in memory = 23 Max. recs in file = 313621 -+ Max. records in memory = 23 Max. recs in file = 94384 - - - Memory utilization after 1st SCF pass: -- Heap Space remaining (MW): 15.97 15968615 -- Stack Space remaining (MW): 16.38 16383754 -+ Heap Space remaining (MW): 12.69 12691738 -+ Stack Space remaining (MW): 13.11 13106924 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ -- d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 8.23D-10 4.32D-16 99.8 -- d= 0,ls=0.0,diis 2 -76.4197379270 1.42D-13 5.09D-10 6.62D-16 100.0 -+ d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 8.23D-10 4.32D-16 67.0 -+ d= 0,ls=0.0,diis 2 -76.4197379269 -2.70D-13 5.10D-10 6.61D-16 67.2 - - -- Total DFT energy = -76.419737926971 -- One electron energy = -123.023475209748 -- Coulomb energy = 46.835826645279 -- Exchange-Corr. energy = -9.351530745054 -+ Total DFT energy = -76.419737926855 -+ One electron energy = -123.023475209758 -+ Coulomb energy = 46.835826645412 -+ Exchange-Corr. energy = -9.351530745061 - Nuclear repulsion energy = 9.119441382552 - - Numeric. integr. density = 10.000001105934 - -- Total iterative time = 0.5s -+ Total iterative time = 0.4s - - - -+ Occupations of the irreducible representations -+ ---------------------------------------------- -+ -+ irrep alpha beta -+ -------- -------- -------- -+ a1 3.0 3.0 -+ a2 0.0 0.0 -+ b1 1.0 1.0 -+ b2 1.0 1.0 -+ -+ - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.3D-13, 9.4D-17, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -2.2D-13, 1.8D-16, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 1 -0.992881 1 O s -+ 1 0.992881 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.973140D-01 Symmetry=a1 -- MO Center= -5.4D-11, -8.5D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= -5.3D-11, -8.0D-13, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.467607 1 O s 6 0.422148 1 O s -- 1 -0.210485 1 O s 21 0.151985 3 H s -- 16 0.151985 2 H s -+ 1 -0.210485 1 O s 16 0.151985 2 H s -+ 21 0.151985 3 H s - - Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 8.2D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 3 -0.513996 1 O px 7 -0.247229 1 O px -- 16 -0.244124 2 H s 21 0.244124 3 H s -- 17 -0.157241 2 H s 22 0.157241 3 H s -+ 3 0.513996 1 O px 7 0.247229 1 O px -+ 16 0.244124 2 H s 21 -0.244124 3 H s -+ 17 0.157241 2 H s 22 -0.157241 3 H s - - Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= -2.4D-12, -2.4D-13, 1.9D-01, r^2= 7.0D-01 -+ MO Center= -1.0D-11, 2.6D-24, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.552653 1 O pz 6 0.416361 1 O s - 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -6.6D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -4.3D-13, 7.4D-13, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 4 -0.643967 1 O py 8 -0.494567 1 O py -+ 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 -- MO Center= -1.8D-11, -1.7D-13, -6.2D-01, r^2= 2.4D+00 -+ MO Center= -4.9D-12, 7.2D-14, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.261195 1 O s 22 0.969306 3 H s -- 17 0.969306 2 H s 9 0.469996 1 O pz -- 5 0.275960 1 O pz -+ 6 1.261195 1 O s 17 -0.969306 2 H s -+ 22 -0.969306 3 H s 9 -0.469996 1 O pz -+ 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 -- MO Center= -3.7D-12, 7.1D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= -3.8D-11, 7.3D-14, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 1.286510 3 H s 17 -1.286510 2 H s -- 7 0.758485 1 O px 3 0.410623 1 O px -+ 17 1.286510 2 H s 22 -1.286510 3 H s -+ 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= -5.1D-12, 1.7D-23, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 4.0D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.795376 2 H s 22 0.795376 3 H s -@@ -2477,66 +2476,66 @@ - 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 -- MO Center= 1.2D-11, -3.3D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -3.5D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 -0.647807 1 O pz 17 0.601436 2 H s -- 22 0.601436 3 H s 16 -0.566894 2 H s -- 21 -0.566894 3 H s 9 0.558049 1 O pz -- 10 -0.262150 1 O dxx 6 -0.238812 1 O s -- 18 -0.164396 2 H px 23 0.164396 3 H px -+ 5 0.647807 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566894 2 H s -+ 21 0.566894 3 H s 9 -0.558049 1 O pz -+ 10 0.262150 1 O dxx 6 0.238812 1 O s -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 -- MO Center= -2.5D-13, 6.9D-12, 1.1D-01, r^2= 1.1D+00 -+ MO Center= -4.4D-13, 8.9D-12, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 8 1.037304 1 O py 4 -0.959670 1 O py -+ 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 -- MO Center= 1.3D-12, -6.5D-12, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -1.8D-11, -8.4D-12, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.350166 1 O s 2 0.816728 1 O s -- 9 -0.807033 1 O pz 5 0.529854 1 O pz -- 21 -0.502429 3 H s 16 -0.502429 2 H s -- 17 0.381525 2 H s 22 0.381525 3 H s -- 13 0.323630 1 O dyy 15 0.272322 1 O dzz -+ 6 1.350166 1 O s 2 -0.816728 1 O s -+ 9 0.807033 1 O pz 5 -0.529854 1 O pz -+ 16 0.502429 2 H s 21 0.502429 3 H s -+ 17 -0.381525 2 H s 22 -0.381525 3 H s -+ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= -3.1D-12, 1.2D-23, 1.2D-01, r^2= 1.6D+00 -+ MO Center= -1.2D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 22 -0.963662 3 H s -- 17 0.963662 2 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152363 2 H s -- 21 -0.152363 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s -+ 21 0.152363 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 -- MO Center= -2.9D-12, 3.2D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= 2.1D-11, 3.9D-13, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.527323 1 O s 2 -1.425462 1 O s -- 9 -0.990461 1 O pz 22 -0.770199 3 H s -- 17 -0.770199 2 H s 10 -0.625764 1 O dxx -+ 9 -0.990461 1 O pz 17 -0.770199 2 H s -+ 22 -0.770199 3 H s 10 -0.625764 1 O dxx - 5 0.351436 1 O pz 15 -0.333460 1 O dzz -- 21 -0.326676 3 H s 16 -0.326676 2 H s -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 -- MO Center= -1.6D-12, -2.2D-14, -1.3D-01, r^2= 7.7D-01 -+ MO Center= -2.3D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 11 -1.177966 1 O dxy 24 0.350698 3 H py -- 19 -0.350698 2 H py -+ 11 1.177966 1 O dxy 19 0.350698 2 H py -+ 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= 1.0D-12, 5.9D-14, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -1.4D-13, 4.6D-14, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.901910 1 O s 15 -0.788597 1 O dzz - 9 -0.519667 1 O pz 2 -0.323896 1 O s - 10 0.255739 1 O dxx 20 0.248206 2 H pz - 25 0.248206 3 H pz 13 0.245549 1 O dyy -- 21 -0.237555 3 H s 16 -0.237555 2 H s -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - center of mass -@@ -2554,17 +2553,17 @@ - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- -- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 -+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - -- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 -+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 - - 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075 -- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 -+ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 -- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 -+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 - - -@@ -2609,7 +2608,7 @@ - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 9 -- Max subspacesize : 100 -+ Max subspacesize : 5800 - Max iterations : 100 - Target root : 1 - Target symmetry : none -@@ -2619,26 +2618,26 @@ - - Memory Information - ------------------ -- Available GA space size is 32767375 doubles -- Available MA space size is 32766361 doubles -+ Available GA space size is 26213775 doubles -+ Available MA space size is 26212684 doubles - Length of a trial vector is 100 - Estimated peak GA usage is 49500 doubles - Estimated peak MA usage is 1307600 doubles -- Estimated peak DRA usage is 40000 doubles -+ Estimated peak DRA usage is 2320000 doubles - -- 9 smallest eigenvalue differences -+ 9 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 1 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 4 6 a1 0.06535 -0.37102 11.87 -- 3 1 5 7 a2 0.15123 -0.29196 12.06 -- 4 1 4 7 b1 0.15123 -0.37102 14.21 -- 5 1 3 6 b1 0.06535 -0.51498 15.79 -- 6 1 3 7 a1 0.15123 -0.51498 18.13 -- 7 1 5 8 a2 0.75685 -0.29196 28.54 -- 8 1 2 6 a1 0.06535 -0.99731 28.92 -- 9 1 5 9 b2 0.80551 -0.29196 29.86 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 1 4 6 a1 -0.371 0.065 11.874 -+ 3 1 5 7 a2 -0.292 0.151 12.060 -+ 4 1 4 7 b1 -0.371 0.151 14.211 -+ 5 1 3 6 b1 -0.515 0.065 15.792 -+ 6 1 3 7 a1 -0.515 0.151 18.129 -+ 7 1 5 8 a2 -0.292 0.757 28.540 -+ 8 1 2 6 a1 -0.997 0.065 28.916 -+ 9 1 5 9 b2 -0.292 0.806 29.864 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -2646,166 +2645,130 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 9 0 0.44E+00 0.10+100 2.8 -- 2 27 0 0.52E-01 0.53E-01 5.1 -- 3 45 1 0.12E-01 0.86E-03 5.1 -- 4 61 4 0.24E-02 0.19E-04 4.6 -- 5 71 7 0.40E-03 0.55E-06 3.1 -- 6 75 9 0.66E-04 0.13E-07 1.6 -+ 1 9 0 0.44E+00 0.10+100 1.8 -+ 2 27 0 0.52E-01 0.53E-01 3.3 -+ 3 45 1 0.12E-01 0.86E-03 3.4 -+ 4 61 4 0.24E-02 0.19E-04 3.2 -+ 5 71 7 0.40E-03 0.55E-06 2.3 -+ 6 75 9 0.66E-04 0.13E-07 1.3 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -+ Ground state a1 -76.419737926855 a.u. - -- ------------------------------------------------------- -- Root 1 singlet b2 0.294220998 a.u. ( 8.0061641 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.26890 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ -0.08066 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.93672 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 1.60959 YYZ 0.00000 YZZ 0.72276 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.01418 -+ ---------------------------------------------------------------------------- -+ Root 1 singlet b2 0.294220998 a.u. 8.0062 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.26890 Z 0.00000 -+ Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 -+ Transition Moments YY 0.00000 YZ 0.08066 ZZ -0.00000 -+ Dipole Oscillator Strength 0.01418 - -- Occ. 5 b2 --- Virt. 6 a1 1.00002 X -- ------------------------------------------------------- -- Root 2 singlet a2 0.369097181 a.u. ( 10.0436496 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.24936 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ -0.34740 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Occ. 5 b2 --- Virt. 6 a1 -1.00002 X -+ ---------------------------------------------------------------------------- -+ Root 2 singlet a2 0.369097181 a.u. 10.0436 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z 0.00000 -+ Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 b2 --- Virt. 7 b1 -0.99936 X -- ------------------------------------------------------- -- Root 3 singlet a1 0.387064418 a.u. ( 10.5325632 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.60463 -- Transition Moments XX -0.62350 XY 0.00000 XZ 0.00000 -- Transition Moments YY -0.09429 YZ 0.00000 ZZ -0.45941 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.72772 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.91748 YZZ 0.00000 -- Transition Moments ZZZ 3.60522 -- Dipole Oscillator Strength 0.09433 -+ Occ. 5 b2 --- Virt. 7 b1 0.99936 X -+ ---------------------------------------------------------------------------- -+ Root 3 singlet a1 0.387064418 a.u. 10.5326 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z -0.60463 -+ Transition Moments XX 0.62350 XY -0.00000 XZ 0.00000 -+ Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941 -+ Dipole Oscillator Strength 0.09433 - -- Occ. 3 b1 --- Virt. 7 b1 -0.11875 X -- Occ. 4 a1 --- Virt. 6 a1 -0.99241 X -- ------------------------------------------------------- -- Root 4 singlet b1 0.466992131 a.u. ( 12.7075079 eV) -- ------------------------------------------------------- -- Transition Moments X 0.47326 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ -0.58528 -+ Occ. 3 b1 --- Virt. 7 b1 0.11875 X -+ Occ. 4 a1 --- Virt. 6 a1 -0.99241 X -+ ---------------------------------------------------------------------------- -+ Root 4 singlet b1 0.466992131 a.u. 12.7075 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.47326 Y -0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.58528 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 2.47430 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.51687 XYZ 0.00000 XZZ 1.56810 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.06973 -+ Dipole Oscillator Strength 0.06973 - -- Occ. 3 b1 --- Virt. 6 a1 -0.19330 X -- Occ. 4 a1 --- Virt. 7 b1 -0.98016 X -- ------------------------------------------------------- -- Root 5 singlet b1 0.533227389 a.u. ( 14.5098617 eV) -- ------------------------------------------------------- -- Transition Moments X 1.05196 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ -0.96330 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 7.34419 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 1.45603 XYZ 0.00000 XZZ 2.57081 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.39338 -+ Occ. 3 b1 --- Virt. 6 a1 0.19330 X -+ Occ. 4 a1 --- Virt. 7 b1 -0.98016 X -+ ---------------------------------------------------------------------------- -+ Root 5 singlet b1 0.533227389 a.u. 14.5099 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -1.05196 Y 0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.96330 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.39338 - -- Occ. 3 b1 --- Virt. 6 a1 0.98069 X -- Occ. 4 a1 --- Virt. 7 b1 -0.19253 X -- ------------------------------------------------------- -- Root 6 singlet a1 0.652737974 a.u. ( 17.7619116 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.68471 -- Transition Moments XX -1.92244 XY 0.00000 XZ 0.00000 -- Transition Moments YY -0.09170 YZ 0.00000 ZZ -0.58365 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 2.81222 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.83325 YZZ 0.00000 -- Transition Moments ZZZ 2.91254 -- Dipole Oscillator Strength 0.20401 -+ Occ. 3 b1 --- Virt. 6 a1 -0.98069 X -+ Occ. 4 a1 --- Virt. 7 b1 -0.19253 X -+ ---------------------------------------------------------------------------- -+ Root 6 singlet a1 0.652737974 a.u. 17.7619 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z -0.68471 -+ Transition Moments XX 1.92244 XY -0.00000 XZ 0.00000 -+ Transition Moments YY 0.09170 YZ -0.00000 ZZ 0.58365 -+ Dipole Oscillator Strength 0.20401 - -- Occ. 2 a1 --- Virt. 6 a1 -0.07438 X -- Occ. 3 b1 --- Virt. 7 b1 0.97814 X -- Occ. 4 a1 --- Virt. 6 a1 -0.11134 X -- Occ. 4 a1 --- Virt. 9 a1 -0.08439 X -- Occ. 4 a1 --- Virt. 11 a1 0.06625 X -- Occ. 5 b2 --- Virt. 10 b2 0.12788 X -- ------------------------------------------------------- -- Root 7 singlet a2 0.962204475 a.u. ( 26.1829271 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ Occ. 2 a1 --- Virt. 6 a1 -0.07438 X -+ Occ. 3 b1 --- Virt. 7 b1 -0.97814 X -+ Occ. 4 a1 --- Virt. 6 a1 -0.11134 X -+ Occ. 4 a1 --- Virt. 9 a1 -0.08439 X -+ Occ. 4 a1 --- Virt. 11 a1 0.06625 X -+ Occ. 5 b2 --- Virt. 10 b2 -0.12788 X -+ ---------------------------------------------------------------------------- -+ Root 7 singlet a2 0.962204475 a.u. 26.1829 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY -0.41976 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ -0.19957 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 b2 --- Virt. 8 b1 0.99958 X -- ------------------------------------------------------- -- Root 8 singlet b2 1.009123498 a.u. ( 27.4596592 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y -0.39330 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ -0.33633 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY -0.47047 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY -1.82858 YYZ 0.00000 YZZ -0.66686 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.10406 -+ Occ. 5 b2 --- Virt. 8 b1 -0.99958 X -+ ---------------------------------------------------------------------------- -+ Root 8 singlet b2 1.009123498 a.u. 27.4597 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.39330 Z 0.00000 -+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 -+ Transition Moments YY 0.00000 YZ -0.33633 ZZ -0.00000 -+ Dipole Oscillator Strength 0.10406 - -- Occ. 5 b2 --- Virt. 9 a1 -0.97515 X -- Occ. 5 b2 --- Virt. 11 a1 0.21394 X -- ------------------------------------------------------- -- Root 9 singlet a1 1.018624614 a.u. ( 27.7181978 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z -0.22039 -- Transition Moments XX 0.78607 XY 0.00000 XZ 0.00000 -- Transition Moments YY -0.18701 YZ 0.00000 ZZ 0.47718 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -0.93141 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ -0.50865 YZZ 0.00000 -- Transition Moments ZZZ -1.56142 -- Dipole Oscillator Strength 0.03298 -+ Occ. 5 b2 --- Virt. 9 a1 -0.97515 X -+ Occ. 5 b2 --- Virt. 11 a1 0.21394 X -+ ---------------------------------------------------------------------------- -+ Root 9 singlet a1 1.018624614 a.u. 27.7182 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y 0.00000 Z 0.22039 -+ Transition Moments XX -0.78607 XY -0.00000 XZ -0.00000 -+ Transition Moments YY 0.18701 YZ 0.00000 ZZ -0.47718 -+ Dipole Oscillator Strength 0.03298 - -- Occ. 2 a1 --- Virt. 6 a1 -0.94922 X -- Occ. 4 a1 --- Virt. 9 a1 0.12842 X -- Occ. 5 b2 --- Virt. 10 b2 -0.27970 X -+ Occ. 2 a1 --- Virt. 6 a1 -0.94922 X -+ Occ. 4 a1 --- Virt. 9 a1 0.12842 X -+ Occ. 5 b2 --- Virt. 10 b2 0.27970 X - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926971 -- Excitation energy = 0.294220998303 -- Excited state energy = -76.125516928667 -+ Ground state energy = -76.419737926855 -+ Excitation energy = 0.294220998343 -+ Excited state energy = -76.125516928512 - - -- 9 smallest eigenvalue differences -+ 9 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 1 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 4 6 a1 0.06535 -0.37102 11.87 -- 3 1 5 7 a2 0.15123 -0.29196 12.06 -- 4 1 4 7 b1 0.15123 -0.37102 14.21 -- 5 1 3 6 b1 0.06535 -0.51498 15.79 -- 6 1 3 7 a1 0.15123 -0.51498 18.13 -- 7 1 5 8 a2 0.75685 -0.29196 28.54 -- 8 1 2 6 a1 0.06535 -0.99731 28.92 -- 9 1 5 9 b2 0.80551 -0.29196 29.86 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 1 4 6 a1 -0.371 0.065 11.874 -+ 3 1 5 7 a2 -0.292 0.151 12.060 -+ 4 1 4 7 b1 -0.371 0.151 14.211 -+ 5 1 3 6 b1 -0.515 0.065 15.792 -+ 6 1 3 7 a1 -0.515 0.151 18.129 -+ 7 1 5 8 a2 -0.292 0.757 28.540 -+ 8 1 2 6 a1 -0.997 0.065 28.916 -+ 9 1 5 9 b2 -0.292 0.806 29.864 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -2813,109 +2776,115 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 9 0 0.13E+00 0.10+100 2.8 -- 2 27 0 0.67E-01 0.14E-01 5.0 -- 3 45 0 0.26E-01 0.64E-02 5.1 -- 4 62 4 0.56E-02 0.24E-03 4.8 -- 5 72 7 0.65E-03 0.75E-05 3.1 -- 6 76 8 0.14E-03 0.32E-07 1.6 -- 7 78 9 0.43E-04 0.10E-08 1.1 -+ 1 9 0 0.13E+00 0.10+100 1.8 -+ 2 27 0 0.67E-01 0.14E-01 3.3 -+ 3 45 0 0.26E-01 0.64E-02 3.4 -+ 4 62 4 0.56E-02 0.24E-03 3.3 -+ 5 72 7 0.65E-03 0.75E-05 2.3 -+ 6 76 8 0.14E-03 0.32E-07 1.3 -+ 7 78 9 0.43E-04 0.10E-08 1.0 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -+ Ground state a1 -76.419737926855 a.u. - -- ------------------------------------------------------- -- Root 1 triplet b2 0.265905118 a.u. ( 7.2356495 eV) -- ------------------------------------------------------- -+ ---------------------------------------------------------------------------- -+ Root 1 triplet b2 0.265905118 a.u. 7.2356 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 6 a1 0.99896 X -- ------------------------------------------------------- -- Root 2 triplet a1 0.342027714 a.u. ( 9.3070516 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 6 a1 0.99896 X -+ ---------------------------------------------------------------------------- -+ Root 2 triplet a1 0.342027714 a.u. 9.3071 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 7 b1 -0.07910 X -- Occ. 4 a1 --- Virt. 6 a1 0.99528 X -- Occ. 4 a1 --- Virt. 9 a1 -0.05540 X -- ------------------------------------------------------- -- Root 3 triplet a2 0.348121082 a.u. ( 9.4728606 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 7 b1 -0.07910 X -+ Occ. 4 a1 --- Virt. 6 a1 -0.99528 X -+ Occ. 4 a1 --- Virt. 9 a1 0.05540 X -+ ---------------------------------------------------------------------------- -+ Root 3 triplet a2 0.348121082 a.u. 9.4729 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 7 b1 0.99830 X -- ------------------------------------------------------- -- Root 4 triplet b1 0.415497569 a.u. ( 11.3062689 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 7 b1 -0.99830 X -+ ---------------------------------------------------------------------------- -+ Root 4 triplet b1 0.415497569 a.u. 11.3063 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 6 a1 -0.26602 X -- Occ. 4 a1 --- Virt. 7 b1 0.96114 X -- Occ. 4 a1 --- Virt. 8 b1 -0.06943 X -- ------------------------------------------------------- -- Root 5 triplet b1 0.480288080 a.u. ( 13.0693092 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 6 a1 -0.26602 X -+ Occ. 4 a1 --- Virt. 7 b1 -0.96114 X -+ Occ. 4 a1 --- Virt. 8 b1 -0.06943 X -+ ---------------------------------------------------------------------------- -+ Root 5 triplet b1 0.480288080 a.u. 13.0693 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 6 a1 0.96099 X -- Occ. 3 b1 --- Virt. 9 a1 -0.05448 X -- Occ. 4 a1 --- Virt. 7 b1 0.26744 X -- ------------------------------------------------------- -- Root 6 triplet a1 0.542223015 a.u. ( 14.7546452 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 6 a1 -0.96099 X -+ Occ. 3 b1 --- Virt. 9 a1 0.05448 X -+ Occ. 4 a1 --- Virt. 7 b1 0.26744 X -+ ---------------------------------------------------------------------------- -+ Root 6 triplet a1 0.542223015 a.u. 14.7546 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 2 a1 --- Virt. 6 a1 0.06283 X -- Occ. 3 b1 --- Virt. 7 b1 0.99025 X -- Occ. 3 b1 --- Virt. 8 b1 -0.07817 X -- Occ. 3 b1 --- Virt. 12 b1 0.05866 X -- Occ. 4 a1 --- Virt. 6 a1 0.08307 X -- ------------------------------------------------------- -- Root 7 triplet a1 0.942023328 a.u. ( 25.6337699 eV) -- ------------------------------------------------------- -+ Occ. 2 a1 --- Virt. 6 a1 0.06283 X -+ Occ. 3 b1 --- Virt. 7 b1 -0.99025 X -+ Occ. 3 b1 --- Virt. 8 b1 -0.07817 X -+ Occ. 3 b1 --- Virt. 12 b1 -0.05866 X -+ Occ. 4 a1 --- Virt. 6 a1 0.08307 X -+ ---------------------------------------------------------------------------- -+ Root 7 triplet a1 0.942023328 a.u. 25.6338 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 2 a1 --- Virt. 6 a1 -0.84757 X -- Occ. 2 a1 --- Virt. 9 a1 0.06565 X -- Occ. 3 b1 --- Virt. 7 b1 0.08711 X -- Occ. 3 b1 --- Virt. 8 b1 0.07050 X -- Occ. 3 b1 --- Virt. 12 b1 -0.05956 X -- Occ. 4 a1 --- Virt. 9 a1 -0.26129 X -- Occ. 4 a1 --- Virt. 11 a1 0.09677 X -- Occ. 5 b2 --- Virt. 10 b2 0.42574 X -- ------------------------------------------------------- -- Root 8 triplet a2 0.949236738 a.u. ( 25.8300569 eV) -- ------------------------------------------------------- -+ Occ. 2 a1 --- Virt. 6 a1 0.84757 X -+ Occ. 2 a1 --- Virt. 9 a1 -0.06565 X -+ Occ. 3 b1 --- Virt. 7 b1 0.08711 X -+ Occ. 3 b1 --- Virt. 8 b1 -0.07050 X -+ Occ. 3 b1 --- Virt. 12 b1 -0.05956 X -+ Occ. 4 a1 --- Virt. 9 a1 0.26129 X -+ Occ. 4 a1 --- Virt. 11 a1 -0.09677 X -+ Occ. 5 b2 --- Virt. 10 b2 0.42574 X -+ ---------------------------------------------------------------------------- -+ Root 8 triplet a2 0.949236738 a.u. 25.8301 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 8 b1 -0.99853 X -- ------------------------------------------------------- -- Root 9 triplet b2 0.970542369 a.u. ( 26.4098128 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 8 b1 -0.99853 X -+ ---------------------------------------------------------------------------- -+ Root 9 triplet b2 0.970542369 a.u. 26.4098 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 4 a1 --- Virt. 10 b2 -0.12892 X -- Occ. 5 b2 --- Virt. 9 a1 0.97615 X -- Occ. 5 b2 --- Virt. 11 a1 -0.16889 X -+ Occ. 4 a1 --- Virt. 10 b2 0.12892 X -+ Occ. 5 b2 --- Virt. 9 a1 0.97615 X -+ Occ. 5 b2 --- Virt. 11 a1 -0.16889 X - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926971 -- Excitation energy = 0.265905117594 -- Excited state energy = -76.153832809377 -+ Ground state energy = -76.419737926855 -+ Excitation energy = 0.265905117629 -+ Excited state energy = -76.153832809226 - - -- Task times cpu: 46.4s wall: 46.5s -+ Task times cpu: 32.2s wall: 32.5s -+ -+ -+ NWChem Input Module -+ ------------------- -+ -+ - Summary of allocated global arrays - ----------------------------------- - No active global arrays -@@ -2926,11 +2895,12 @@ - ------------------------------ - - create destroy get put acc scatter gather read&inc --calls: 1.03e+05 1.03e+05 1.53e+06 4.68e+05 9.08e+05 2194 0 0 --number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 --bytes total: 7.61e+08 2.39e+08 5.29e+08 1.10e+07 0.00e+00 0.00e+00 -+calls: 5331 5331 1.74e+06 1.03e+06 9.07e+05 2194 0 3263 -+number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -+bytes total: 9.17e+08 2.28e+08 5.28e+08 5.00e+03 0.00e+00 2.61e+04 - bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 --Max memory consumed for GA by this process: 914400 bytes -+Max memory consumed for GA by this process: 14594400 bytes -+ - MA_summarize_allocated_blocks: starting scan ... - MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks - MA usage statistics: -@@ -2939,20 +2909,13 @@ - heap stack - ---- ----- - current number of blocks 0 0 -- maximum number of blocks 24 48 -+ maximum number of blocks 24 51 - current total bytes 0 0 -- maximum total bytes 3322960 22510568 -- maximum total K-bytes 3323 22511 -+ maximum total bytes 3323664 22510872 -+ maximum total K-bytes 3324 22511 - maximum total M-bytes 4 23 - - -- NWChem Input Module -- ------------------- -- -- -- -- -- - CITATION - -------- - Please cite the following reference when publishing -@@ -2966,20 +2929,25 @@ - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - -- AUTHORS & CONTRIBUTORS -- ---------------------- -- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, -- M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, -- J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, -- R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, -- V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, -- Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, -- G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, -- R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, -- D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, -- K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, -- B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, -- X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, -- M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. -+ AUTHORS -+ ------- -+ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, -+ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, -+ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, -+ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, -+ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, -+ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, -+ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, -+ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, -+ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, -+ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, -+ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, -+ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, -+ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, -+ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, -+ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, -+ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, -+ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, -+ A. T. Wong, Z. Zhang. - -- Total times cpu: 145.8s wall: 146.3s -+ Total times cpu: 98.9s wall: 99.5s -Index: QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.nw -=================================================================== ---- QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.nw (revision 27754) -+++ QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.nw (revision 27755) -@@ -33,7 +33,7 @@ - cis - nroots 10 - #print convergence --maxvecs 20 -+#maxvecs 20 - end - - task tddft energy -@@ -43,7 +43,7 @@ - algorithm 3 - nroots 10 - #print convergence --maxvecs 20 -+#maxvecs 20 - end - - task tddft energy -@@ -51,7 +51,7 @@ - tddft - nroots 9 - #print convergence --maxvecs 36 -+#maxvecs 36 - end - - task tddft energy -@@ -60,7 +60,7 @@ - algorithm 3 - nroots 9 - #print convergence --maxvecs 36 -+#maxvecs 36 - end - - task tddft energy -Index: QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.out -=================================================================== ---- QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.out (revision 27754) -+++ QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.out (revision 27755) -@@ -76,7 +76,7 @@ - - - -- Northwest Computational Chemistry Package (NWChem) 6.0 -+ Northwest Computational Chemistry Package (NWChem) 6.6 - ------------------------------------------------------ - - -@@ -84,7 +84,7 @@ - Pacific Northwest National Laboratory - Richland, WA 99352 - -- Copyright (c) 1994-2010 -+ Copyright (c) 1994-2015 - Pacific Northwest National Laboratory - Battelle Memorial Institute - -@@ -109,29 +109,31 @@ - Job information - --------------- - -- hostname = arcen -- program = ../../../bin/LINUX64/nwchem -- date = Thu Jan 27 22:06:54 2011 -+ hostname = moser -+ program = /home/edo/nwchem-6.6/bin/LINUX64/nwchem -+ date = Tue Oct 20 13:03:23 2015 - -- compiled = Thu_Jan_27_18:50:29_2011 -- source = /home/d3y133/nwchem-dev/nwchem-r19858M -- nwchem branch = Development -- input = tddft_h2o_uhf_mxvc20.nw -- prefix = tddft_h2o_dat. -- data base = ./tddft_h2o_dat.db -- status = startup -- nproc = 1 -- time left = -1s -+ compiled = Tue_Oct_20_12:33:43_2015 -+ source = /home/edo/nwchem-6.6 -+ nwchem branch = 6.6 -+ nwchem revision = 27746 -+ ga revision = 10594 -+ input = tddft_h2o_uhf_mxvc20.nw -+ prefix = tddft_h2o_dat. -+ data base = ./tddft_h2o_dat.db -+ status = startup -+ nproc = 3 -+ time left = -1s - - - - Memory information - ------------------ - -- heap = 16384001 doubles = 125.0 Mbytes -- stack = 16384001 doubles = 125.0 Mbytes -- global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) -- total = 65536002 doubles = 500.0 Mbytes -+ heap = 13107196 doubles = 100.0 Mbytes -+ stack = 13107201 doubles = 100.0 Mbytes -+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) -+ total = 52428797 doubles = 400.0 Mbytes - verify = yes - hardfail = no - -@@ -247,9 +249,6 @@ - - - -- library name resolved from: .nwchemrc -- library file name is: -- - Basis "ao basis" -> "" (cartesian) - ----- - O (Oxygen) -@@ -307,6 +306,24 @@ - TDDFT H2O B3LYP/6-31G** QA TEST - - -+ -+ -+ Summary of "ao basis" -> "ao basis" (cartesian) -+ ------------------------------------------------------------------------------ -+ Tag Description Shells Functions and Types -+ ---------------- ------------------------------ ------ --------------------- -+ O 6-31G** 6 15 3s2p1d -+ H 6-31G** 3 5 2s1p -+ -+ -+ Symmetry analysis of basis -+ -------------------------- -+ -+ a1 12 -+ a2 2 -+ b1 7 -+ b2 4 -+ - Caching 1-el integrals - - General Information -@@ -423,58 +440,72 @@ - - Integral file = ./tddft_h2o_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 -- Max. records in memory = 2 Max. records in file = 58808 -+ Max. records in memory = 2 Max. records in file = 5898 - No. of bits per label = 8 No. of bits per value = 64 - - -+File balance: exchanges= 0 moved= 0 time= 0.0 -+ -+ - Grid_pts file = ./tddft_h2o_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 -- Max. records in memory = 23 Max. recs in file = 313621 -+ Max. records in memory = 9 Max. recs in file = 31461 - - - Memory utilization after 1st SCF pass: -- Heap Space remaining (MW): 15.97 15968603 -- Stack Space remaining (MW): 16.38 16383670 -+ Heap Space remaining (MW): 12.86 12863756 -+ Stack Space remaining (MW): 13.11 13106852 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ -- d= 0,ls=0.0,diis 1 -76.3831022177 -8.55D+01 1.50D-02 9.41D-02 0.5 -+ d= 0,ls=0.0,diis 1 -76.3831021016 -8.55D+01 1.50D-02 9.41D-02 0.3 - 1.50D-02 9.41D-02 -- d= 0,ls=0.0,diis 2 -76.3778073818 5.29D-03 7.49D-03 1.18D-01 0.9 -+ d= 0,ls=0.0,diis 2 -76.3778069945 5.30D-03 7.49D-03 1.18D-01 0.4 - 7.49D-03 1.18D-01 -- d= 0,ls=0.0,diis 3 -76.4187589929 -4.10D-02 9.56D-04 2.80D-03 1.2 -+ d= 0,ls=0.0,diis 3 -76.4187589585 -4.10D-02 9.56D-04 2.80D-03 0.5 - 9.56D-04 2.80D-03 -- d= 0,ls=0.0,diis 4 -76.4197294110 -9.70D-04 8.93D-05 2.19D-05 1.6 -+ d= 0,ls=0.0,diis 4 -76.4197294110 -9.70D-04 8.93D-05 2.19D-05 0.6 - 8.93D-05 2.19D-05 -- d= 0,ls=0.0,diis 5 -76.4197379181 -8.51D-06 4.06D-06 1.92D-08 1.9 -- 4.06D-06 1.92D-08 -- d= 0,ls=0.0,diis 6 -76.4197379267 -8.58D-09 6.85D-07 3.05D-10 2.3 -+ d= 0,ls=0.0,diis 5 -76.4197379183 -8.51D-06 4.06D-06 1.93D-08 0.7 -+ 4.06D-06 1.93D-08 -+ d= 0,ls=0.0,diis 6 -76.4197379269 -8.59D-09 6.85D-07 3.05D-10 0.8 - 6.85D-07 3.05D-10 - - -- Total DFT energy = -76.419737926688 -- One electron energy = -123.023412212932 -- Coulomb energy = 46.835755827544 -- Exchange-Corr. energy = -9.351522923852 -+ Total DFT energy = -76.419737926905 -+ One electron energy = -123.023412158315 -+ Coulomb energy = 46.835755765310 -+ Exchange-Corr. energy = -9.351522916451 - Nuclear repulsion energy = 9.119441382552 - -- Numeric. integr. density = 10.000001105931 -+ Numeric. integr. density = 10.000001106414 - -- Total iterative time = 2.2s -+ Total iterative time = 0.7s - - - -+ Occupations of the irreducible representations -+ ---------------------------------------------- -+ -+ irrep alpha beta -+ -------- -------- -------- -+ a1 3.0 3.0 -+ a2 0.0 0.0 -+ b1 1.0 1.0 -+ b2 1.0 1.0 -+ -+ - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.2D-13, -1.6D-15, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -3.5D-13, -1.0D-13, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 1 -0.992881 1 O s -+ 1 0.992881 1 O s - - Vector 2 Occ=1.000000D+00 E=-9.973144D-01 Symmetry=a1 -- MO Center= -3.3D-18, 3.9D-29, -8.7D-02, r^2= 5.0D-01 -+ MO Center= 2.4D-10, 2.0D-11, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.467607 1 O s 6 0.422149 1 O s -@@ -482,43 +513,43 @@ - 21 0.151985 3 H s - - Vector 3 Occ=1.000000D+00 E=-5.149842D-01 Symmetry=b1 -- MO Center= 2.7D-11, -3.2D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= -2.3D-10, -3.4D-21, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 3 -0.513997 1 O px 7 -0.247229 1 O px -- 16 -0.244124 2 H s 21 0.244124 3 H s -- 17 -0.157240 2 H s 22 0.157240 3 H s -+ 3 0.513997 1 O px 7 0.247229 1 O px -+ 16 0.244124 2 H s 21 -0.244124 3 H s -+ 17 0.157240 2 H s 22 -0.157240 3 H s - - Vector 4 Occ=1.000000D+00 E=-3.710239D-01 Symmetry=a1 -- MO Center= -1.0D-12, -1.3D-12, 1.9D-01, r^2= 7.0D-01 -+ MO Center= 7.3D-11, 2.1D-11, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 -0.552652 1 O pz 6 -0.416361 1 O s -- 9 -0.364042 1 O pz 2 -0.174171 1 O s -+ 5 0.552652 1 O pz 6 0.416361 1 O s -+ 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=1.000000D+00 E=-2.919627D-01 Symmetry=b2 -- MO Center= -6.3D-13, 1.0D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -2.0D-13, -4.2D-11, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1 -- MO Center= 3.2D-12, 3.0D-13, -6.2D-01, r^2= 2.4D+00 -+ MO Center= 9.0D-10, 5.0D-13, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.261194 1 O s 17 0.969306 2 H s -- 22 0.969306 3 H s 9 0.469997 1 O pz -- 5 0.275960 1 O pz -+ 6 1.261194 1 O s 17 -0.969306 2 H s -+ 22 -0.969306 3 H s 9 -0.469997 1 O pz -+ 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1 -- MO Center= -4.7D-11, 3.4D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= -9.4D-10, 4.3D-13, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 1.286510 3 H s 17 -1.286510 2 H s -- 7 0.758485 1 O px 3 0.410623 1 O px -+ 17 1.286510 2 H s 22 -1.286510 3 H s -+ 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 3.7D-10, 1.2D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 8.1D-10, 1.7D-12, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.795376 2 H s 22 0.795376 3 H s -@@ -527,108 +558,108 @@ - 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1 -- MO Center= -3.3D-10, -1.3D-12, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -7.8D-10, 4.2D-12, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 0.647808 1 O pz 22 -0.601436 3 H s -- 17 -0.601436 2 H s 21 0.566893 3 H s -- 16 0.566893 2 H s 9 -0.558050 1 O pz -+ 5 0.647808 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566893 2 H s -+ 21 0.566893 3 H s 9 -0.558050 1 O pz - 10 0.262150 1 O dxx 6 0.238810 1 O s -- 23 -0.164396 3 H px 18 0.164396 2 H px -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2 -- MO Center= -2.9D-13, -3.0D-11, 1.1D-01, r^2= 1.1D+00 -+ MO Center= 3.1D-12, 3.5D-11, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1 -- MO Center= -1.2D-11, 3.1D-11, 2.6D-01, r^2= 1.5D+00 -+ MO Center= 6.6D-12, -2.4D-11, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.350168 1 O s 2 -0.816729 1 O s - 9 0.807031 1 O pz 5 -0.529853 1 O pz -- 21 0.502430 3 H s 16 0.502430 2 H s -- 22 -0.381526 3 H s 17 -0.381526 2 H s -+ 16 0.502430 2 H s 21 0.502430 3 H s -+ 17 -0.381526 2 H s 22 -0.381526 3 H s - 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= -1.5D-11, 5.7D-14, 1.2D-01, r^2= 1.6D+00 -+ MO Center= 1.9D-10, 6.3D-12, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 22 -0.963662 3 H s -- 17 0.963662 2 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152362 2 H s -- 21 -0.152362 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152362 2 H s -+ 21 0.152362 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 -- MO Center= 2.1D-11, 1.7D-12, -3.7D-01, r^2= 1.4D+00 -+ MO Center= -1.6D-10, -1.3D-11, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.527322 1 O s 2 -1.425462 1 O s - 9 -0.990461 1 O pz 17 -0.770199 2 H s - 22 -0.770199 3 H s 10 -0.625764 1 O dxx - 5 0.351436 1 O pz 15 -0.333460 1 O dzz -- 21 -0.326676 3 H s 16 -0.326676 2 H s -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 -- MO Center= -5.8D-12, 4.0D-14, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 3.5D-11, -6.8D-12, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 11 -1.177966 1 O dxy 24 0.350698 3 H py -- 19 -0.350698 2 H py -+ 11 1.177966 1 O dxy 19 0.350698 2 H py -+ 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -2.4D-14, 1.6D-13, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -3.8D-11, -5.5D-12, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -0.901910 1 O s 15 0.788597 1 O dzz -- 9 0.519667 1 O pz 2 0.323895 1 O s -- 10 -0.255740 1 O dxx 25 -0.248205 3 H pz -- 20 -0.248205 2 H pz 13 -0.245550 1 O dyy -- 21 0.237555 3 H s 16 0.237555 2 H s -+ 6 0.901910 1 O s 15 -0.788597 1 O dzz -+ 9 -0.519667 1 O pz 2 -0.323895 1 O s -+ 10 0.255740 1 O dxx 20 0.248205 2 H pz -+ 25 0.248205 3 H pz 13 0.245550 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.4D-13, -2.1D-15, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -3.8D-13, -1.1D-13, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 1 -0.992881 1 O s -+ 1 0.992881 1 O s - - Vector 2 Occ=1.000000D+00 E=-9.973144D-01 Symmetry=a1 -- MO Center= -5.5D-11, -1.6D-12, -8.7D-02, r^2= 5.0D-01 -+ MO Center= 2.4D-10, 1.9D-11, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 2 -0.467607 1 O s 6 -0.422149 1 O s -- 1 0.210485 1 O s 21 -0.151985 3 H s -- 16 -0.151985 2 H s -+ 2 0.467607 1 O s 6 0.422149 1 O s -+ 1 -0.210485 1 O s 16 0.151985 2 H s -+ 21 0.151985 3 H s - - Vector 3 Occ=1.000000D+00 E=-5.149842D-01 Symmetry=b1 -- MO Center= 8.3D-11, -2.6D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= -2.3D-10, -3.6D-21, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 3 -0.513997 1 O px 7 -0.247229 1 O px -- 16 -0.244124 2 H s 21 0.244124 3 H s -- 17 -0.157240 2 H s 22 0.157240 3 H s -+ 3 0.513997 1 O px 7 0.247229 1 O px -+ 16 0.244124 2 H s 21 -0.244124 3 H s -+ 17 0.157240 2 H s 22 -0.157240 3 H s - - Vector 4 Occ=1.000000D+00 E=-3.710239D-01 Symmetry=a1 -- MO Center= -1.1D-11, -1.1D-23, 1.9D-01, r^2= 7.0D-01 -+ MO Center= 7.3D-11, 2.2D-11, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.552652 1 O pz 6 0.416361 1 O s - 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=1.000000D+00 E=-2.919627D-01 Symmetry=b2 -- MO Center= -9.0D-13, 1.3D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= 2.6D-13, -4.1D-11, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1 -- MO Center= -3.1D-12, -1.4D-13, -6.2D-01, r^2= 2.4D+00 -+ MO Center= -8.4D-17, 4.5D-12, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.261194 1 O s 17 -0.969306 2 H s -@@ -636,82 +667,82 @@ - 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1 -- MO Center= -3.8D-11, 5.1D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= 4.2D-12, 4.7D-13, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 -1.286510 3 H s 17 1.286510 2 H s -+ 17 1.286510 2 H s 22 -1.286510 3 H s - 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 4.2D-10, 1.4D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 5.9D-10, 1.8D-12, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 17 0.795376 2 H s 22 -0.795376 3 H s -- 16 -0.770846 2 H s 21 0.770846 3 H s -- 12 0.460025 1 O dxz 3 0.202259 1 O px -- 7 0.166493 1 O px -+ 17 -0.795376 2 H s 22 0.795376 3 H s -+ 16 0.770846 2 H s 21 -0.770846 3 H s -+ 12 -0.460025 1 O dxz 3 -0.202259 1 O px -+ 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1 -- MO Center= -3.8D-10, 2.1D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -6.2D-10, 7.9D-12, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 0.647808 1 O pz 22 -0.601436 3 H s -- 17 -0.601436 2 H s 21 0.566893 3 H s -- 16 0.566893 2 H s 9 -0.558050 1 O pz -+ 5 0.647808 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566893 2 H s -+ 21 0.566893 3 H s 9 -0.558050 1 O pz - 10 0.262150 1 O dxx 6 0.238810 1 O s -- 23 -0.164396 3 H px 18 0.164396 2 H px -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2 -- MO Center= -1.2D-13, -2.9D-11, 1.1D-01, r^2= 1.1D+00 -+ MO Center= 3.3D-12, 9.5D-12, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1 -- MO Center= -1.8D-11, 2.8D-11, 2.6D-01, r^2= 1.5D+00 -+ MO Center= 6.1D-12, -7.8D-12, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.350168 1 O s 2 -0.816729 1 O s - 9 0.807031 1 O pz 5 -0.529853 1 O pz -- 21 0.502430 3 H s 16 0.502430 2 H s -- 22 -0.381526 3 H s 17 -0.381526 2 H s -+ 16 0.502430 2 H s 21 0.502430 3 H s -+ 17 -0.381526 2 H s 22 -0.381526 3 H s - 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= -1.6D-11, 1.3D-13, 1.2D-01, r^2= 1.6D+00 -+ MO Center= -3.0D-11, -4.0D-22, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 1.795569 1 O px 22 0.963662 3 H s -- 17 -0.963662 2 H s 3 -0.864461 1 O px -- 12 -0.157552 1 O dxz 21 0.152362 3 H s -- 16 -0.152362 2 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152362 2 H s -+ 21 0.152362 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 -- MO Center= 2.5D-11, 1.9D-12, -3.7D-01, r^2= 1.4D+00 -+ MO Center= 1.0D-12, -1.2D-11, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -3.527322 1 O s 2 1.425462 1 O s -- 9 0.990461 1 O pz 17 0.770199 2 H s -- 22 0.770199 3 H s 10 0.625764 1 O dxx -- 5 -0.351436 1 O pz 15 0.333460 1 O dzz -- 21 0.326676 3 H s 16 0.326676 2 H s -+ 6 3.527322 1 O s 2 -1.425462 1 O s -+ 9 -0.990461 1 O pz 17 -0.770199 2 H s -+ 22 -0.770199 3 H s 10 -0.625764 1 O dxx -+ 5 0.351436 1 O pz 15 -0.333460 1 O dzz -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 -- MO Center= -2.2D-12, -8.8D-14, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 1.8D-11, -1.1D-12, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 11 1.177966 1 O dxy 24 -0.350698 3 H py -- 19 0.350698 2 H py -+ 11 1.177966 1 O dxy 19 0.350698 2 H py -+ 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -6.6D-12, -6.8D-17, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -1.2D-11, -5.5D-12, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.901910 1 O s 15 -0.788597 1 O dzz - 9 -0.519667 1 O pz 2 -0.323895 1 O s -- 10 0.255740 1 O dxx 25 0.248205 3 H pz -- 20 0.248205 2 H pz 13 0.245550 1 O dyy -- 21 -0.237555 3 H s 16 -0.237555 2 H s -+ 10 0.255740 1 O dxx 20 0.248205 2 H pz -+ 25 0.248205 3 H pz 13 0.245550 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - alpha - beta orbital overlaps -@@ -753,21 +784,21 @@ - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- -- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 -+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - -- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 -- 1 0 1 0 0.000000 0.000000 0.000000 0.000000 -+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 -+ 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 - 1 0 0 1 -0.803751 -0.401875 -0.401875 0.000000 - - 2 2 0 0 -3.194726 -3.656400 -3.656400 4.118075 -- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 -- 2 1 0 1 0.000000 0.000000 0.000000 0.000000 -+ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 -+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -5.306780 -2.653390 -2.653390 0.000000 -- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 -+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.442836 -3.236337 -3.236337 2.029839 - - -- Parallel integral file used 1 records with 0 large values -+ Parallel integral file used 3 records with 0 large values - - NWChem TDDFT Module - ------------------- -@@ -808,7 +839,7 @@ - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 10 -- Max subspacesize : 200 -+ Max subspacesize : 6000 - Max iterations : 100 - Target root : 1 - Target symmetry : none -@@ -818,27 +849,27 @@ - - Memory Information - ------------------ -- Available GA space size is 32766750 doubles -- Available MA space size is 32766274 doubles -+ Available GA space size is 78641950 doubles -+ Available MA space size is 26212596 doubles - Length of a trial vector is 100 100 - Algorithm : Incore multiple tensor contraction -- Estimated peak GA usage is 325750 doubles -+ Estimated peak GA usage is 3805750 doubles - Estimated peak MA usage is 51000 doubles - -- 10 smallest eigenvalue differences -+ 10 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 2 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 5 6 b2 0.06535 -0.29196 9.72 -- 3 2 4 6 a1 0.06535 -0.37102 11.87 -- 4 1 4 6 a1 0.06535 -0.37102 11.87 -- 5 1 5 7 a2 0.15123 -0.29196 12.06 -- 6 2 5 7 a2 0.15123 -0.29196 12.06 -- 7 1 4 7 b1 0.15123 -0.37102 14.21 -- 8 2 4 7 b1 0.15123 -0.37102 14.21 -- 9 2 3 6 b1 0.06535 -0.51498 15.79 -- 10 1 3 6 b1 0.06535 -0.51498 15.79 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 2 5 6 b2 -0.292 0.065 9.723 -+ 3 1 4 6 a1 -0.371 0.065 11.874 -+ 4 2 4 6 a1 -0.371 0.065 11.874 -+ 5 1 5 7 a2 -0.292 0.151 12.060 -+ 6 2 5 7 a2 -0.292 0.151 12.060 -+ 7 2 4 7 b1 -0.371 0.151 14.211 -+ 8 1 4 7 b1 -0.371 0.151 14.211 -+ 9 1 3 6 b1 -0.515 0.065 15.792 -+ 10 2 3 6 b1 -0.515 0.065 15.792 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -846,186 +877,146 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 10 0 0.15E+00 0.10+100 4.5 -- 2 20 0 0.21E-01 0.18E-01 5.6 -- 3 30 2 0.23E-02 0.43E-03 5.6 -- 4 38 9 0.21E-03 0.24E-05 4.6 -- 5 39 10 0.84E-04 0.31E-07 1.1 -+ 1 10 0 0.15E+00 0.10+100 2.6 -+ 2 20 0 0.21E-01 0.18E-01 3.0 -+ 3 30 2 0.23E-02 0.43E-03 3.2 -+ 4 38 9 0.21E-03 0.24E-05 2.6 -+ 5 39 10 0.84E-04 0.31E-07 0.5 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -- = 0.0000 -+ Ground state a1 -76.419737926905 a.u. -+ = -0.0000 - -- ------------------------------------------------------- -- Root 1 b2 0.267147394 a.u. ( 7.2694536 eV) -+ ---------------------------------------------------------------------------- -+ Root 1 b2 0.267147394 a.u. 7.2695 eV - = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70601 -- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601 -- ------------------------------------------------------- -- Root 2 b2 0.295377101 a.u. ( 8.0376233 eV) -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70601 -+ Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601 -+ ---------------------------------------------------------------------------- -+ Root 2 b2 0.295377101 a.u. 8.0376 eV - = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.26343 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ -0.07628 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.95105 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 1.63779 YYZ 0.00000 YZZ 0.73752 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.01366 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.26343 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 -+ Transition Moments YY -0.00000 YZ 0.07628 ZZ -0.00000 -+ Dipole Oscillator Strength 0.01366 - -- Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676 -- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70676 -- ------------------------------------------------------- -- Root 3 a1 0.344563431 a.u. ( 9.3760520 eV) -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676 -+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70676 -+ ---------------------------------------------------------------------------- -+ Root 3 a1 0.344563430 a.u. 9.3761 eV - = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70387 -- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70387 -- ------------------------------------------------------- -- Root 4 a2 0.349308066 a.u. ( 9.5051602 eV) -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70387 -+ Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70387 -+ ---------------------------------------------------------------------------- -+ Root 4 a2 0.349308066 a.u. 9.5052 eV - = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y 0.00000 Z -0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567 -- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70567 -- ------------------------------------------------------- -- Root 5 a2 0.369342125 a.u. ( 10.0503149 eV) -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567 -+ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70567 -+ ---------------------------------------------------------------------------- -+ Root 5 a2 0.369342125 a.u. 10.0503 eV - = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.24182 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.34809 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70660 -- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660 -- ------------------------------------------------------- -- Root 6 a1 0.390030669 a.u. ( 10.6132790 eV) -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70660 -+ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660 -+ ---------------------------------------------------------------------------- -+ Root 6 a1 0.390030668 a.u. 10.6133 eV - = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z -0.63051 -- Transition Moments XX 0.66916 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.11255 YZ 0.00000 ZZ 0.47961 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.78262 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ -0.93745 YZZ 0.00000 -- Transition Moments ZZZ -3.69655 -- Dipole Oscillator Strength 0.10337 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z 0.63051 -+ Transition Moments XX -0.66916 XY 0.00000 XZ 0.00000 -+ Transition Moments YY -0.11255 YZ -0.00000 ZZ -0.47961 -+ Dipole Oscillator Strength 0.10337 - -- Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.10161 -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.69801 -- Occ. 3 beta b1 --- Virt. 7 beta b1 -0.10161 -- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.69801 -- ------------------------------------------------------- -- Root 7 b1 0.418901621 a.u. ( 11.3988979 eV) -+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.10161 -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.69801 -+ Occ. 3 beta b1 --- Virt. 7 beta b1 -0.10161 -+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.69801 -+ ---------------------------------------------------------------------------- -+ Root 7 b1 0.418901621 a.u. 11.3989 eV - = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y 0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.17039 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68359 -- Occ. 3 beta b1 --- Virt. 6 beta a1 0.17039 -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68359 -- ------------------------------------------------------- -- Root 8 b1 0.469576737 a.u. ( 12.7778386 eV) -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.17039 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68359 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.17039 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68359 -+ ---------------------------------------------------------------------------- -+ Root 8 b1 0.469576737 a.u. 12.7778 eV - = 0.0000 -- ------------------------------------------------------- -- Transition Moments X -0.49420 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.57166 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX -2.43730 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY -0.51103 XYZ 0.00000 XZZ -1.56449 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.07646 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.49420 Y 0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.57166 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.07646 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.15206 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68897 -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.15206 -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68897 -- ------------------------------------------------------- -- Root 9 b1 0.482245463 a.u. ( 13.1225723 eV) -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.15206 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68897 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.15206 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68897 -+ ---------------------------------------------------------------------------- -+ Root 9 b1 0.482245463 a.u. 13.1226 eV - = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.68374 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.17215 -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68374 -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.17215 -- ------------------------------------------------------- -- Root 10 b1 0.535612370 a.u. ( 14.5747604 eV) -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68374 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.17215 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68374 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.17215 -+ ---------------------------------------------------------------------------- -+ Root 10 b1 0.535612370 a.u. 14.5748 eV - = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 1.12071 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ -1.01277 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 7.65907 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 1.51267 XYZ 0.00000 XZZ 2.70320 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.44848 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 1.12071 Y -0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ -1.01277 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.44848 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68961 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.15030 -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68961 -- Occ. 4 beta a1 --- Virt. 7 beta b1 0.15030 -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68961 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.15030 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.68961 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.15030 - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926688 -- Excitation energy = 0.267147394126 -- Excited state energy = -76.152590532562 -+ Ground state energy = -76.419737926905 -+ Excitation energy = 0.267147393682 -+ Excited state energy = -76.152590533223 - - -- Task times cpu: 23.8s wall: 23.9s -+ Task times cpu: 12.8s wall: 12.9s - - - NWChem Input Module -@@ -1040,6 +1031,24 @@ - TDDFT H2O B3LYP/6-31G** QA TEST - - -+ -+ -+ Summary of "ao basis" -> "ao basis" (cartesian) -+ ------------------------------------------------------------------------------ -+ Tag Description Shells Functions and Types -+ ---------------- ------------------------------ ------ --------------------- -+ O 6-31G** 6 15 3s2p1d -+ H 6-31G** 3 5 2s1p -+ -+ -+ Symmetry analysis of basis -+ -------------------------- -+ -+ a1 12 -+ a2 2 -+ b1 7 -+ b2 4 -+ - Caching 1-el integrals - - General Information -@@ -1138,102 +1147,116 @@ - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a2 15 a1 - -- Time after variat. SCF: 23.8 -- Time prior to 1st pass: 23.8 -+ Time after variat. SCF: 12.9 -+ Time prior to 1st pass: 12.9 - - #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddft_h2o_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 -- Max. records in memory = 2 Max. records in file = 58806 -+ Max. records in memory = 2 Max. records in file = 5897 - No. of bits per label = 8 No. of bits per value = 64 - - -+File balance: exchanges= 0 moved= 0 time= 0.0 -+ -+ - Grid_pts file = ./tddft_h2o_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 -- Max. records in memory = 23 Max. recs in file = 313621 -+ Max. records in memory = 9 Max. recs in file = 31451 - - - Memory utilization after 1st SCF pass: -- Heap Space remaining (MW): 15.97 15968603 -- Stack Space remaining (MW): 16.38 16383670 -+ Heap Space remaining (MW): 12.86 12863756 -+ Stack Space remaining (MW): 13.11 13106852 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ -- d= 0,ls=0.0,diis 1 -76.4197379268 -8.55D+01 5.32D-08 1.92D-12 24.3 -+ d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 5.32D-08 1.92D-12 13.0 - 5.32D-08 1.92D-12 -- d= 0,ls=0.0,diis 2 -76.4197379268 3.13D-13 3.36D-08 2.85D-12 24.7 -- 3.36D-08 2.85D-12 -+ d= 0,ls=0.0,diis 2 -76.4197379270 2.56D-13 3.37D-08 2.85D-12 13.1 -+ 3.37D-08 2.85D-12 - - -- Total DFT energy = -76.419737926843 -- One electron energy = -123.023468242271 -- Coulomb energy = 46.835818734066 -- Exchange-Corr. energy = -9.351529801189 -+ Total DFT energy = -76.419737927049 -+ One electron energy = -123.023468234481 -+ Coulomb energy = 46.835818725282 -+ Exchange-Corr. energy = -9.351529800402 - Nuclear repulsion energy = 9.119441382552 - -- Numeric. integr. density = 10.000001105935 -+ Numeric. integr. density = 10.000001106399 - -- Total iterative time = 0.8s -+ Total iterative time = 0.3s - - - -+ Occupations of the irreducible representations -+ ---------------------------------------------- -+ -+ irrep alpha beta -+ -------- -------- -------- -+ a1 3.0 3.0 -+ a2 0.0 0.0 -+ b1 1.0 1.0 -+ b2 1.0 1.0 -+ -+ - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.2D-13, 9.5D-17, 1.2D-01, r^2= 1.5D-02 -+ MO Center= 0.0D+00, -1.4D-31, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.992881 1 O s - - Vector 2 Occ=1.000000D+00 E=-9.973141D-01 Symmetry=a1 -- MO Center= -5.2D-11, -7.6D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= 2.2D-10, 2.1D-11, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 2 -0.467607 1 O s 6 -0.422148 1 O s -- 1 0.210485 1 O s 21 -0.151985 3 H s -- 16 -0.151985 2 H s -+ 2 0.467607 1 O s 6 0.422148 1 O s -+ 1 -0.210485 1 O s 16 0.151985 2 H s -+ 21 0.151985 3 H s - - Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 7.8D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= -3.7D-10, 2.1D-12, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 3 -0.513996 1 O px 7 -0.247229 1 O px -- 16 -0.244124 2 H s 21 0.244124 3 H s -- 17 -0.157240 2 H s 22 0.157240 3 H s -+ 3 0.513996 1 O px 7 0.247229 1 O px -+ 16 0.244124 2 H s 21 -0.244124 3 H s -+ 17 0.157240 2 H s 22 -0.157240 3 H s - - Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= -1.9D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01 -+ MO Center= 1.3D-10, 2.3D-11, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.552652 1 O pz 6 0.416361 1 O s - 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -3.0D-13, 1.1D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -2.5D-12, -4.4D-11, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534604D-02 Symmetry=a1 -- MO Center= -9.1D-12, 1.3D-13, -6.2D-01, r^2= 2.4D+00 -+ MO Center= 6.7D-10, 4.0D-13, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 1.261195 1 O s 22 -0.969306 3 H s -- 17 -0.969306 2 H s 9 -0.469996 1 O pz -+ 6 1.261195 1 O s 17 -0.969306 2 H s -+ 22 -0.969306 3 H s 9 -0.469996 1 O pz - 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 -- MO Center= -3.5D-11, 7.2D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= -6.6D-10, -8.8D-22, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 1.286510 3 H s 17 -1.286510 2 H s -- 7 0.758485 1 O px 3 0.410623 1 O px -+ 17 1.286510 2 H s 22 -1.286510 3 H s -+ 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 3.7D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 2.8D-11, -3.8D-22, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.795376 2 H s 22 0.795376 3 H s -@@ -1242,79 +1265,79 @@ - 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 -- MO Center= -3.3D-10, -3.7D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= 4.8D-12, -9.4D-13, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 0.647807 1 O pz 22 -0.601436 3 H s -- 17 -0.601436 2 H s 21 0.566894 3 H s -- 16 0.566894 2 H s 9 -0.558049 1 O pz -+ 5 0.647807 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566894 2 H s -+ 21 0.566894 3 H s 9 -0.558049 1 O pz - 10 0.262150 1 O dxx 6 0.238812 1 O s -- 23 -0.164396 3 H px 18 0.164396 2 H px -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913503D-01 Symmetry=b2 -- MO Center= -4.3D-26, 7.3D-13, 1.1D-01, r^2= 1.1D+00 -+ MO Center= -2.2D-25, 1.9D-12, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 -- MO Center= -1.4D-11, 3.4D-14, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -5.4D-11, 5.7D-13, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.350166 1 O s 2 -0.816728 1 O s - 9 0.807033 1 O pz 5 -0.529854 1 O pz -- 21 0.502429 3 H s 16 0.502429 2 H s -- 22 -0.381525 3 H s 17 -0.381525 2 H s -+ 16 0.502429 2 H s 21 0.502429 3 H s -+ 17 -0.381525 2 H s 22 -0.381525 3 H s - 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= -1.3D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00 -+ MO Center= 2.3D-10, 6.6D-12, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 22 -0.963662 3 H s -- 17 0.963662 2 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152363 2 H s -- 21 -0.152363 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s -+ 21 0.152363 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 -- MO Center= 1.5D-11, 3.9D-14, -3.7D-01, r^2= 1.4D+00 -+ MO Center= -1.2D-10, -2.3D-12, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.527323 1 O s 2 -1.425462 1 O s - 9 -0.990461 1 O pz 17 -0.770199 2 H s - 22 -0.770199 3 H s 10 -0.625764 1 O dxx - 5 0.351436 1 O pz 15 -0.333460 1 O dzz -- 21 -0.326676 3 H s 16 -0.326676 2 H s -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 -- MO Center= -5.6D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 2.2D-12, -8.2D-12, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 11 1.177966 1 O dxy 24 -0.350698 3 H py -- 19 0.350698 2 H py -+ 11 1.177966 1 O dxy 19 0.350698 2 H py -+ 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -7.2D-12, -1.2D-13, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -4.2D-11, -3.7D-12, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -0.901910 1 O s 15 0.788597 1 O dzz -- 9 0.519667 1 O pz 2 0.323896 1 O s -- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz -- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy -- 21 0.237555 3 H s 16 0.237555 2 H s -+ 6 0.901910 1 O s 15 -0.788597 1 O dzz -+ 9 -0.519667 1 O pz 2 -0.323896 1 O s -+ 10 0.255739 1 O dxx 20 0.248206 2 H pz -+ 25 0.248206 3 H pz 13 0.245549 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.2D-13, 1.7D-16, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -3.0D-13, -1.0D-13, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 1 -0.992881 1 O s -+ 1 0.992881 1 O s - - Vector 2 Occ=1.000000D+00 E=-9.973141D-01 Symmetry=a1 -- MO Center= 7.8D-18, 1.4D-29, -8.7D-02, r^2= 5.0D-01 -+ MO Center= 2.3D-10, 2.1D-11, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.467607 1 O s 6 0.422148 1 O s -@@ -1322,111 +1345,111 @@ - 21 0.151985 3 H s - - Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 2.9D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= -3.7D-10, 2.1D-12, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 3 -0.513996 1 O px 7 -0.247229 1 O px -- 16 -0.244124 2 H s 21 0.244124 3 H s -- 17 -0.157240 2 H s 22 0.157240 3 H s -+ 3 0.513996 1 O px 7 0.247229 1 O px -+ 16 0.244124 2 H s 21 -0.244124 3 H s -+ 17 0.157240 2 H s 22 -0.157240 3 H s - - Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= -3.9D-13, -1.0D-13, 1.9D-01, r^2= 7.0D-01 -+ MO Center= 6.6D-11, -1.4D-21, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.552652 1 O pz 6 0.416361 1 O s - 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -1.8D-13, 4.9D-13, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -2.2D-12, -2.1D-11, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 4 -0.643967 1 O py 8 -0.494567 1 O py -+ 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534604D-02 Symmetry=a1 -- MO Center= -1.8D-11, -1.5D-13, -6.2D-01, r^2= 2.4D+00 -+ MO Center= 6.8D-10, 2.7D-13, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 1.261195 1 O s 22 -0.969306 3 H s -- 17 -0.969306 2 H s 9 -0.469996 1 O pz -+ 6 1.261195 1 O s 17 -0.969306 2 H s -+ 22 -0.969306 3 H s 9 -0.469996 1 O pz - 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 -- MO Center= -4.5D-12, 7.5D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= -6.4D-10, -8.9D-22, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 1.286510 3 H s 17 -1.286510 2 H s -- 7 0.758485 1 O px 3 0.410623 1 O px -+ 17 1.286510 2 H s 22 -1.286510 3 H s -+ 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 3.5D-10, 1.8D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 2.7D-10, 1.9D-12, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 17 0.795376 2 H s 22 -0.795376 3 H s -- 16 -0.770846 2 H s 21 0.770846 3 H s -- 12 0.460025 1 O dxz 3 0.202259 1 O px -- 7 0.166493 1 O px -+ 17 -0.795376 2 H s 22 0.795376 3 H s -+ 16 0.770846 2 H s 21 -0.770846 3 H s -+ 12 -0.460025 1 O dxz 3 -0.202259 1 O px -+ 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 -- MO Center= -3.4D-10, -1.4D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -2.5D-10, -9.2D-13, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 0.647807 1 O pz 22 -0.601436 3 H s -- 17 -0.601436 2 H s 21 0.566894 3 H s -- 16 0.566894 2 H s 9 -0.558049 1 O pz -+ 5 0.647807 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566894 2 H s -+ 21 0.566894 3 H s 9 -0.558049 1 O pz - 10 0.262150 1 O dxx 6 0.238812 1 O s -- 23 -0.164396 3 H px 18 0.164396 2 H px -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913503D-01 Symmetry=b2 -- MO Center= -5.8D-13, 1.4D-11, 1.1D-01, r^2= 1.1D+00 -+ MO Center= -2.1D-24, 1.7D-12, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 -- MO Center= -1.2D-11, -1.3D-11, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -2.5D-11, 5.9D-13, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.350166 1 O s 2 -0.816728 1 O s - 9 0.807033 1 O pz 5 -0.529854 1 O pz -- 21 0.502429 3 H s 16 0.502429 2 H s -- 22 -0.381525 3 H s 17 -0.381525 2 H s -+ 16 0.502429 2 H s 21 0.502429 3 H s -+ 17 -0.381525 2 H s 22 -0.381525 3 H s - 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= -1.5D-11, 1.3D-13, 1.2D-01, r^2= 1.6D+00 -+ MO Center= 2.3D-10, 6.6D-12, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 22 -0.963662 3 H s -- 17 0.963662 2 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152363 2 H s -- 21 -0.152363 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s -+ 21 0.152363 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 -- MO Center= 1.5D-11, 1.4D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= -1.2D-10, -3.6D-12, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.527323 1 O s 2 -1.425462 1 O s - 9 -0.990461 1 O pz 17 -0.770199 2 H s - 22 -0.770199 3 H s 10 -0.625764 1 O dxx - 5 0.351436 1 O pz 15 -0.333460 1 O dzz -- 21 -0.326676 3 H s 16 -0.326676 2 H s -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 -- MO Center= -5.0D-12, -1.7D-13, -1.3D-01, r^2= 7.7D-01 -+ MO Center= -5.3D-12, -9.4D-12, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 11 -1.177966 1 O dxy 24 0.350698 3 H py -- 19 -0.350698 2 H py -+ 11 1.177966 1 O dxy 19 0.350698 2 H py -+ 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -7.0D-12, -9.7D-14, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -4.8D-11, -3.7D-12, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -0.901910 1 O s 15 0.788597 1 O dzz -- 9 0.519667 1 O pz 2 0.323896 1 O s -- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz -- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy -- 21 0.237555 3 H s 16 0.237555 2 H s -+ 6 0.901910 1 O s 15 -0.788597 1 O dzz -+ 9 -0.519667 1 O pz 2 -0.323896 1 O s -+ 10 0.255739 1 O dxx 20 0.248206 2 H pz -+ 25 0.248206 3 H pz 13 0.245549 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - alpha - beta orbital overlaps -@@ -1468,21 +1491,21 @@ - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- -- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 -+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 -- 1 0 1 0 0.000000 0.000000 0.000000 0.000000 -+ 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 - - 2 2 0 0 -3.194728 -3.656402 -3.656402 4.118075 -- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 -- 2 1 0 1 0.000000 0.000000 0.000000 0.000000 -+ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 -+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 -- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 -+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 - - -- Parallel integral file used 1 records with 0 large values -+ Parallel integral file used 3 records with 0 large values - - NWChem TDDFT Module - ------------------- -@@ -1523,7 +1546,7 @@ - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 10 -- Max subspacesize : 200 -+ Max subspacesize : 6000 - Max iterations : 100 - Target root : 1 - Target symmetry : none -@@ -1533,27 +1556,27 @@ - - Memory Information - ------------------ -- Available GA space size is 32766750 doubles -- Available MA space size is 32766274 doubles -+ Available GA space size is 78641950 doubles -+ Available MA space size is 26212596 doubles - Length of a trial vector is 100 100 - Estimated peak GA usage is 206150 doubles - Estimated peak MA usage is 1301000 doubles -- Estimated peak DRA usage is 120000 doubles -+ Estimated peak DRA usage is 3600000 doubles - -- 10 smallest eigenvalue differences -+ 10 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 1 5 6 b2 0.06535 -0.29196 9.72 -- 2 2 5 6 b2 0.06535 -0.29196 9.72 -- 3 1 4 6 a1 0.06535 -0.37102 11.87 -- 4 2 4 6 a1 0.06535 -0.37102 11.87 -- 5 1 5 7 a2 0.15123 -0.29196 12.06 -- 6 2 5 7 a2 0.15123 -0.29196 12.06 -- 7 1 4 7 b1 0.15123 -0.37102 14.21 -- 8 2 4 7 b1 0.15123 -0.37102 14.21 -- 9 1 3 6 b1 0.06535 -0.51498 15.79 -- 10 2 3 6 b1 0.06535 -0.51498 15.79 -+ 1 2 5 6 b2 -0.292 0.065 9.723 -+ 2 1 5 6 b2 -0.292 0.065 9.723 -+ 3 2 4 6 a1 -0.371 0.065 11.874 -+ 4 1 4 6 a1 -0.371 0.065 11.874 -+ 5 2 5 7 a2 -0.292 0.151 12.060 -+ 6 1 5 7 a2 -0.292 0.151 12.060 -+ 7 1 4 7 b1 -0.371 0.151 14.211 -+ 8 2 4 7 b1 -0.371 0.151 14.211 -+ 9 1 3 6 b1 -0.515 0.065 15.792 -+ 10 2 3 6 b1 -0.515 0.065 15.792 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -1561,186 +1584,146 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 10 0 0.15E+00 0.10+100 4.2 -- 2 20 0 0.21E-01 0.18E-01 5.2 -- 3 30 2 0.23E-02 0.43E-03 5.2 -- 4 38 9 0.21E-03 0.24E-05 4.3 -- 5 39 10 0.84E-04 0.31E-07 1.1 -+ 1 10 0 0.15E+00 0.10+100 3.0 -+ 2 20 0 0.21E-01 0.18E-01 4.1 -+ 3 30 2 0.23E-02 0.43E-03 3.9 -+ 4 38 9 0.21E-03 0.24E-05 3.4 -+ 5 39 10 0.84E-04 0.31E-07 0.7 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -- = 0.0000 -+ Ground state a1 -76.419737927049 a.u. -+ = -0.0000 - -- ------------------------------------------------------- -- Root 1 b2 0.267147051 a.u. ( 7.2694442 eV) -+ ---------------------------------------------------------------------------- -+ Root 1 b2 0.267147051 a.u. 7.2694 eV - = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70601 -- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601 -- ------------------------------------------------------- -- Root 2 b2 0.295376757 a.u. ( 8.0376139 eV) -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70601 -+ Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601 -+ ---------------------------------------------------------------------------- -+ Root 2 b2 0.295376757 a.u. 8.0376 eV - = 0.0000 -- ------------------------------------------------------- -+ ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.26343 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ 0.07628 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY -0.95105 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY -1.63779 YYZ 0.00000 YZZ -0.73752 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.01366 -+ Dipole Oscillator Strength 0.01366 - -- Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676 -- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70676 -- ------------------------------------------------------- -- Root 3 a1 0.344563215 a.u. ( 9.3760461 eV) -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676 -+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70676 -+ ---------------------------------------------------------------------------- -+ Root 3 a1 0.344563215 a.u. 9.3760 eV - = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70387 -- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70387 -- ------------------------------------------------------- -- Root 4 a2 0.349307774 a.u. ( 9.5051522 eV) -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70387 -+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70387 -+ ---------------------------------------------------------------------------- -+ Root 4 a2 0.349307774 a.u. 9.5052 eV - = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567 -- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70567 -- ------------------------------------------------------- -- Root 5 a2 0.369341849 a.u. ( 10.0503073 eV) -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567 -+ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70567 -+ ---------------------------------------------------------------------------- -+ Root 5 a2 0.369341849 a.u. 10.0503 eV - = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY -0.24182 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.34809 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y 0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.24182 XZ -0.00000 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70660 -- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660 -- ------------------------------------------------------- -- Root 6 a1 0.390030374 a.u. ( 10.6132710 eV) -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70660 -+ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660 -+ ---------------------------------------------------------------------------- -+ Root 6 a1 0.390030375 a.u. 10.6133 eV - = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z -0.63051 -- Transition Moments XX 0.66916 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.11255 YZ 0.00000 ZZ 0.47961 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.78262 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ -0.93744 YZZ 0.00000 -- Transition Moments ZZZ -3.69654 -- Dipole Oscillator Strength 0.10337 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z -0.63051 -+ Transition Moments XX 0.66916 XY -0.00000 XZ -0.00000 -+ Transition Moments YY 0.11255 YZ -0.00000 ZZ 0.47961 -+ Dipole Oscillator Strength 0.10337 - -- Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.10161 -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.69801 -- Occ. 3 beta b1 --- Virt. 7 beta b1 0.10161 -- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.69801 -- ------------------------------------------------------- -- Root 7 b1 0.418901449 a.u. ( 11.3988933 eV) -+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.10161 -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.69801 -+ Occ. 3 beta b1 --- Virt. 7 beta b1 0.10161 -+ Occ. 4 beta a1 --- Virt. 6 beta a1 -0.69801 -+ ---------------------------------------------------------------------------- -+ Root 7 b1 0.418901449 a.u. 11.3989 eV - = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.17039 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68359 -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.17039 -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68359 -- ------------------------------------------------------- -- Root 8 b1 0.469576539 a.u. ( 12.7778332 eV) -- = 0.0000 -- ------------------------------------------------------- -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.17039 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68359 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.17039 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68359 -+ ---------------------------------------------------------------------------- -+ Root 8 b1 0.469576539 a.u. 12.7778 eV -+ = -0.0000 -+ ---------------------------------------------------------------------------- - Transition Moments X 0.49420 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ -0.57166 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 2.43729 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.51103 XYZ 0.00000 XZZ 1.56448 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.07646 -+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.57166 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.07646 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.15206 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68897 -- Occ. 3 beta b1 --- Virt. 6 beta a1 0.15206 -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68897 -- ------------------------------------------------------- -- Root 9 b1 0.482245156 a.u. ( 13.1225640 eV) -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.15206 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68897 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.15206 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68897 -+ ---------------------------------------------------------------------------- -+ Root 9 b1 0.482245156 a.u. 13.1226 eV - = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68374 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.17215 -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68374 -- Occ. 4 beta a1 --- Virt. 7 beta b1 0.17215 -- ------------------------------------------------------- -- Root 10 b1 0.535612104 a.u. ( 14.5747531 eV) -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.68374 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.17215 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.68374 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 -0.17215 -+ ---------------------------------------------------------------------------- -+ Root 10 b1 0.535612104 a.u. 14.5748 eV - = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 1.12071 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ -1.01277 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 7.65908 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 1.51267 XYZ 0.00000 XZZ 2.70321 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.44848 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 1.12071 Y -0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ -1.01277 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.44848 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.68961 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.15030 -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68961 -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.15030 -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68961 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.15030 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.68961 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.15030 - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926843 -- Excitation energy = 0.267147050906 -- Excited state energy = -76.152590875936 -+ Ground state energy = -76.419737927049 -+ Excitation energy = 0.267147050945 -+ Excited state energy = -76.152590876104 - - -- Task times cpu: 21.0s wall: 21.1s -+ Task times cpu: 15.4s wall: 15.5s - - - NWChem Input Module -@@ -1755,6 +1738,24 @@ - TDDFT H2O B3LYP/6-31G** QA TEST - - -+ -+ -+ Summary of "ao basis" -> "ao basis" (cartesian) -+ ------------------------------------------------------------------------------ -+ Tag Description Shells Functions and Types -+ ---------------- ------------------------------ ------ --------------------- -+ O 6-31G** 6 15 3s2p1d -+ H 6-31G** 3 5 2s1p -+ -+ -+ Symmetry analysis of basis -+ -------------------------- -+ -+ a1 12 -+ a2 2 -+ b1 7 -+ b2 4 -+ - Caching 1-el integrals - - General Information -@@ -1853,102 +1854,116 @@ - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a2 15 a1 - -- Time after variat. SCF: 44.8 -- Time prior to 1st pass: 44.8 -+ Time after variat. SCF: 28.3 -+ Time prior to 1st pass: 28.3 - - #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddft_h2o_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 -- Max. records in memory = 2 Max. records in file = 58806 -+ Max. records in memory = 2 Max. records in file = 5897 - No. of bits per label = 8 No. of bits per value = 64 - - -+File balance: exchanges= 0 moved= 0 time= 0.0 -+ -+ - Grid_pts file = ./tddft_h2o_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 -- Max. records in memory = 23 Max. recs in file = 313621 -+ Max. records in memory = 9 Max. recs in file = 31451 - - - Memory utilization after 1st SCF pass: -- Heap Space remaining (MW): 15.97 15968603 -- Stack Space remaining (MW): 16.38 16383670 -+ Heap Space remaining (MW): 12.86 12863756 -+ Stack Space remaining (MW): 13.11 13106852 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ -- d= 0,ls=0.0,diis 1 -76.4197379268 -8.55D+01 5.80D-09 2.32D-14 45.2 -- 5.80D-09 2.32D-14 -- d= 0,ls=0.0,diis 2 -76.4197379268 -9.95D-14 3.78D-09 3.94D-14 45.5 -- 3.78D-09 3.94D-14 -+ d= 0,ls=0.0,diis 1 -76.4197379267 -8.55D+01 5.80D-09 2.31D-14 28.5 -+ 5.80D-09 2.31D-14 -+ d= 0,ls=0.0,diis 2 -76.4197379267 -9.95D-14 3.77D-09 3.93D-14 28.6 -+ 3.77D-09 3.93D-14 - - -- Total DFT energy = -76.419737926843 -- One electron energy = -123.023474438658 -- Coulomb energy = 46.835825769424 -- Exchange-Corr. energy = -9.351530640160 -+ Total DFT energy = -76.419737926671 -+ One electron energy = -123.023474439557 -+ Coulomb energy = 46.835825770572 -+ Exchange-Corr. energy = -9.351530640237 - Nuclear repulsion energy = 9.119441382552 - -- Numeric. integr. density = 10.000001105935 -+ Numeric. integr. density = 10.000001105854 - -- Total iterative time = 0.8s -+ Total iterative time = 0.3s - - - -+ Occupations of the irreducible representations -+ ---------------------------------------------- -+ -+ irrep alpha beta -+ -------- -------- -------- -+ a1 3.0 3.0 -+ a2 0.0 0.0 -+ b1 1.0 1.0 -+ b2 1.0 1.0 -+ -+ - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.3D-13, 1.2D-16, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -1.0D-13, -3.2D-15, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.992881 1 O s - - Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1 -- MO Center= -5.6D-11, -8.6D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= -1.2D-11, -3.9D-13, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 2 -0.467607 1 O s 6 -0.422148 1 O s -- 1 0.210485 1 O s 21 -0.151985 3 H s -- 16 -0.151985 2 H s -+ 2 0.467607 1 O s 6 0.422148 1 O s -+ 1 -0.210485 1 O s 16 0.151985 2 H s -+ 21 0.151985 3 H s - - Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 5.3D-11, 1.2D-22, -1.1D-01, r^2= 7.9D-01 -+ MO Center= 1.2D-11, -3.2D-24, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 3 -0.513996 1 O px 7 -0.247229 1 O px -- 16 -0.244124 2 H s 21 0.244124 3 H s -- 17 -0.157241 2 H s 22 0.157241 3 H s -+ 3 0.513996 1 O px 7 0.247229 1 O px -+ 16 0.244124 2 H s 21 -0.244124 3 H s -+ 17 0.157241 2 H s 22 -0.157241 3 H s - - Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= 8.1D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01 -+ MO Center= 5.2D-12, -1.5D-12, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.552652 1 O pz 6 0.416361 1 O s - 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -7.4D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= 8.7D-19, 1.8D-12, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 -- MO Center= -1.5D-11, 4.4D-14, -6.2D-01, r^2= 2.4D+00 -+ MO Center= 1.6D-16, 2.6D-29, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.261195 1 O s 22 0.969306 3 H s -- 17 0.969306 2 H s 9 0.469996 1 O pz -- 5 0.275960 1 O pz -+ 6 1.261195 1 O s 17 -0.969306 2 H s -+ 22 -0.969306 3 H s 9 -0.469996 1 O pz -+ 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 -- MO Center= -1.2D-11, 7.0D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= -1.8D-12, 8.6D-27, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 1.286510 3 H s 17 -1.286510 2 H s -- 7 0.758485 1 O px 3 0.410623 1 O px -+ 17 1.286510 2 H s 22 -1.286510 3 H s -+ 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 3.5D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 4.0D-10, -1.3D-13, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.795376 2 H s 22 0.795376 3 H s -@@ -1957,87 +1972,87 @@ - 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 -- MO Center= -3.1D-10, -3.5D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -3.7D-10, -9.7D-13, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 -0.647807 1 O pz 22 0.601436 3 H s -- 17 0.601436 2 H s 21 -0.566894 3 H s -- 16 -0.566894 2 H s 9 0.558049 1 O pz -- 10 -0.262150 1 O dxx 6 -0.238812 1 O s -- 23 0.164396 3 H px 18 -0.164396 2 H px -+ 5 0.647807 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566894 2 H s -+ 21 0.566894 3 H s 9 -0.558049 1 O pz -+ 10 0.262150 1 O dxx 6 0.238812 1 O s -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 -- MO Center= -7.3D-13, 9.1D-12, 1.1D-01, r^2= 1.1D+00 -+ MO Center= 1.4D-12, -5.9D-11, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 -- MO Center= -1.8D-11, -8.9D-12, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -9.1D-11, 5.9D-11, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.350166 1 O s 2 -0.816728 1 O s - 9 0.807033 1 O pz 5 -0.529854 1 O pz -- 21 0.502429 3 H s 16 0.502429 2 H s -- 22 -0.381525 3 H s 17 -0.381525 2 H s -+ 16 0.502429 2 H s 21 0.502429 3 H s -+ 17 -0.381525 2 H s 22 -0.381525 3 H s - 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= 6.0D-13, 6.3D-24, 1.2D-01, r^2= 1.6D+00 -+ MO Center= 5.8D-11, -8.7D-14, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 22 -0.963662 3 H s -- 17 0.963662 2 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152363 2 H s -- 21 -0.152363 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s -+ 21 0.152363 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 -- MO Center= 9.4D-12, 4.4D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= 3.1D-12, 8.7D-13, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.527323 1 O s 2 -1.425462 1 O s - 9 -0.990461 1 O pz 17 -0.770199 2 H s - 22 -0.770199 3 H s 10 -0.625764 1 O dxx - 5 0.351436 1 O pz 15 -0.333460 1 O dzz -- 21 -0.326676 3 H s 16 -0.326676 2 H s -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 -- MO Center= -9.4D-12, -1.7D-13, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 2.4D-11, 1.3D-13, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 11 -1.177966 1 O dxy 24 0.350698 3 H py -- 19 -0.350698 2 H py -+ 11 1.177966 1 O dxy 19 0.350698 2 H py -+ 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -9.8D-12, -7.8D-14, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -3.4D-12, 2.6D-14, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -0.901910 1 O s 15 0.788597 1 O dzz -- 9 0.519667 1 O pz 2 0.323896 1 O s -- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz -- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy -- 21 0.237555 3 H s 16 0.237555 2 H s -+ 6 0.901910 1 O s 15 -0.788597 1 O dzz -+ 9 -0.519667 1 O pz 2 -0.323896 1 O s -+ 10 0.255739 1 O dxx 20 0.248206 2 H pz -+ 25 0.248206 3 H pz 13 0.245549 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.2D-13, 1.3D-16, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -8.4D-14, -9.5D-16, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.992881 1 O s - - Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1 -- MO Center= -5.6D-11, -8.7D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= -1.6D-11, -4.8D-13, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.467607 1 O s 6 0.422148 1 O s -- 1 -0.210485 1 O s 21 0.151985 3 H s -- 16 0.151985 2 H s -+ 1 -0.210485 1 O s 16 0.151985 2 H s -+ 21 0.151985 3 H s - - Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 5.3D-11, 1.2D-22, -1.1D-01, r^2= 7.9D-01 -+ MO Center= 2.9D-11, -5.7D-14, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.513996 1 O px 7 0.247229 1 O px -@@ -2045,20 +2060,20 @@ - 17 0.157241 2 H s 22 -0.157241 3 H s - - Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= 5.9D-18, -2.0D-29, 1.9D-01, r^2= 7.0D-01 -+ MO Center= -1.3D-11, -1.0D-12, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 -0.552652 1 O pz 6 -0.416361 1 O s -- 9 -0.364042 1 O pz 2 -0.174171 1 O s -+ 5 0.552652 1 O pz 6 0.416361 1 O s -+ 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -6.5D-13, 7.8D-13, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -8.0D-13, 8.2D-13, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 -- MO Center= -5.7D-17, -1.7D-13, -6.2D-01, r^2= 2.4D+00 -+ MO Center= -1.8D-12, 4.1D-13, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.261195 1 O s 17 -0.969306 2 H s -@@ -2066,82 +2081,82 @@ - 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 -- MO Center= -5.7D-13, 6.8D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= 5.5D-12, -5.9D-14, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 -1.286510 3 H s 17 1.286510 2 H s -+ 17 1.286510 2 H s 22 -1.286510 3 H s - 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 3.0D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= -1.1D-12, -1.5D-24, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 17 0.795376 2 H s 22 -0.795376 3 H s -- 16 -0.770846 2 H s 21 0.770846 3 H s -- 12 0.460025 1 O dxz 3 0.202259 1 O px -- 7 0.166493 1 O px -+ 17 -0.795376 2 H s 22 0.795376 3 H s -+ 16 0.770846 2 H s 21 -0.770846 3 H s -+ 12 -0.460025 1 O dxz 3 -0.202259 1 O px -+ 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 -- MO Center= -2.8D-10, -2.9D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= 1.8D-11, -2.4D-13, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 0.647807 1 O pz 22 -0.601436 3 H s -- 17 -0.601436 2 H s 21 0.566894 3 H s -- 16 0.566894 2 H s 9 -0.558049 1 O pz -+ 5 0.647807 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566894 2 H s -+ 21 0.566894 3 H s 9 -0.558049 1 O pz - 10 0.262150 1 O dxx 6 0.238812 1 O s -- 23 -0.164396 3 H px 18 0.164396 2 H px -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 -- MO Center= -8.6D-13, 1.0D-11, 1.1D-01, r^2= 1.1D+00 -+ MO Center= 1.3D-12, -4.5D-11, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 8 1.037304 1 O py 4 -0.959670 1 O py -+ 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 -- MO Center= -1.5D-11, -9.7D-12, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -8.3D-11, 4.4D-11, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.350166 1 O s 2 -0.816728 1 O s - 9 0.807033 1 O pz 5 -0.529854 1 O pz -- 21 0.502429 3 H s 16 0.502429 2 H s -- 22 -0.381525 3 H s 17 -0.381525 2 H s -+ 16 0.502429 2 H s 21 0.502429 3 H s -+ 17 -0.381525 2 H s 22 -0.381525 3 H s - 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= -7.3D-13, 5.0D-24, 1.2D-01, r^2= 1.6D+00 -+ MO Center= 6.7D-11, 5.0D-22, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 22 -0.963662 3 H s -- 17 0.963662 2 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152363 2 H s -- 21 -0.152363 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s -+ 21 0.152363 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 -- MO Center= 9.4D-12, 4.2D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= 3.8D-13, 1.0D-12, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.527323 1 O s 2 -1.425462 1 O s - 9 -0.990461 1 O pz 17 -0.770199 2 H s - 22 -0.770199 3 H s 10 -0.625764 1 O dxx - 5 0.351436 1 O pz 15 -0.333460 1 O dzz -- 21 -0.326676 3 H s 16 -0.326676 2 H s -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 -- MO Center= -1.1D-11, -1.7D-13, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 2.5D-11, 9.8D-14, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 11 -1.177966 1 O dxy 24 0.350698 3 H py -- 19 -0.350698 2 H py -+ 11 1.177966 1 O dxy 19 0.350698 2 H py -+ 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -1.0D-11, -7.7D-14, 2.5D-02, r^2= 8.4D-01 -+ MO Center= 3.4D-12, 5.9D-14, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.901910 1 O s 15 -0.788597 1 O dzz - 9 -0.519667 1 O pz 2 -0.323896 1 O s -- 10 0.255739 1 O dxx 25 0.248206 3 H pz -- 20 0.248206 2 H pz 13 0.245549 1 O dyy -- 21 -0.237555 3 H s 16 -0.237555 2 H s -+ 10 0.255739 1 O dxx 20 0.248206 2 H pz -+ 25 0.248206 3 H pz 13 0.245549 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - alpha - beta orbital overlaps -@@ -2165,7 +2180,7 @@ - -------------------------- - Expectation value of S2: - -------------------------- -- = 0.0000 (Exact = 0.0000) -+ = -0.0000 (Exact = 0.0000) - - - center of mass -@@ -2183,21 +2198,21 @@ - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- -- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 -+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - -- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 -+ 1 1 0 0 -0.000000 -0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 - - 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 -- 2 1 0 1 0.000000 0.000000 0.000000 0.000000 -+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 -- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 -+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 - - -- Parallel integral file used 1 records with 0 large values -+ Parallel integral file used 3 records with 0 large values - - NWChem TDDFT Module - ------------------- -@@ -2238,7 +2253,7 @@ - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 9 -- Max subspacesize : 200 -+ Max subspacesize : 5800 - Max iterations : 100 - Target root : 1 - Target symmetry : none -@@ -2248,26 +2263,26 @@ - - Memory Information - ------------------ -- Available GA space size is 32766750 doubles -- Available MA space size is 32766274 doubles -+ Available GA space size is 78641950 doubles -+ Available MA space size is 26212596 doubles - Length of a trial vector is 100 100 - Algorithm : Incore multiple tensor contraction -- Estimated peak GA usage is 348600 doubles -+ Estimated peak GA usage is 4828600 doubles - Estimated peak MA usage is 57600 doubles - -- 9 smallest eigenvalue differences -+ 9 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 1 5 6 b2 0.06535 -0.29196 9.72 -- 2 2 5 6 b2 0.06535 -0.29196 9.72 -- 3 2 4 6 a1 0.06535 -0.37102 11.87 -- 4 1 4 6 a1 0.06535 -0.37102 11.87 -- 5 1 5 7 a2 0.15123 -0.29196 12.06 -- 6 2 5 7 a2 0.15123 -0.29196 12.06 -- 7 2 4 7 b1 0.15123 -0.37102 14.21 -- 8 1 4 7 b1 0.15123 -0.37102 14.21 -- 9 2 3 6 b1 0.06535 -0.51498 15.79 -+ 1 2 5 6 b2 -0.292 0.065 9.723 -+ 2 1 5 6 b2 -0.292 0.065 9.723 -+ 3 2 4 6 a1 -0.371 0.065 11.874 -+ 4 1 4 6 a1 -0.371 0.065 11.874 -+ 5 2 5 7 a2 -0.292 0.151 12.060 -+ 6 1 5 7 a2 -0.292 0.151 12.060 -+ 7 2 4 7 b1 -0.371 0.151 14.211 -+ 8 1 4 7 b1 -0.371 0.151 14.211 -+ 9 2 3 6 b1 -0.515 0.065 15.792 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -2275,172 +2290,136 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 9 0 0.29E+00 0.10+100 3.9 -- 2 27 0 0.74E-01 0.30E-01 8.9 -- 3 45 0 0.11E-01 0.29E-02 8.9 -- 4 63 2 0.17E-02 0.44E-04 9.0 -- 5 77 6 0.22E-03 0.75E-06 7.1 -- 6 82 9 0.79E-04 0.53E-08 3.0 -+ 1 9 0 0.29E+00 0.10+100 3.2 -+ 2 27 0 0.74E-01 0.30E-01 7.2 -+ 3 45 0 0.11E-01 0.29E-02 7.5 -+ 4 63 2 0.17E-02 0.44E-04 7.6 -+ 5 77 6 0.22E-03 0.75E-06 5.1 -+ 6 82 9 0.79E-04 0.53E-08 1.7 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -- = 0.0000 -+ Ground state a1 -76.419737926671 a.u. -+ = -0.0000 - -- ------------------------------------------------------- -- Root 1 b2 0.265905123 a.u. ( 7.2356496 eV) -+ ---------------------------------------------------------------------------- -+ Root 1 b2 0.265905123 a.u. 7.2356 eV - = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70637 X -- Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70637 X -- ------------------------------------------------------- -- Root 2 b2 0.294221003 a.u. ( 8.0061643 eV) -- = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y -0.26890 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.08066 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY -0.93672 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY -1.60960 YYZ 0.00000 YZZ -0.72276 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.01418 -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70637 X -+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70637 X -+ ---------------------------------------------------------------------------- -+ Root 2 b2 0.294221003 a.u. 8.0062 eV -+ = -0.0000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.26890 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ 0.08066 ZZ 0.00000 -+ Dipole Oscillator Strength 0.01418 - -- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70712 X -- Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X -- ------------------------------------------------------- -- Root 3 a1 0.342027718 a.u. ( 9.3070517 eV) -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70712 X -+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X -+ ---------------------------------------------------------------------------- -+ Root 3 a1 0.342027718 a.u. 9.3071 eV - = 2.0000 -- ------------------------------------------------------- -+ ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70377 X -- Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X -- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70377 X -- ------------------------------------------------------- -- Root 4 a2 0.348121084 a.u. ( 9.4728607 eV) -+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70377 X -+ Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X -+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X -+ ---------------------------------------------------------------------------- -+ Root 4 a2 0.348121084 a.u. 9.4729 eV - = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70590 X -- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70590 X -- ------------------------------------------------------- -- Root 5 a2 0.369097183 a.u. ( 10.0436497 eV) -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70590 X -+ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70590 X -+ ---------------------------------------------------------------------------- -+ Root 5 a2 0.369097183 a.u. 10.0436 eV - = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.24936 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ -0.34740 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70666 X -- Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70666 X -- ------------------------------------------------------- -- Root 6 a1 0.387064423 a.u. ( 10.5325633 eV) -- = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.60463 -- Transition Moments XX -0.62351 XY 0.00000 XZ 0.00000 -- Transition Moments YY -0.09429 YZ 0.00000 ZZ -0.45941 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.72772 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.91748 YZZ 0.00000 -- Transition Moments ZZZ 3.60522 -- Dipole Oscillator Strength 0.09433 -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70666 X -+ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70666 X -+ ---------------------------------------------------------------------------- -+ Root 6 a1 0.387064423 a.u. 10.5326 eV -+ = -0.0000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y 0.00000 Z -0.60463 -+ Transition Moments XX 0.62351 XY 0.00000 XZ -0.00000 -+ Transition Moments YY 0.09429 YZ -0.00000 ZZ 0.45941 -+ Dipole Oscillator Strength 0.09433 - -- Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.08397 X -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70174 X -- Occ. 3 beta b1 --- Virt. 7 beta b1 -0.08397 X -- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X -- ------------------------------------------------------- -- Root 7 b1 0.415497571 a.u. ( 11.3062690 eV) -+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.08397 X -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70174 X -+ Occ. 3 beta b1 --- Virt. 7 beta b1 0.08397 X -+ Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X -+ ---------------------------------------------------------------------------- -+ Root 7 b1 0.415497571 a.u. 11.3063 eV - = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.18810 X -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.18810 X -- Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X -- ------------------------------------------------------- -- Root 8 b1 0.466992134 a.u. ( 12.7075079 eV) -- = 0.0000 -- ------------------------------------------------------- -- Transition Moments X -0.47326 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.58527 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX -2.47430 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY -0.51688 XYZ 0.00000 XZZ -1.56810 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.06973 -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.18810 X -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.18810 X -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X -+ ---------------------------------------------------------------------------- -+ Root 8 b1 0.466992134 a.u. 12.7075 eV -+ = -0.0000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.47326 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.58527 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.06973 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.69308 X -- Occ. 3 beta b1 --- Virt. 6 beta a1 0.13669 X -- Occ. 4 beta a1 --- Virt. 7 beta b1 0.69308 X -- ------------------------------------------------------- -- Root 9 b1 0.480288084 a.u. ( 13.0693093 eV) -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.69308 X -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.13669 X -+ Occ. 4 beta a1 --- Virt. 7 beta b1 -0.69308 X -+ ---------------------------------------------------------------------------- -+ Root 9 b1 0.480288084 a.u. 13.0693 eV - = 2.0000 -- ------------------------------------------------------- -+ ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.67952 X -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X -- Occ. 3 beta b1 --- Virt. 6 beta a1 0.67952 X -- Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X -+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.67952 X -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926843 -- Excitation energy = 0.265905122888 -- Excited state energy = -76.153832803955 -+ Ground state energy = -76.419737926671 -+ Excitation energy = 0.265905122904 -+ Excited state energy = -76.153832803767 - - -- Task times cpu: 41.6s wall: 41.7s -+ Task times cpu: 32.7s wall: 32.8s - - - NWChem Input Module -@@ -2455,6 +2434,24 @@ - TDDFT H2O B3LYP/6-31G** QA TEST - - -+ -+ -+ Summary of "ao basis" -> "ao basis" (cartesian) -+ ------------------------------------------------------------------------------ -+ Tag Description Shells Functions and Types -+ ---------------- ------------------------------ ------ --------------------- -+ O 6-31G** 6 15 3s2p1d -+ H 6-31G** 3 5 2s1p -+ -+ -+ Symmetry analysis of basis -+ -------------------------- -+ -+ a1 12 -+ a2 2 -+ b1 7 -+ b2 4 -+ - Caching 1-el integrals - - General Information -@@ -2553,212 +2550,226 @@ - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a2 15 a1 - -- Time after variat. SCF: 86.4 -- Time prior to 1st pass: 86.4 -+ Time after variat. SCF: 61.0 -+ Time prior to 1st pass: 61.0 - - #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddft_h2o_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 -- Max. records in memory = 2 Max. records in file = 58806 -+ Max. records in memory = 2 Max. records in file = 5897 - No. of bits per label = 8 No. of bits per value = 64 - - -+File balance: exchanges= 0 moved= 0 time= 0.0 -+ -+ - Grid_pts file = ./tddft_h2o_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 -- Max. records in memory = 23 Max. recs in file = 313621 -+ Max. records in memory = 9 Max. recs in file = 31451 - - - Memory utilization after 1st SCF pass: -- Heap Space remaining (MW): 15.97 15968603 -- Stack Space remaining (MW): 16.38 16383670 -+ Heap Space remaining (MW): 12.86 12863756 -+ Stack Space remaining (MW): 13.11 13106852 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ -- d= 0,ls=0.0,diis 1 -76.4197379268 -8.55D+01 4.11D-10 1.08D-16 86.9 -- 4.11D-10 1.08D-16 -- d= 0,ls=0.0,diis 2 -76.4197379268 -8.53D-13 2.55D-10 1.65D-16 87.2 -- 2.55D-10 1.65D-16 -+ d= 0,ls=0.0,diis 1 -76.4197379267 -8.55D+01 4.09D-10 1.06D-16 61.2 -+ 4.09D-10 1.06D-16 -+ d= 0,ls=0.0,diis 2 -76.4197379267 4.41D-13 2.53D-10 1.63D-16 61.3 -+ 2.53D-10 1.63D-16 - - -- Total DFT energy = -76.419737926844 -- One electron energy = -123.023475211477 -- Coulomb energy = 46.835826647225 -- Exchange-Corr. energy = -9.351530745144 -+ Total DFT energy = -76.419737926671 -+ One electron energy = -123.023475211887 -+ Coulomb energy = 46.835826647818 -+ Exchange-Corr. energy = -9.351530745154 - Nuclear repulsion energy = 9.119441382552 - -- Numeric. integr. density = 10.000001105935 -+ Numeric. integr. density = 10.000001105854 - -- Total iterative time = 0.8s -+ Total iterative time = 0.3s - - - -+ Occupations of the irreducible representations -+ ---------------------------------------------- -+ -+ irrep alpha beta -+ -------- -------- -------- -+ a1 3.0 3.0 -+ a2 0.0 0.0 -+ b1 1.0 1.0 -+ b2 1.0 1.0 -+ -+ - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.3D-13, -7.9D-17, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -7.7D-14, 1.9D-16, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 1 -0.992881 1 O s -+ 1 0.992881 1 O s - - Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1 -- MO Center= -5.2D-11, -8.5D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= 1.7D-18, -9.9D-30, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.467607 1 O s 6 0.422148 1 O s -- 1 -0.210485 1 O s 21 0.151985 3 H s -- 16 0.151985 2 H s -+ 1 -0.210485 1 O s 16 0.151985 2 H s -+ 21 0.151985 3 H s - - Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= 7.4D-12, 4.5D-14, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 3 -0.513996 1 O px 7 -0.247229 1 O px -- 16 -0.244124 2 H s 21 0.244124 3 H s -- 17 -0.157241 2 H s 22 0.157241 3 H s -+ 3 0.513996 1 O px 7 0.247229 1 O px -+ 16 0.244124 2 H s 21 -0.244124 3 H s -+ 17 0.157241 2 H s 22 -0.157241 3 H s - - Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= -1.2D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01 -+ MO Center= -1.9D-12, 8.8D-14, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.552653 1 O pz 6 0.416361 1 O s - 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -4.3D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= 1.9D-14, -1.3D-13, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 -- MO Center= 1.3D-11, 5.9D-14, -6.2D-01, r^2= 2.4D+00 -+ MO Center= -4.1D-12, 3.3D-14, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.261195 1 O s 17 0.969306 2 H s -- 22 0.969306 3 H s 9 0.469996 1 O pz -- 5 0.275960 1 O pz -+ 6 1.261195 1 O s 17 -0.969306 2 H s -+ 22 -0.969306 3 H s 9 -0.469996 1 O pz -+ 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 -- MO Center= -6.0D-11, 7.3D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= 2.8D-12, -2.1D-14, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 -1.286510 3 H s 17 1.286510 2 H s -+ 17 1.286510 2 H s 22 -1.286510 3 H s - 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 4.4D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= -2.2D-12, -3.7D-25, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 17 0.795376 2 H s 22 -0.795376 3 H s -- 16 -0.770846 2 H s 21 0.770846 3 H s -- 12 0.460025 1 O dxz 3 0.202259 1 O px -- 7 0.166493 1 O px -+ 17 -0.795376 2 H s 22 0.795376 3 H s -+ 16 0.770846 2 H s 21 -0.770846 3 H s -+ 12 -0.460025 1 O dxz 3 -0.202259 1 O px -+ 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 -- MO Center= -3.9D-10, -2.3D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= 1.2D-11, 1.8D-13, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 -0.647807 1 O pz 22 0.601436 3 H s -- 17 0.601436 2 H s 21 -0.566894 3 H s -- 16 -0.566894 2 H s 9 0.558049 1 O pz -- 10 -0.262150 1 O dxx 6 -0.238812 1 O s -- 23 0.164396 3 H px 18 -0.164396 2 H px -+ 5 0.647807 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566894 2 H s -+ 21 0.566894 3 H s 9 -0.558049 1 O pz -+ 10 0.262150 1 O dxx 6 0.238812 1 O s -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 -- MO Center= -1.7D-13, 7.8D-12, 1.1D-01, r^2= 1.1D+00 -+ MO Center= -9.1D-14, -1.3D-12, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 8 1.037304 1 O py 4 -0.959670 1 O py -+ 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 -- MO Center= -2.1D-11, -7.5D-12, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -6.2D-11, 1.1D-12, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.350166 1 O s 2 0.816728 1 O s -- 9 -0.807033 1 O pz 5 0.529854 1 O pz -- 21 -0.502429 3 H s 16 -0.502429 2 H s -- 22 0.381525 3 H s 17 0.381525 2 H s -- 13 0.323630 1 O dyy 15 0.272322 1 O dzz -+ 6 1.350166 1 O s 2 -0.816728 1 O s -+ 9 0.807033 1 O pz 5 -0.529854 1 O pz -+ 16 0.502429 2 H s 21 0.502429 3 H s -+ 17 -0.381525 2 H s 22 -0.381525 3 H s -+ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= -1.2D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00 -+ MO Center= 5.1D-11, -1.6D-23, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 22 -0.963662 3 H s -- 17 0.963662 2 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152363 2 H s -- 21 -0.152363 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s -+ 21 0.152363 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 -- MO Center= 2.1D-11, 4.7D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= -1.7D-12, -1.9D-13, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.527323 1 O s 2 -1.425462 1 O s - 9 -0.990461 1 O pz 17 -0.770199 2 H s - 22 -0.770199 3 H s 10 -0.625764 1 O dxx - 5 0.351436 1 O pz 15 -0.333460 1 O dzz -- 21 -0.326676 3 H s 16 -0.326676 2 H s -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 -- MO Center= 5.3D-13, -1.6D-13, -1.3D-01, r^2= 7.7D-01 -+ MO Center= -6.1D-13, 3.3D-14, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 11 -1.177966 1 O dxy 24 0.350698 3 H py -- 19 -0.350698 2 H py -+ 11 1.177966 1 O dxy 19 0.350698 2 H py -+ 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -6.1D-12, -9.3D-14, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -7.0D-14, -2.3D-14, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -0.901910 1 O s 15 0.788597 1 O dzz -- 9 0.519667 1 O pz 2 0.323896 1 O s -- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz -- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy -- 21 0.237555 3 H s 16 0.237555 2 H s -+ 6 0.901910 1 O s 15 -0.788597 1 O dzz -+ 9 -0.519667 1 O pz 2 -0.323896 1 O s -+ 10 0.255739 1 O dxx 20 0.248206 2 H pz -+ 25 0.248206 3 H pz 13 0.245549 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.3D-13, -4.5D-17, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -7.5D-14, 2.6D-16, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 1 -0.992881 1 O s -+ 1 0.992881 1 O s - - Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1 -- MO Center= -5.3D-11, -8.4D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= -1.5D-11, 3.0D-13, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.467607 1 O s 6 0.422148 1 O s -- 1 -0.210485 1 O s 21 0.151985 3 H s -- 16 0.151985 2 H s -+ 1 -0.210485 1 O s 16 0.151985 2 H s -+ 21 0.151985 3 H s - - Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 5.0D-11, 1.1D-22, -1.1D-01, r^2= 7.9D-01 -+ MO Center= 1.4D-11, -3.6D-24, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 3 -0.513996 1 O px 7 -0.247229 1 O px -- 16 -0.244124 2 H s 21 0.244124 3 H s -- 17 -0.157241 2 H s 22 0.157241 3 H s -+ 3 0.513996 1 O px 7 0.247229 1 O px -+ 16 0.244124 2 H s 21 -0.244124 3 H s -+ 17 0.157241 2 H s 22 -0.157241 3 H s - - Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= 8.2D-12, -2.8D-13, 1.9D-01, r^2= 7.0D-01 -+ MO Center= -7.3D-18, -1.2D-30, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.552653 1 O pz 6 0.416361 1 O s - 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -4.2D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -9.6D-14, -3.3D-13, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 -- MO Center= 3.0D-11, 9.2D-14, -6.2D-01, r^2= 2.4D+00 -+ MO Center= -5.1D-17, 1.1D-13, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.261195 1 O s 17 -0.969306 2 H s -@@ -2766,14 +2777,14 @@ - 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 -- MO Center= -5.6D-11, 2.6D-23, -5.7D-01, r^2= 2.5D+00 -+ MO Center= 2.3D-12, -2.3D-14, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 1.286510 3 H s 17 -1.286510 2 H s -- 7 0.758485 1 O px 3 0.410623 1 O px -+ 17 1.286510 2 H s 22 -1.286510 3 H s -+ 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 4.1D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 4.2D-13, -6.9D-25, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.795376 2 H s 22 0.795376 3 H s -@@ -2782,66 +2793,66 @@ - 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 -- MO Center= -3.7D-10, -3.2D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -2.6D-12, -2.2D-14, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 -0.647807 1 O pz 22 0.601436 3 H s -- 17 0.601436 2 H s 21 -0.566894 3 H s -- 16 -0.566894 2 H s 9 0.558049 1 O pz -- 10 -0.262150 1 O dxx 6 -0.238812 1 O s -- 23 0.164396 3 H px 18 -0.164396 2 H px -+ 5 0.647807 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566894 2 H s -+ 21 0.566894 3 H s 9 -0.558049 1 O pz -+ 10 0.262150 1 O dxx 6 0.238812 1 O s -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 -- MO Center= -2.1D-13, 7.4D-12, 1.1D-01, r^2= 1.1D+00 -+ MO Center= -6.5D-14, -6.1D-13, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 -- MO Center= -1.7D-11, -7.0D-12, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -6.3D-11, 8.3D-13, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.350166 1 O s 2 0.816728 1 O s -- 9 -0.807033 1 O pz 5 0.529854 1 O pz -- 21 -0.502429 3 H s 16 -0.502429 2 H s -- 22 0.381525 3 H s 17 0.381525 2 H s -- 13 0.323630 1 O dyy 15 0.272322 1 O dzz -+ 6 1.350166 1 O s 2 -0.816728 1 O s -+ 9 0.807033 1 O pz 5 -0.529854 1 O pz -+ 16 0.502429 2 H s 21 0.502429 3 H s -+ 17 -0.381525 2 H s 22 -0.381525 3 H s -+ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= -1.4D-11, 1.1D-13, 1.2D-01, r^2= 1.6D+00 -+ MO Center= 6.6D-11, 2.5D-24, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 22 -0.963662 3 H s -- 17 0.963662 2 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152363 2 H s -- 21 -0.152363 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s -+ 21 0.152363 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 -- MO Center= 1.9D-11, 2.5D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= -4.7D-13, -2.6D-13, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -3.527323 1 O s 2 1.425462 1 O s -- 9 0.990461 1 O pz 17 0.770199 2 H s -- 22 0.770199 3 H s 10 0.625764 1 O dxx -- 5 -0.351436 1 O pz 15 0.333460 1 O dzz -- 21 0.326676 3 H s 16 0.326676 2 H s -+ 6 3.527323 1 O s 2 -1.425462 1 O s -+ 9 -0.990461 1 O pz 17 -0.770199 2 H s -+ 22 -0.770199 3 H s 10 -0.625764 1 O dxx -+ 5 0.351436 1 O pz 15 -0.333460 1 O dzz -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 -- MO Center= 5.9D-13, -1.3D-13, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 6.5D-14, 8.1D-14, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.177966 1 O dxy 19 0.350698 2 H py - 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -1.4D-12, 5.2D-14, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -6.3D-13, 8.5D-15, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.901910 1 O s 15 -0.788597 1 O dzz - 9 -0.519667 1 O pz 2 -0.323896 1 O s -- 10 0.255739 1 O dxx 25 0.248206 3 H pz -- 20 0.248206 2 H pz 13 0.245549 1 O dyy -- 21 -0.237555 3 H s 16 -0.237555 2 H s -+ 10 0.255739 1 O dxx 20 0.248206 2 H pz -+ 25 0.248206 3 H pz 13 0.245549 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - alpha - beta orbital overlaps -@@ -2883,21 +2894,21 @@ - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- -- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 -+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - -- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 -+ 1 1 0 0 -0.000000 -0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 - - 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075 -- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 -- 2 1 0 1 0.000000 0.000000 0.000000 0.000000 -+ 2 1 1 0 0.000000 -0.000000 0.000000 0.000000 -+ 2 1 0 1 0.000000 0.000000 -0.000000 0.000000 - 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 -- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 -+ 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 - 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 - - -- Parallel integral file used 1 records with 0 large values -+ Parallel integral file used 3 records with 0 large values - - NWChem TDDFT Module - ------------------- -@@ -2938,7 +2949,7 @@ - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 9 -- Max subspacesize : 200 -+ Max subspacesize : 5800 - Max iterations : 100 - Target root : 1 - Target symmetry : none -@@ -2948,26 +2959,26 @@ - - Memory Information - ------------------ -- Available GA space size is 32766750 doubles -- Available MA space size is 32766274 doubles -+ Available GA space size is 78641950 doubles -+ Available MA space size is 26212596 doubles - Length of a trial vector is 100 100 - Estimated peak GA usage is 189000 doubles - Estimated peak MA usage is 1307600 doubles -- Estimated peak DRA usage is 160000 doubles -+ Estimated peak DRA usage is 4640000 doubles - -- 9 smallest eigenvalue differences -+ 9 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 2 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 5 6 b2 0.06535 -0.29196 9.72 -- 3 2 4 6 a1 0.06535 -0.37102 11.87 -- 4 1 4 6 a1 0.06535 -0.37102 11.87 -- 5 2 5 7 a2 0.15123 -0.29196 12.06 -- 6 1 5 7 a2 0.15123 -0.29196 12.06 -- 7 2 4 7 b1 0.15123 -0.37102 14.21 -- 8 1 4 7 b1 0.15123 -0.37102 14.21 -- 9 2 3 6 b1 0.06535 -0.51498 15.79 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 2 5 6 b2 -0.292 0.065 9.723 -+ 3 1 4 6 a1 -0.371 0.065 11.874 -+ 4 2 4 6 a1 -0.371 0.065 11.874 -+ 5 1 5 7 a2 -0.292 0.151 12.060 -+ 6 2 5 7 a2 -0.292 0.151 12.060 -+ 7 1 4 7 b1 -0.371 0.151 14.211 -+ 8 2 4 7 b1 -0.371 0.151 14.211 -+ 9 2 3 6 b1 -0.515 0.065 15.792 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -2975,172 +2986,142 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 9 0 0.29E+00 0.10+100 3.9 -- 2 27 0 0.74E-01 0.30E-01 8.9 -- 3 45 0 0.11E-01 0.29E-02 9.0 -- 4 63 2 0.17E-02 0.44E-04 9.0 -- 5 77 6 0.22E-03 0.75E-06 7.2 -- 6 82 9 0.79E-04 0.53E-08 3.0 -+ 1 9 0 0.29E+00 0.10+100 3.5 -+ 2 27 0 0.74E-01 0.30E-01 6.8 -+ 3 45 0 0.11E-01 0.29E-02 7.6 -+ 4 63 2 0.17E-02 0.44E-04 8.7 -+ 5 77 6 0.22E-03 0.75E-06 7.1 -+ 6 82 9 0.79E-04 0.53E-08 3.4 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -- = 0.0000 -+ Ground state a1 -76.419737926671 a.u. -+ = -0.0000 - -- ------------------------------------------------------- -- Root 1 b2 0.265905121 a.u. ( 7.2356496 eV) -+ ---------------------------------------------------------------------------- -+ Root 1 b2 0.265905121 a.u. 7.2356 eV - = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70637 X -- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70637 X -- ------------------------------------------------------- -- Root 2 b2 0.294221001 a.u. ( 8.0061642 eV) -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70637 X -+ Occ. 5 beta b2 --- Virt. 6 beta a1 0.70637 X -+ ---------------------------------------------------------------------------- -+ Root 2 b2 0.294221001 a.u. 8.0062 eV - = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y -0.26890 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.08066 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY -0.93672 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY -1.60960 YYZ 0.00000 YZZ -0.72276 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.01418 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.26890 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ 0.08066 ZZ 0.00000 -+ Dipole Oscillator Strength 0.01418 - -- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70712 X -- Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X -- ------------------------------------------------------- -- Root 3 a1 0.342027717 a.u. ( 9.3070517 eV) -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70712 X -+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X -+ ---------------------------------------------------------------------------- -+ Root 3 a1 0.342027717 a.u. 9.3071 eV - = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.05593 X -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70377 X -- Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X -- Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X -- ------------------------------------------------------- -- Root 4 a2 0.348121082 a.u. ( 9.4728607 eV) -+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70377 X -+ Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X -+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X -+ ---------------------------------------------------------------------------- -+ Root 4 a2 0.348121082 a.u. 9.4729 eV - = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70590 X -- Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70590 X -- ------------------------------------------------------- -- Root 5 a2 0.369097182 a.u. ( 10.0436496 eV) -- = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.34740 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70590 X -+ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70590 X -+ ---------------------------------------------------------------------------- -+ Root 5 a2 0.369097182 a.u. 10.0436 eV -+ = -0.0000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 -+ Transition Moments XX -0.00000 XY -0.24936 XZ -0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70666 X -- Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70666 X -- ------------------------------------------------------- -- Root 6 a1 0.387064421 a.u. ( 10.5325633 eV) -- = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z -0.60463 -- Transition Moments XX 0.62351 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.72772 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ -0.91748 YZZ 0.00000 -- Transition Moments ZZZ -3.60522 -- Dipole Oscillator Strength 0.09433 -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70666 X -+ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70666 X -+ ---------------------------------------------------------------------------- -+ Root 6 a1 0.387064421 a.u. 10.5326 eV -+ = -0.0000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z 0.60463 -+ Transition Moments XX -0.62351 XY 0.00000 XZ 0.00000 -+ Transition Moments YY -0.09429 YZ -0.00000 ZZ -0.45941 -+ Dipole Oscillator Strength 0.09433 - -- Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.08397 X -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70174 X -- Occ. 3 beta b1 --- Virt. 7 beta b1 0.08397 X -- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X -- ------------------------------------------------------- -- Root 7 b1 0.415497570 a.u. ( 11.3062690 eV) -+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.08397 X -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70174 X -+ Occ. 3 beta b1 --- Virt. 7 beta b1 -0.08397 X -+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70174 X -+ ---------------------------------------------------------------------------- -+ Root 7 b1 0.415497570 a.u. 11.3063 eV - = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.18810 X -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.18810 X -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.67963 X -- ------------------------------------------------------- -- Root 8 b1 0.466992133 a.u. ( 12.7075079 eV) -- = 0.0000 -- ------------------------------------------------------- -- Transition Moments X -0.47326 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.58527 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX -2.47430 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY -0.51688 XYZ 0.00000 XZZ -1.56810 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.06973 -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.18810 X -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.18810 X -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X -+ ---------------------------------------------------------------------------- -+ Root 8 b1 0.466992133 a.u. 12.7075 eV -+ = -0.0000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.47326 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.58527 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.06973 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.69308 X -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.13669 X -- Occ. 4 beta a1 --- Virt. 7 beta b1 0.69308 X -- ------------------------------------------------------- -- Root 9 b1 0.480288082 a.u. ( 13.0693093 eV) -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.69308 X -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.13669 X -+ Occ. 4 beta a1 --- Virt. 7 beta b1 -0.69308 X -+ ---------------------------------------------------------------------------- -+ Root 9 b1 0.480288083 a.u. 13.0693 eV - = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y 0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X -- Occ. 3 beta b1 --- Virt. 6 beta a1 0.67952 X -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.18911 X -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X -+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.67952 X -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926844 -- Excitation energy = 0.265905120853 -- Excited state energy = -76.153832805991 -+ Ground state energy = -76.419737926671 -+ Excitation energy = 0.265905120881 -+ Excited state energy = -76.153832805789 - - -- Task times cpu: 41.8s wall: 42.3s -+ Task times cpu: 37.6s wall: 37.8s -+ -+ -+ NWChem Input Module -+ ------------------- -+ -+ - Summary of allocated global arrays - ----------------------------------- - No active global arrays -@@ -3151,11 +3132,12 @@ - ------------------------------ - - create destroy get put acc scatter gather read&inc --calls: 9.95e+04 9.95e+04 1.31e+06 5.62e+05 7.23e+05 2264 0 0 --number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 --bytes total: 1.18e+09 3.11e+08 8.59e+08 1.13e+07 0.00e+00 0.00e+00 --bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 --Max memory consumed for GA by this process: 2848800 bytes -+calls: 5905 5905 6.68e+05 4.70e+05 2.75e+05 2264 0 1618 -+number of processes/call 1.21e+00 1.59e+00 1.49e+00 0.00e+00 0.00e+00 -+bytes total: 4.91e+08 1.20e+08 3.12e+08 1.80e+03 0.00e+00 1.29e+04 -+bytes remote: 1.37e+07 3.31e+07 7.18e+07 0.00e+00 0.00e+00 0.00e+00 -+Max memory consumed for GA by this process: 10689000 bytes -+ - MA_summarize_allocated_blocks: starting scan ... - MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks - MA usage statistics: -@@ -3164,20 +3146,13 @@ - heap stack - ---- ----- - current number of blocks 0 0 -- maximum number of blocks 24 49 -+ maximum number of blocks 24 51 - current total bytes 0 0 -- maximum total bytes 3323184 22511240 -- maximum total K-bytes 3324 22512 -- maximum total M-bytes 4 23 -+ maximum total bytes 1947536 22511464 -+ maximum total K-bytes 1948 22512 -+ maximum total M-bytes 2 23 - - -- NWChem Input Module -- ------------------- -- -- -- -- -- - CITATION - -------- - Please cite the following reference when publishing -@@ -3191,20 +3166,25 @@ - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - -- AUTHORS & CONTRIBUTORS -- ---------------------- -- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, -- M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, -- J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, -- R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, -- V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, -- Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, -- G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, -- R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, -- D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, -- K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, -- B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, -- X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, -- M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. -+ AUTHORS -+ ------- -+ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, -+ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, -+ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, -+ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, -+ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, -+ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, -+ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, -+ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, -+ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, -+ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, -+ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, -+ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, -+ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, -+ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, -+ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, -+ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, -+ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, -+ A. T. Wong, Z. Zhang. - -- Total times cpu: 128.2s wall: 129.0s -+ Total times cpu: 98.5s wall: 99.0s diff --git a/var/spack/repos/builtin/packages/nwchem/tools_lib64.patch b/var/spack/repos/builtin/packages/nwchem/tools_lib64.patch deleted file mode 100755 index d32442df27..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/tools_lib64.patch +++ /dev/null @@ -1,14 +0,0 @@ -Index: src/config/makefile.h -=================================================================== ---- src/config/makefile.h (revision 27828) -+++ src/config/makefile.h (revision 27829) -@@ -99,7 +99,8 @@ - ifdef OLD_GA - LIBPATH = -L$(SRCDIR)/tools/lib/$(TARGET) - else -- LIBPATH = -L$(SRCDIR)/tools/install/lib -+ TOOLSLIB = $(shell grep libdir\ = $(NWCHEM_TOP)/src/tools/build/Makefile |grep -v pkgl|cut -b 25-) -+ LIBPATH = -L$(SRCDIR)/tools/install/$(TOOLSLIB) - endif - - # diff --git a/var/spack/repos/builtin/packages/nwchem/txs_gcc6.patch b/var/spack/repos/builtin/packages/nwchem/txs_gcc6.patch deleted file mode 100755 index f0710af45f..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/txs_gcc6.patch +++ /dev/null @@ -1,551 +0,0 @@ -Index: src/NWints/texas/assemblx.f -=================================================================== ---- src/NWints/texas/assemblx.f (revision 28366) -+++ src/NWints/texas/assemblx.f (working copy) -@@ -133,7 +133,9 @@ - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg - C -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - c - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) -@@ -258,7 +260,9 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) - dimension aax(nbls1),bbx(nbls1),ccx(nbls1) -@@ -346,7 +350,9 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) - dimension aax(nbls1),bbx(nbls1),ccx(nbls1) -@@ -428,7 +434,9 @@ - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg - C -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - c - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) -@@ -626,7 +634,9 @@ - character*11 scftype - character*8 where - common /runtype/ scftype,where -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) - common /lcases/ lcase - common/obarai/ -@@ -913,7 +923,9 @@ - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg - C -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - C - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) -@@ -972,7 +984,9 @@ - implicit real*8 (a-h,o-z) - logical firstc - c -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - c - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) -@@ -1045,7 +1059,9 @@ - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg - C -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - c - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) -@@ -1131,7 +1147,9 @@ - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg - C -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - c - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) -@@ -1217,7 +1235,9 @@ - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg - C -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - C - dimension indx(*) - dimension xt1(nbls1,lt1,lt2), bf3l(nbls,lt5,lt6) -@@ -1385,7 +1405,9 @@ - character*11 scftype - character*8 where - common /runtype/ scftype,where -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) - common /lcases/ lcase - common/obarai/ -@@ -1659,7 +1681,9 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) - dimension bfij1(nbls,lt3,lt4) -@@ -1707,7 +1731,9 @@ - * bfij3,lt3,lt4, factij, indx, ij3b,kl3b) - implicit real*8 (a-h,o-z) - logical firstc -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) - dimension bfij3(nbls,lt3,lt4) -@@ -1762,7 +1788,9 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) - dimension bf2l1(nbls,lt3,lt4) -@@ -1829,7 +1857,9 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) - dimension bf3l(nbls,lt5,lt6) -@@ -1895,7 +1925,9 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2), bf3l(nbls,lt5,lt6) - cccc dimension facti(*), factkl(*) -@@ -2018,7 +2050,9 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) - dimension aax(nbls1),bbx(nbls1),ccx(nbls1) -@@ -2110,7 +2144,9 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) - dimension aax(nbls1),bbx(nbls1),ccx(nbls1) -@@ -2196,7 +2232,9 @@ - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg - C -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - c - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) -Index: src/NWints/texas/derivat.f -=================================================================== ---- src/NWints/texas/derivat.f (revision 28366) -+++ src/NWints/texas/derivat.f (working copy) -@@ -16,7 +16,9 @@ - c - implicit real*8 (a-h,o-z) - c -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter (lpar1=34) -+ common /logic4/ nfu(lpar1) - common /big/ bl(1) - COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) - common /lcases/ lcase -@@ -289,9 +291,15 @@ - * nqij,nqkl, deriv, xab,xcd, xyab,xycd) - implicit real*8 (a-h,o-z) - c -- common /logic4/ nfu(1) -- common /logic10/ nmxyz(3,1) -- common /logic11/ npxyz(3,1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - dimension buf2(nbls,lnijr,lnklr,ngcd) - dimension deriv(6,nbls,lnij,lnkl,ngcd) -@@ -374,7 +382,9 @@ - c - implicit real*8 (a-h,o-z) - c -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) - common /lcases/ lcase - common/obarai/ -@@ -705,10 +715,15 @@ - c second-der. That's why dimension for buf2(ndim,*,*,*,*) has ndim=4 - c for first- and ndim=10 for second-derivatives. - c -- common /logic4/ nfu(1) -- common /logic9/ nia(3,1) -- common /logic10/ nmxyz(3,1) -- common /logic11/ npxyz(3,1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - cccc dimension buf2(4,nbls,lnijr,lnklr,ngcd) OR buf2(10,etc.) - c2002 dimension buf2(ndim,nbls,lnijr,lnklr,ngcd) -@@ -862,7 +877,9 @@ - c - implicit real*8 (a-h,o-z) - c -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) - common /lcases/ lcase - common/obarai/ -@@ -1131,10 +1148,15 @@ - * nqij,nqkl,der2,xab) - implicit real*8 (a-h,o-z) - c -- common /logic4/ nfu(1) -- common /logic9/ nia(3,1) -- common /logic10/ nmxyz(3,1) -- common /logic11/ npxyz(3,1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) - dimension buf2(nbls,lnijr,lnklr,ngcd,10) -@@ -1386,10 +1408,15 @@ - * nqij,nqkl, - * nder_aa,der2) - implicit real*8 (a-h,o-z) -- common /logic4/ nfu(1) -- common /logic9/ nia(3,1) -- common /logic10/ nmxyz(3,1) -- common /logic11/ npxyz(3,1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - dimension buf2(nbls,lnijr,lnklr,ngcd,10) - dimension der2(45,nbls,lnij,lnkl,ngcd) -@@ -1462,10 +1489,15 @@ - * nqij,nqkl, - * nder_cc,der2) - implicit real*8 (a-h,o-z) -- common /logic4/ nfu(1) -- common /logic9/ nia(3,1) -- common /logic10/ nmxyz(3,1) -- common /logic11/ npxyz(3,1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) - dimension buf2(nbls,lnijr,lnklr,ngcd,10) -@@ -1533,10 +1565,15 @@ - * nqij,nqkl, - * nder_bb,der2,xab) - implicit real*8 (a-h,o-z) -- common /logic4/ nfu(1) -- common /logic9/ nia(3,1) -- common /logic10/ nmxyz(3,1) -- common /logic11/ npxyz(3,1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) - dimension buf2(nbls,lnijr,lnklr,ngcd,10) -@@ -1592,10 +1629,15 @@ - * nqij,nqkl, - * nder_ab,der2,xab) - implicit real*8 (a-h,o-z) -- common /logic4/ nfu(1) -- common /logic9/ nia(3,1) -- common /logic10/ nmxyz(3,1) -- common /logic11/ npxyz(3,1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) - dimension buf2(nbls,lnijr,lnklr,ngcd,10) -@@ -1668,10 +1710,15 @@ - * nqij,nqkl, - * nder_ac,der2) - implicit real*8 (a-h,o-z) -- common /logic4/ nfu(1) -- common /logic9/ nia(3,1) -- common /logic10/ nmxyz(3,1) -- common /logic11/ npxyz(3,1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) - dimension buf2(nbls,lnijr,lnklr,ngcd,10) -@@ -1742,10 +1789,15 @@ - * nqij,nqkl, - * nder_bc,der2,xab) - implicit real*8 (a-h,o-z) -- common /logic4/ nfu(1) -- common /logic9/ nia(3,1) -- common /logic10/ nmxyz(3,1) -- common /logic11/ npxyz(3,1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) - dimension buf2(nbls,lnijr,lnklr,ngcd,10) -Index: src/NWints/texas/gencon.f -=================================================================== ---- src/NWints/texas/gencon.f (revision 28366) -+++ src/NWints/texas/gencon.f (working copy) -@@ -388,7 +388,15 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,mmax, - * nqi,nqj,nqk,nql,nsij,nskl, - * nqij,nqij1,nsij1,nqkl,nqkl1,nskl1,ijbeg,klbeg -- common /logic4/ nfu(1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) - dimension buf2(nbls,lt1,lt2,ngcd) -@@ -466,7 +474,15 @@ - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg - c -- common /logic4/ nfu(1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) -@@ -579,7 +595,15 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,mmax, - * nqi,nqj,nqk,nql,nsij,nskl, - * nqij,nqij1,nsij1,nqkl,nqkl1,nskl1,ijbeg,klbeg -- common /logic4/ nfu(1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) - dimension gcoef(nbls,ngcd) -Index: src/NWints/texas/shells.f -=================================================================== ---- src/NWints/texas/shells.f (revision 28366) -+++ src/NWints/texas/shells.f (working copy) -@@ -5,7 +5,12 @@ - common /contr/ ngci,ngcj,ngck,ngcl,lci,lcj,lck,lcl,lcij,lckl - common /lengt/ ilen,jlen,klen,llen, ilen1,jlen1,klen1,llen1 - common /gcont/ ngci1,ngcj1,ngck1,ngcl1,ngcd -- common /logic2/ len(1) -+ integer lpar1,lpar4,lpar5 -+ parameter(lpar1=34,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) - dimension inx(12,*) - c - c This subroutine sets up TYPE and LENGTH of shells and -@@ -93,10 +98,12 @@ - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg - C -- common /logic1/ ndege(1) -- common /logic2/ len(1) -- common /logic3/ lensm(1) -- common /logic4/ nfu(1) -+ integer lpar1,lpar4,lpar5 -+ parameter(lpar1=34,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) - c - COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) - common /lcases/ lcase -@@ -237,7 +244,15 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg -- common /logic3/ lensm(1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - C************************************************************ - c -Index: src/NWints/texas/zeroint.f -=================================================================== ---- src/NWints/texas/zeroint.f (revision 28366) -+++ src/NWints/texas/zeroint.f (working copy) -@@ -12,7 +12,9 @@ - character*11 scftype - character*8 where - common /runtype/ scftype,where -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter (lpar1=34) -+ common /logic4/ nfu(lpar1) - COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) - common /lcases/ lcase - common/obarai/ diff --git a/var/spack/repos/builtin/packages/nwchem/xccvs98.patch b/var/spack/repos/builtin/packages/nwchem/xccvs98.patch deleted file mode 100755 index 2a62664978..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/xccvs98.patch +++ /dev/null @@ -1,54 +0,0 @@ -Index: src/nwdft/xc/xc_cvs98.F -=================================================================== ---- src/nwdft/xc/xc_cvs98.F (revision 27970) -+++ src/nwdft/xc/xc_cvs98.F (revision 27971) -@@ -160,12 +160,10 @@ - GAA = ( delrho(n,1,1)*delrho(n,1,1) + - & delrho(n,2,1)*delrho(n,2,1) + - & delrho(n,3,1)*delrho(n,3,1))/4.0d0 -- if(sqrt(gaa).lt.dtol) goto 20 - c In the bc95css subroutine, we use 2*TA as the tau, so we do not divide - c the tau by 2 here - - TA = tau(n,1) -- if(ta.lt.dtol) goto 20 - - Call vs98ss(tol_rho,PA,GAA,TA,FA,FPA,FGA,FTA,EUA,ZA, - & ChiA,EUPA,ChiAP,ChiAG,ZAP,ZAT,ijzy) -@@ -213,7 +211,6 @@ - c In the bc95css subroutine, we use 2*TA as the tau - c - TA = tau(n,1)*2.0d0 -- if(ta.lt.dtol) goto 25 - - Call vs98ss(tol_rho,PA,GAA,TA,FA,FPA,FGA,FTA,EUA,ZA, - & ChiA,EUPA,ChiAP,ChiAG,ZAP,ZAT,ijzy) -@@ -235,7 +232,6 @@ - c - 25 continue - PB = rho(n,3) -- if(PB.le.DTol) go to 30 - GBB = delrho(n,1,2)*delrho(n,1,2) + - & delrho(n,2,2)*delrho(n,2,2) + - & delrho(n,3,2)*delrho(n,3,2) -@@ -242,7 +238,6 @@ - - TB = tau(n,2)*2.0d0 - -- if(tb.lt.dtol) goto 30 - Call vs98ss(tol_rho,PB,GBB,TB,FB,FPB,FGB,FTB,EUB,ZB, - & ChiB,EUPB,ChiBP,ChiBG,ZBP,ZBT,ijzy) - Ec = Ec + FB*qwght(n) -@@ -378,10 +373,9 @@ - else - call errquit("vs98ss: illegal value of ijzy",ijzy,UERR) - endif --couch --c DTol =1.0d-7 -+ - dtol=tol_rho -- If(PX.le.DTol) then -+ If(PX.le.DTol.or.gx.le.dtol.or.tx.le.dtol) then - EUEG = Zero - Chi = Zero - EUEGP = Zero diff --git a/var/spack/repos/builtin/packages/nwchem/zgesdv.patch b/var/spack/repos/builtin/packages/nwchem/zgesdv.patch deleted file mode 100755 index 4e3b76c197..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/zgesdv.patch +++ /dev/null @@ -1,55 +0,0 @@ -Index: src/64to32blas/xgesvd.F -=================================================================== ---- src/64to32blas/xgesvd.F (revision 0) -+++ src/64to32blas/xgesvd.F (revision 28050) -@@ -0,0 +1,25 @@ -+ SUBROUTINE XGESVD( JOBU, JOBVT, M, N, A, LDA, S, U, LDU, -+ $ VT, LDVT, WORK, LWORK, RWORK, INFO ) -+* $Id: ygesvd.F 19697 2010-10-29 16:57:34Z d3y133 $ -+ implicit none -+#include "y64.fh" -+ CHARACTER JOBU, JOBVT -+ INTEGER INFO, LDA, LDU, LDVT, LWORK, M, N -+ DOUBLE PRECISION A( LDA, * ), S( * ), U( LDU, * ), -+ $ VT( LDVT, * ), WORK( * ), RWORK(*) -+c -+ INTGR4 INFO4, LDA4, LDU4, LDVT4, LWORK4, M4, N4 -+c -+ lda4=lda -+ ldu4=ldu -+ ldvt4=ldvt -+ m4=m -+ n4=n -+ lwork4=lwork -+c -+ call ZGESVD( JOBU, JOBVT, M4, N4, A, LDA4, S, U, LDU4, -+ $ VT, LDVT4, WORK, LWORK4, RWORK, INFO4 ) -+ info=info4 -+ -+ RETURN -+ END -Index: src/64to32blas/GNUmakefile -=================================================================== ---- src/64to32blas/GNUmakefile (revision 28049) -+++ src/64to32blas/GNUmakefile (revision 28050) -@@ -10,7 +10,7 @@ - ypotri.o ypotrf.o ysygv.o ygeev.o ygeevx.o \ - ifily.o\ - xscal.o xaxpy.o xgemm.o xheev.o xcopy.o xdotc.o \ -- ixamax.o -+ ixamax.o xgesvd.o - - ifeq ($(BLAS_SIZE),8) - LIB_DEFINES += -DUSE_INTEGER8 -Index: src/config/data.64_to_32 -=================================================================== ---- src/config/data.64_to_32 (revision 28049) -+++ src/config/data.64_to_32 (revision 28050) -@@ -50,6 +50,7 @@ - zdotc xdotc - zdscal xsscal - zgemm xgemm -+zgesvd xgesvd - zgemv xgemv - zgerc xgerc - zhemm xhemm -- cgit v1.2.3-70-g09d2 From c513fd72fb0face2fd3504a9df408ff50beb00d3 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Fri, 21 Oct 2016 09:39:48 -0500 Subject: Add latest version of Armadillo (#2061) --- var/spack/repos/builtin/packages/armadillo/package.py | 1 + 1 file changed, 1 insertion(+) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/armadillo/package.py b/var/spack/repos/builtin/packages/armadillo/package.py index fdd682f5e5..2336da4520 100644 --- a/var/spack/repos/builtin/packages/armadillo/package.py +++ b/var/spack/repos/builtin/packages/armadillo/package.py @@ -33,6 +33,7 @@ class Armadillo(Package): homepage = "http://arma.sourceforge.net/" url = "http://sourceforge.net/projects/arma/files/armadillo-7.200.1.tar.xz" + version('7.500.0', '7d316fdf3c3c7ea92b64704180ae315d') version('7.200.2', 'b21585372d67a8876117fd515d8cf0a2') version('7.200.1', 'ed86d6df0058979e107502e1fe3e469e') -- cgit v1.2.3-70-g09d2 From 52158d9316aabd9c02a719825928607cb5204377 Mon Sep 17 00:00:00 2001 From: "Adam J. Stewart" Date: Fri, 21 Oct 2016 09:49:36 -0500 Subject: Add new Version property to handle joined version numbers (#2062) * Add new version property to handle joined version numbers * Add unit test for new joined property * Add documentation on version.up_to() and version.joined --- lib/spack/docs/packaging_guide.rst | 59 +++++++++++++++------- lib/spack/spack/test/versions.py | 1 + lib/spack/spack/version.py | 4 ++ var/spack/repos/builtin/packages/cdd/package.py | 8 +-- .../repos/builtin/packages/cfitsio/package.py | 4 +- .../repos/builtin/packages/cryptopp/package.py | 9 ++-- var/spack/repos/builtin/packages/lrslib/package.py | 8 +-- var/spack/repos/builtin/packages/nag/package.py | 6 +-- var/spack/repos/builtin/packages/nauty/package.py | 8 +-- 9 files changed, 68 insertions(+), 39 deletions(-) (limited to 'var') diff --git a/lib/spack/docs/packaging_guide.rst b/lib/spack/docs/packaging_guide.rst index efd4c459a2..bf5763f4f8 100644 --- a/lib/spack/docs/packaging_guide.rst +++ b/lib/spack/docs/packaging_guide.rst @@ -526,32 +526,57 @@ in the package. For example, Spack is smart enough to download version ``8.2.1.`` of the ``Foo`` package above from ``http://example.com/foo-8.2.1.tar.gz``. -If spack *cannot* extrapolate the URL from the ``url`` field by -default, you can write your own URL generation algorithm in place of -the ``url`` declaration. For example: +If the URL is particularly complicated or changes based on the release, +you can override the default URL generation algorithm by defining your +own ``url_for_version()`` function. For example, the developers of HDF5 +keep changing the archive layout, so the ``url_for_version()`` function +looks like: + +.. literalinclude:: ../../../var/spack/repos/builtin/packages/hdf5/package.py + :pyobject: Hdf5.url_for_version + +With the use of this ``url_for_version()``, Spack knows to download HDF5 ``1.8.16`` +from ``http://www.hdfgroup.org/ftp/HDF5/releases/hdf5-1.8.16/src/hdf5-1.8.16.tar.gz`` +but download HDF5 ``1.10.0`` from ``http://www.hdfgroup.org/ftp/HDF5/releases/hdf5-1.10/hdf5-1.10.0/src/hdf5-1.10.0.tar.gz``. + +You'll notice that HDF5's ``url_for_version()`` function makes use of a special +``Version`` function called ``up_to()``. When you call ``version.up_to(2)`` on a +version like ``1.10.0``, it returns ``1.10``. ``version.up_to(1)`` would return +``1``. This can be very useful for packages that place all ``X.Y.*`` versions in +a single directory and then places all ``X.Y.Z`` versions in a subdirectory. + +There are a few ``Version`` properties you should be aware of. We generally +prefer numeric versions to be separated by dots for uniformity, but not all +tarballs are named that way. For example, ``icu4c`` separates its major and minor +versions with underscores, like ``icu4c-57_1-src.tgz``. The value ``57_1`` can be +obtained with the use of the ``version.underscored`` property. Note that Python +properties don't need parentheses. There are other separator properties as well: + +=================== ====== +Property Result +=================== ====== +version.dotted 1.2.3 +version.dashed 1-2-3 +version.underscored 1_2_3 +version.joined 123 +=================== ====== -.. code-block:: python - :linenos: +.. note:: - class Foo(Package): - version('8.2.1', '4136d7b4c04df68b686570afa26988ac') - ... - def url_for_version(self, version): - return 'http://example.com/version_%s/foo-%s.tar.gz' \ - % (version, version) - ... + Python properties don't need parentheses. ``version.dashed`` is correct. + ``version.dashed()`` is incorrect. -If a URL cannot be derived systematically, you can add an explicit URL -for a particular version: +If a URL cannot be derived systematically, or there is a special URL for one +of its versions, you can add an explicit URL for a particular version: .. code-block:: python version('8.2.1', '4136d7b4c04df68b686570afa26988ac', url='http://example.com/foo-8.2.1-special-version.tar.gz') -For the URL above, you might have to add an explicit URL because the -version can't simply be substituted in the original ``url`` to -construct the new one for ``8.2.1``. +This is common for Python packages that download from PyPi. Since newer +download URLs often contain a unique hash for each version, there is no +way to guess the URL systematically. When you supply a custom URL for a version, Spack uses that URL *verbatim* and does not perform extrapolation. diff --git a/lib/spack/spack/test/versions.py b/lib/spack/spack/test/versions.py index 9b4dc29f35..c1d427783c 100644 --- a/lib/spack/spack/test/versions.py +++ b/lib/spack/spack/test/versions.py @@ -392,6 +392,7 @@ class VersionsTest(unittest.TestCase): self.assertEqual(v.dotted, '1.2.3') self.assertEqual(v.dashed, '1-2-3') self.assertEqual(v.underscored, '1_2_3') + self.assertEqual(v.joined, '123') def test_repr_and_str(self): diff --git a/lib/spack/spack/version.py b/lib/spack/spack/version.py index 67a22f4660..0d68a709e8 100644 --- a/lib/spack/spack/version.py +++ b/lib/spack/spack/version.py @@ -146,6 +146,10 @@ class Version(object): def dashed(self): return '-'.join(str(x) for x in self.version) + @property + def joined(self): + return ''.join(str(x) for x in self.version) + def up_to(self, index): """Return a version string up to the specified component, exclusive. e.g., if this is 10.8.2, self.up_to(2) will return '10.8'. diff --git a/var/spack/repos/builtin/packages/cdd/package.py b/var/spack/repos/builtin/packages/cdd/package.py index bff942af25..4a0a0aefef 100644 --- a/var/spack/repos/builtin/packages/cdd/package.py +++ b/var/spack/repos/builtin/packages/cdd/package.py @@ -35,16 +35,16 @@ class Cdd(Package): homepage = "https://www.inf.ethz.ch/personal/fukudak/cdd_home/cdd.html" url = "ftp://ftp.ifor.math.ethz.ch/pub/fukuda/cdd/cdd-061a.tar.gz" - def url_for_version(self, version): - return ("ftp://ftp.ifor.math.ethz.ch/pub/fukuda/cdd/cdd-%s.tar.gz" % - str(version.dotted).replace('.', '')) - version('0.61a', '22c24a7a9349dd7ec0e24531925a02d9') depends_on("libtool", type="build") patch("Makefile.spack.patch") + def url_for_version(self, version): + url = "ftp://ftp.ifor.math.ethz.ch/pub/fukuda/cdd/cdd-{0}.tar.gz" + return url.format(version.joined) + def install(self, spec, prefix): # The Makefile isn't portable; use our own instead makeargs = ["-f", "Makefile.spack", "PREFIX=%s" % prefix] diff --git a/var/spack/repos/builtin/packages/cfitsio/package.py b/var/spack/repos/builtin/packages/cfitsio/package.py index 35d9662f6f..79af31ae21 100644 --- a/var/spack/repos/builtin/packages/cfitsio/package.py +++ b/var/spack/repos/builtin/packages/cfitsio/package.py @@ -34,9 +34,9 @@ class Cfitsio(Package): version('3.370', 'abebd2d02ba5b0503c633581e3bfa116') - def url_for_version(self, v): + def url_for_version(self, version): url = 'ftp://heasarc.gsfc.nasa.gov/software/fitsio/c/cfitsio{0}.tar.gz' - return url.format(str(v).replace('.', '')) + return url.format(version.joined) def install(self, spec, prefix): configure('--prefix=' + prefix) diff --git a/var/spack/repos/builtin/packages/cryptopp/package.py b/var/spack/repos/builtin/packages/cryptopp/package.py index e9294a14a6..c92f262a9a 100644 --- a/var/spack/repos/builtin/packages/cryptopp/package.py +++ b/var/spack/repos/builtin/packages/cryptopp/package.py @@ -36,12 +36,15 @@ class Cryptopp(Package): """ homepage = "http://www.cryptopp.com" - base_url = "http://www.cryptopp.com" version('5.6.3', '3c5b70e2ec98b7a24988734446242d07') version('5.6.2', '7ed022585698df48e65ce9218f6c6a67') version('5.6.1', '96cbeba0907562b077e26bcffb483828') + def url_for_version(self, version): + url = "{0}/{1}{2}.zip" + return url.format(self.homepage, self.name, version.joined) + def install(self, spec, prefix): make() @@ -51,7 +54,3 @@ class Cryptopp(Package): mkdirp(prefix.lib) install('libcryptopp.a', prefix.lib) - - def url_for_version(self, version): - version_string = str(version).replace('.', '') - return '%s/cryptopp%s.zip' % (Cryptopp.base_url, version_string) diff --git a/var/spack/repos/builtin/packages/lrslib/package.py b/var/spack/repos/builtin/packages/lrslib/package.py index 68a907ea59..3825867bb6 100644 --- a/var/spack/repos/builtin/packages/lrslib/package.py +++ b/var/spack/repos/builtin/packages/lrslib/package.py @@ -33,10 +33,6 @@ class Lrslib(Package): homepage = "http://cgm.cs.mcgill.ca/~avis/C/lrs.html" url = "http://cgm.cs.mcgill.ca/~avis/C/lrslib/archive/lrslib-062.tar.gz" - def url_for_version(self, version): - return ("http://cgm.cs.mcgill.ca/~avis/C/lrslib/archive/lrslib-%s.tar.gz" % - ('0' + str(version).replace('.', ''))) - version('6.2', 'be5da7b3b90cc2be628dcade90c5d1b9') version('6.1', '0b3687c8693cd7d1f234a3f65e147551') version('6.0', 'd600a2e62969ad03f7ab2f85f1b3709c') @@ -51,6 +47,10 @@ class Lrslib(Package): patch("Makefile.spack.patch") + def url_for_version(self, version): + url = "http://cgm.cs.mcgill.ca/~avis/C/lrslib/archive/lrslib-0{0}.tar.gz" + return url.format(version.joined) + def install(self, spec, prefix): # The Makefile isn't portable; use our own instead makeargs = ["-f", "Makefile.spack", diff --git a/var/spack/repos/builtin/packages/nag/package.py b/var/spack/repos/builtin/packages/nag/package.py index 792e3fe3c7..66cb2a6a54 100644 --- a/var/spack/repos/builtin/packages/nag/package.py +++ b/var/spack/repos/builtin/packages/nag/package.py @@ -30,7 +30,7 @@ class Nag(Package): """The NAG Fortran Compiler.""" homepage = "http://www.nag.com/nagware/np.asp" - version('6.1', '1e29d9d435b7ccc2842a320150b28ba4') + version('6.1', 'f49bd548e0d5e2458b2dabb3ee01341a') version('6.0', '3fa1e7f7b51ef8a23e6c687cdcad9f96') # Licensing @@ -43,8 +43,8 @@ class Nag(Package): def url_for_version(self, version): # TODO: url and checksum are architecture dependent # TODO: We currently only support x86_64 - return 'http://www.nag.com/downloads/impl/npl6a%sna_amd64.tgz' % str( - version).replace('.', '') + url = 'http://www.nag.com/downloads/impl/npl6a{0}na_amd64.tgz' + return url.format(version.joined) def install(self, spec, prefix): # Set installation directories diff --git a/var/spack/repos/builtin/packages/nauty/package.py b/var/spack/repos/builtin/packages/nauty/package.py index 167edfe896..0d5eed251b 100644 --- a/var/spack/repos/builtin/packages/nauty/package.py +++ b/var/spack/repos/builtin/packages/nauty/package.py @@ -33,14 +33,14 @@ class Nauty(Package): homepage = "http://pallini.di.uniroma1.it/index.html" url = "http://pallini.di.uniroma1.it/nauty26r7.tar.gz" - def url_for_version(self, version): - return ("http://pallini.di.uniroma1.it/nauty%s.tar.gz" % - str(version).replace('.', '')) - version('2.6r7', 'b2b18e03ea7698db3fbe06c5d76ad8fe') version('2.6r5', '91b03a7b069962e94fc9aac8831ce8d2') version('2.5r9', 'e8ecd08b0892a1fb13329c147f08de6d') + def url_for_version(self, version): + url = "http://pallini.di.uniroma1.it/nauty{0}.tar.gz" + return url.format(version.joined) + def install(self, spec, prefix): configure('--prefix=%s' % prefix) make() -- cgit v1.2.3-70-g09d2 From 9f36ae4e2072f94d7a3bdec5baa6ebebac15375f Mon Sep 17 00:00:00 2001 From: Matthew LeGendre Date: Fri, 21 Oct 2016 11:57:57 -0700 Subject: Extend concretization test to excercise bug in concretize's provider sorting --- .../packages/externalvirtual/package.py | 4 ++- .../builtin.mock/packages/othervirtual/package.py | 37 ++++++++++++++++++++++ 2 files changed, 40 insertions(+), 1 deletion(-) create mode 100644 var/spack/repos/builtin.mock/packages/othervirtual/package.py (limited to 'var') diff --git a/var/spack/repos/builtin.mock/packages/externalvirtual/package.py b/var/spack/repos/builtin.mock/packages/externalvirtual/package.py index 1f3553014b..6310a17bc9 100644 --- a/var/spack/repos/builtin.mock/packages/externalvirtual/package.py +++ b/var/spack/repos/builtin.mock/packages/externalvirtual/package.py @@ -31,8 +31,10 @@ class Externalvirtual(Package): version('1.0', '1234567890abcdef1234567890abcdef') version('2.0', '234567890abcdef1234567890abcdef1') + version('2.1', '34567890abcdef1234567890abcdef12') + version('2.2', '4567890abcdef1234567890abcdef123') - provides('stuff') + provides('stuff', when='@1.0:') def install(self, spec, prefix): pass diff --git a/var/spack/repos/builtin.mock/packages/othervirtual/package.py b/var/spack/repos/builtin.mock/packages/othervirtual/package.py new file mode 100644 index 0000000000..83bc07df98 --- /dev/null +++ b/var/spack/repos/builtin.mock/packages/othervirtual/package.py @@ -0,0 +1,37 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Othervirtual(Package): + homepage = "http://somewhere.com" + url = "http://somewhere.com/stuff-1.0.tar.gz" + + version('1.0', '67890abcdef1234567890abcdef12345') + + provides('stuff') + + def install(self, spec, prefix): + pass -- cgit v1.2.3-70-g09d2 From 6464d6682cf5e3e593346ff5cd690af4e10123f1 Mon Sep 17 00:00:00 2001 From: Joseph Ciurej Date: Fri, 21 Oct 2016 14:13:56 -0700 Subject: Update Package : Qt (Add 'WebKit' Support) (#1455) * Added the '+webkit' variant to the 'qt' package. * Made 'qmake' an available executable to 'qt' depdendents. --- var/spack/repos/builtin/packages/qt/package.py | 72 +++++++++++++++----------- 1 file changed, 43 insertions(+), 29 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/qt/package.py b/var/spack/repos/builtin/packages/qt/package.py index f04f05ec89..6447d7d6d4 100644 --- a/var/spack/repos/builtin/packages/qt/package.py +++ b/var/spack/repos/builtin/packages/qt/package.py @@ -6,7 +6,7 @@ # Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. # LLNL-CODE-647188 # -# For details, see https://github.com/llnl/spack # NOQA: ignore=E501 +# For details, see https://github.com/llnl/spack # Please also see the LICENSE file for our notice and the LGPL. # # This program is free software; you can redistribute it and/or modify @@ -29,9 +29,9 @@ import sys class Qt(Package): """Qt is a comprehensive cross-platform C++ application framework.""" - homepage = 'http://qt.io' # NOQA: ignore=E501 - url = 'http://download.qt.io/archive/qt/5.7/5.7.0/single/qt-everywhere-opensource-src-5.7.0.tar.gz' # NOQA: ignore=E501 - list_url = 'http://download.qt.io/archive/qt/' # NOQA: ignore=E501 + homepage = 'http://qt.io' + url = 'http://download.qt.io/archive/qt/5.7/5.7.0/single/qt-everywhere-opensource-src-5.7.0.tar.gz' + list_url = 'http://download.qt.io/archive/qt/' list_depth = 4 version('5.7.0', '9a46cce61fc64c20c3ac0a0e0fa41b42') @@ -48,12 +48,13 @@ class Qt(Package): variant('krellpatch', default=False, description="Build with openspeedshop based patch.") variant('mesa', default=False, description="Depend on mesa.") variant('gtk', default=False, description="Build with gtkplus.") + variant('webkit', default=False, description="Build the Webkit extension") variant('examples', default=False, description="Build examples.") variant('dbus', default=False, description="Build with D-Bus support.") patch('qt3krell.patch', when='@3.3.8b+krellpatch') - # https://github.com/xboxdrv/xboxdrv/issues/188 # NOQA: ignore=E501 + # https://github.com/xboxdrv/xboxdrv/issues/188 patch('btn_trigger_happy.patch', when='@5.7.0:') patch('qt4-corewlan-new-osx.patch', when='@4') @@ -62,7 +63,7 @@ class Qt(Package): # Use system openssl for security. depends_on("openssl") - + depends_on("glib") depends_on("gtkplus", when='+gtk') depends_on("libxml2") depends_on("zlib") @@ -72,18 +73,24 @@ class Qt(Package): depends_on("libpng", when='@4:') depends_on("libmng") depends_on("jpeg") - - # Webkit - # depends_on("gperf") - # depends_on("flex", type='build') - # depends_on("bison", type='build') - # depends_on("ruby", type='build') depends_on("icu4c") # OpenGL hardware acceleration depends_on("mesa", when='@4:+mesa') depends_on("libxcb", when=sys.platform != 'darwin') + # Webkit + depends_on("flex", when='+webkit', type='build') + depends_on("bison", when='+webkit', type='build') + depends_on("gperf", when='+webkit') + depends_on("fontconfig", when='+webkit') + + # Multimedia + # depends_on("gstreamer", when='+multimedia') + # depends_on("pulse", when='+multimedia') + # depends_on("flac", when='+multimedia') + # depends_on("ogg", when='+multimedia') + def url_for_version(self, version): # URL keeps getting more complicated with every release url = self.list_url @@ -115,12 +122,15 @@ class Qt(Package): return url - def setup_environment(self, spack_env, env): - env.set('QTDIR', self.prefix) + def setup_environment(self, spack_env, run_env): + run_env.set('QTDIR', self.prefix) def setup_dependent_environment(self, spack_env, run_env, dspec): spack_env.set('QTDIR', self.prefix) + def setup_dependent_package(self, module, ext_spec): + module.qmake = Executable(join_path(self.spec.prefix.bin, 'qmake')) + def patch(self): if self.spec.satisfies('@4'): # Fix qmake compilers in the default mkspec @@ -130,7 +140,7 @@ class Qt(Package): 'mkspecs/common/g++-base.conf') # Necessary to build with GCC 6 and other modern compilers - # http://stackoverflow.com/questions/10354371/ # NOQA: ignore=E501 + # http://stackoverflow.com/questions/10354371/ filter_file('(^QMAKE_CXXFLAGS .*)', r'\1 -std=gnu++98', 'mkspecs/common/gcc-base.conf') @@ -211,7 +221,7 @@ class Qt(Package): # Don't disable all the database drivers, but should # really get them into spack at some point. - @when('@3') # NOQA: ignore=F811 + @when('@3') def configure(self): # A user reported that this was necessary to link Qt3 on ubuntu os.environ['LD_LIBRARY_PATH'] = os.getcwd() + '/lib' @@ -222,36 +232,40 @@ class Qt(Package): '-release', '-fast') - @when('@4') # NOQA: ignore=F811 + @when('@4') def configure(self): configure('-fast', - '-no-webkit', - '{0}-gtkstyle'.format('' if '+gtk' in self.spec else '-no'), + '-{0}gtkstyle'.format('' if '+gtk' in self.spec else 'no-'), + '-{0}webkit'.format('' if '+webkit' in self.spec else 'no-'), '-arch', str(self.spec.architecture.target), *self.common_config_args) - @when('@5.0:5.6') # NOQA: ignore=F811 + @when('@5.0:5.6') def configure(self): + webkit_args = [] if '+webkit' in self.spec else ['-skip', 'qtwebkit'] configure('-no-eglfs', '-no-directfb', - '{0}-gtkstyle'.format('' if '+gtk' in self.spec else '-no'), - '-skip', 'qtwebkit', - *self.common_config_args) + '-{0}gtkstyle'.format('' if '+gtk' in self.spec else 'no-'), + *(webkit_args + self.common_config_args)) - @when('@5.7:') # NOQA: ignore=F811 + @when('@5.7:') def configure(self): - args = self.common_config_args + config_args = self.common_config_args if not sys.platform == 'darwin': - args.extend([ + config_args.extend([ '-qt-xcb', ]) + if '~webkit' in self.spec: + config_args.extend([ + '-skip', 'webengine', + ]) + configure('-no-eglfs', '-no-directfb', - '{0}-gtk'.format('' if '+gtk' in self.spec else '-no'), - '-skip', 'webengine', - *args) + '-{0}gtk'.format('' if '+gtk' in self.spec else 'no-'), + *config_args) def install(self, spec, prefix): self.configure() -- cgit v1.2.3-70-g09d2 From cfbacdb41ebf905e846240050d3090ce05514019 Mon Sep 17 00:00:00 2001 From: George Hartzell Date: Fri, 21 Oct 2016 16:57:42 -0700 Subject: Updated the texlive digest value (#2073) The texlive tarball, install-tl-unx.tar.gz is unversioned and changes periodically. When it does, the digest needs to change too. This does that. --- var/spack/repos/builtin/packages/texlive/package.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/texlive/package.py b/var/spack/repos/builtin/packages/texlive/package.py index 9b947787d2..c9c677e2b1 100644 --- a/var/spack/repos/builtin/packages/texlive/package.py +++ b/var/spack/repos/builtin/packages/texlive/package.py @@ -32,7 +32,7 @@ class Texlive(Package): homepage = "http://www.tug.org/texlive" - version('live', 'e671eea7f142c438959493cc42a2a59b', + version('live', '8402774984c67fed4a18b7f6491243a6', url="http://mirror.ctan.org/systems/texlive/tlnet/install-tl-unx.tar.gz") # There does not seem to be a complete list of schemes. -- cgit v1.2.3-70-g09d2 From 7565f9dcdb90ebe4c50d835f6ca9ab195dacdac3 Mon Sep 17 00:00:00 2001 From: Jean-Paul Pelteret Date: Sat, 22 Oct 2016 23:28:59 +0200 Subject: Add new package "gource" and dependencies "glew, sdl, sdl-image". (#2084) --- var/spack/repos/builtin/packages/glew/package.py | 51 ++++++++++++++++++ var/spack/repos/builtin/packages/gource/package.py | 63 ++++++++++++++++++++++ var/spack/repos/builtin/packages/sdl2/package.py | 45 ++++++++++++++++ .../repos/builtin/packages/sdl2_image/package.py | 43 +++++++++++++++ 4 files changed, 202 insertions(+) create mode 100644 var/spack/repos/builtin/packages/glew/package.py create mode 100644 var/spack/repos/builtin/packages/gource/package.py create mode 100644 var/spack/repos/builtin/packages/sdl2/package.py create mode 100644 var/spack/repos/builtin/packages/sdl2_image/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/glew/package.py b/var/spack/repos/builtin/packages/glew/package.py new file mode 100644 index 0000000000..5df7c8642f --- /dev/null +++ b/var/spack/repos/builtin/packages/glew/package.py @@ -0,0 +1,51 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Glew(Package): + """The OpenGL Extension Wrangler Library.""" + + homepage = "http://glew.sourceforge.net/" + url = "https://sourceforge.net/projects/glew/files/glew/2.0.0/glew-2.0.0.tgz/download" + + version('2.0.0', '2a2cd7c98f13854d2fcddae0d2b20411') + + depends_on("cmake", type='build') + + def install(self, spec, prefix): + options = [] + options.extend(std_cmake_args) + + with working_dir('build'): + cmake('./cmake/', *options) + + # https://github.com/Homebrew/legacy-homebrew/issues/22025 + # Note: This file is generated only after cmake is run + filter_file(r'Requires: glu', + (''), '../glew.pc') + + make() + make("install") diff --git a/var/spack/repos/builtin/packages/gource/package.py b/var/spack/repos/builtin/packages/gource/package.py new file mode 100644 index 0000000000..d8ae8b6506 --- /dev/null +++ b/var/spack/repos/builtin/packages/gource/package.py @@ -0,0 +1,63 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Gource(Package): + """Software version control visualization.""" + + homepage = "http://gource.io" + url = "https://github.com/acaudwell/Gource/releases/download/gource-0.44/gource-0.44.tar.gz" + + version('0.44', '79cda1bfaad16027d59cce55455bfab88b57c69d') + + depends_on('automake', type='build') + depends_on('autoconf', type='build') + depends_on('libtool', type='build') + depends_on('glm', type='build') + depends_on('pkg-config', type='build') + + depends_on('freetype@2.0:') + depends_on('pcre') + depends_on('boost@1.46:+filesystem+system') + depends_on('glew') + depends_on('jpeg') + depends_on('libpng') + depends_on('pcre') + depends_on('sdl2') + depends_on('sdl2_image') + + def install(self, spec, prefix): + make_args = ['--prefix=%s' % prefix, + '--disable-dependency-tracking', + '--without-x', + '--with-boost=%s' % spec['boost'].prefix] + + autoreconf('-i') + configure(*make_args) + make() + + make("install", + parallel=False) diff --git a/var/spack/repos/builtin/packages/sdl2/package.py b/var/spack/repos/builtin/packages/sdl2/package.py new file mode 100644 index 0000000000..98f8861fed --- /dev/null +++ b/var/spack/repos/builtin/packages/sdl2/package.py @@ -0,0 +1,45 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Sdl2(Package): + """Simple DirectMedia Layer is a cross-platform development library designed + to provide low level access to audio, keyboard, mouse, joystick, and + graphics hardware via OpenGL and Direct3D.""" + + homepage = "https://wiki.libsdl.org/FrontPage" + url = "https://libsdl.org/release/SDL2-2.0.5.tar.gz" + + version('2.0.5', 'd4055424d556b4a908aa76fad63abd3c') + + depends_on('cmake', type='build') + + def install(self, spec, prefix): + with working_dir('spack-build', create=True): + cmake('..', *std_cmake_args) + + make() + make('install') diff --git a/var/spack/repos/builtin/packages/sdl2_image/package.py b/var/spack/repos/builtin/packages/sdl2_image/package.py new file mode 100644 index 0000000000..5df207ac55 --- /dev/null +++ b/var/spack/repos/builtin/packages/sdl2_image/package.py @@ -0,0 +1,43 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Sdl2Image(Package): + """SDL is designed to provide the bare bones of creating a graphical + program. """ + + homepage = "http://sdl.beuc.net/sdl.wiki/SDL_image" + url = "https://www.libsdl.org/projects/SDL_image/release/SDL2_image-2.0.1.tar.gz" + + version('2.0.1', 'd94b94555ba022fa249a53a021dc3606') + + depends_on('sdl2') + + def install(self, spec, prefix): + configure('--prefix={0}'.format(prefix)) + + make() + make('install') -- cgit v1.2.3-70-g09d2 From 9f3a46c6c1ec62f5a332c7bc3f38b650a0732e3f Mon Sep 17 00:00:00 2001 From: Joseph Ciurej Date: Sat, 22 Oct 2016 15:14:29 -0700 Subject: Add Package : OpenSceneGraph (#2075) * Created the initial version of the 'OpenSceneGraph' package. * Added 'zlib' as a dependency and linked it during the build step. * Fixed a few minor PEP8 style violations in the 'OpenSceneGraph' package. * Added cmake as a build dependency and improved the build procedure. * Made a few important argument updates to improve package compatibility. * Fixed up a few remaining style issues in the 'openscenegraph' package. * Added a description for the 'openscenegraph' package. * Fixed a bug that was causing some 'openscenegraph@3.2.3%gcc' installs to fail. * Fixed a number of small issues with the 'openscenegraph' package. * Removed a number of superfluous flags from the 'openscenegraph' install. --- .../builtin/packages/openscenegraph/package.py | 77 ++++++++++++++++++++++ 1 file changed, 77 insertions(+) create mode 100644 var/spack/repos/builtin/packages/openscenegraph/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/openscenegraph/package.py b/var/spack/repos/builtin/packages/openscenegraph/package.py new file mode 100644 index 0000000000..565941ff0e --- /dev/null +++ b/var/spack/repos/builtin/packages/openscenegraph/package.py @@ -0,0 +1,77 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * + + +class Openscenegraph(Package): + """OpenSceneGraph is an open source, high performance 3D graphics toolkit + that's used in a variety of visual simulation applications.""" + + homepage = "http://www.openscenegraph.org" + url = "http://trac.openscenegraph.org/downloads/developer_releases/OpenSceneGraph-3.2.3.zip" + + version('3.2.3', '02ffdad7744c747d8fad0d7babb58427') + version('3.1.5', '1c90b851b109849c985006486ef59822') + + variant('debug', default=False, description='Builds a debug version of the library') + variant('shared', default=True, description='Builds a shared version of the library') + + depends_on('cmake@2.8.7:', type='build') + depends_on('qt@4:') + depends_on('zlib') + + def install(self, spec, prefix): + build_type = 'Debug' if '+debug' in spec else 'Release' + shared_status = 'ON' if '+shared' in spec else 'OFF' + + cmake_args = std_cmake_args[:] + cmake_args.extend([ + '-DCMAKE_BUILD_TYPE={0}'.format(build_type), + '-DDYNAMIC_OPENSCENEGRAPH={0}'.format(shared_status), + '-DDYNAMIC_OPENTHREADS={0}'.format(shared_status), + ]) + + # NOTE: This is necessary in order to allow OpenSceneGraph to compile + # despite containing a number of implicit bool to int conversions. + if spec.satisfies('%gcc'): + cmake_args.extend([ + '-DCMAKE_C_FLAGS=-fpermissive', + '-DCMAKE_CXX_FLAGS=-fpermissive', + ]) + + with working_dir('spack-build', create=True): + cmake( + '..', + '-DZLIB_INCLUDE_DIR={0}'.format(spec['zlib'].prefix.include), + '-DZLIB_LIBRARY={0}/libz.{1}'.format(spec['zlib'].prefix.lib, + dso_suffix), + '-DBUILD_OSG_APPLICATIONS=OFF', + '-DOSG_NOTIFY_DISABLED=ON', + '-DLIB_POSTFIX=', + *cmake_args + ) + make() + make('install') -- cgit v1.2.3-70-g09d2 From 9d3d49221442e102b59c3b273aecd8c95d6d0edf Mon Sep 17 00:00:00 2001 From: Barry Smith Date: Sat, 22 Oct 2016 17:57:44 -0500 Subject: mumps: Add support for Intel compiler and insure both lapack and blas… (#2076) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * mumps: Add support for Intel compiler and insure both lapack and blas libraries are passed to the examples Likely it was not discoverged before that the examples require both lapack and blas libraries because it was tested with Openblas which is one large library containing everything. Funded-by: IDEAS Project: IDEAS/xSDK Time: .3 hours * flake8 fix. --- var/spack/repos/builtin/packages/mumps/package.py | 14 +++++++++++--- 1 file changed, 11 insertions(+), 3 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/mumps/package.py b/var/spack/repos/builtin/packages/mumps/package.py index 7bc113472b..fcb6549d29 100644 --- a/var/spack/repos/builtin/packages/mumps/package.py +++ b/var/spack/repos/builtin/packages/mumps/package.py @@ -64,6 +64,7 @@ class Mumps(Package): depends_on('metis@5:', when='+metis') depends_on('parmetis', when="+parmetis") depends_on('blas') + depends_on('lapack') depends_on('scalapack', when='+mpi') depends_on('mpi', when='+mpi') @@ -78,8 +79,9 @@ class Mumps(Package): raise RuntimeError( 'You cannot use the variants parmetis or ptscotch without mpi') - blas = self.spec['blas'].blas_libs - makefile_conf = ["LIBBLAS = %s" % blas.ld_flags] + lapack_blas = (self.spec['lapack'].lapack_libs + + self.spec['blas'].blas_libs) + makefile_conf = ["LIBBLAS = %s" % lapack_blas.joined()] orderings = ['-Dpord'] @@ -154,7 +156,13 @@ class Mumps(Package): # TODO: change the value to the correct one according to the # compiler possible values are -DAdd_, -DAdd__ and/or -DUPPER - makefile_conf.append("CDEFS = -DAdd_") + if self.compiler.name == 'intel': + # Intel Fortran compiler provides the main() function so + # C examples linked with the Fortran compiler require a + # hack defined by _DMAIN_COMP (see examples/c_example.c) + makefile_conf.append("CDEFS = -DAdd_ -DMAIN_COMP") + else: + makefile_conf.append("CDEFS = -DAdd_") if '+shared' in self.spec: if sys.platform == 'darwin': -- cgit v1.2.3-70-g09d2