<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">hi andy, <div><br></div><div>we know about the problem with 3.2.2 (or, we now know about it, having lost quite a bit of time yesterday before we figured this out).</div><div><br></div><div>here's the CONFIG file</div><div><br></div><div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;"># MOLPRO CONFIG generated at Thu Jun 10 10:20:01 EDT 2010, for host <a href="http://mha-macpro3.umd.edu">mha-macpro3.umd.edu</a></span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;"><br></span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">CONFIGURE_OPTIONS="-mpp" "-mppbase" "/usr/local/mpich2-1.2.1p1_nemesis/include" "-i8" "-mpp" "-mppbase" "/usr/local/mpich2-1.2.1p1_nemesis/include" "-i8" "-gforker" "-var" "INSTBIN=/opt/molpro2009.1/bin"</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;"><br></span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">AR=ar</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">ARCHNAME=Darwin/x86_64</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">ARFLAGS=-rS</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">AWK=awk</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">BIBTEX=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">BLASLIB=-L/Library/Frameworks/Intel_MKL.framework/Libraries/em64t -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">BUILD=p</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">CAT=cat</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">CC=/usr/bin/gcc</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">CCVERSION=4.2.1</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">CC_FRONT=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">CDEBUG=-g</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">CDEFINE=-D</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">CFLAGS=-m64 -DMOLPROC_PAR -DINT64 -DZLIB</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">CLEARSPEEDLIB=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">CMPPINCLUDE=/usr/local/mpich2-1.2.1p1_nemesis/include</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">COPT=-O3</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">COPT0=-O0</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">COPT1=-O1</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">COPT2=-O2</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">COPT3=-O3</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">CP=cp -p</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">CPROFILE=-p</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">CSCN=cscn</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">CSFLAGS=-O3 -I. --dynamic</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">C_OPT0=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">C_OPT1=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">C_OPT2=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">C_OPT3=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">DOXYGEN=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">ECHO=/bin/echo</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">EXPORT=export</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">F90FLAGS=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">FC=/opt/intel/Compiler/11.1/088/bin/intel64/ifort</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">FCVERSION=11.1.088</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">FDEBUG=-g</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">FDEFINE=-D</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">FFLAGS=-i8 -r8 -pc64 -auto -Vaxlib</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">FOPT=-O3</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">FOPT0=-O0</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">FOPT1=-O1</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">FOPT2=-O2</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">FOPT3=-O3</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">FPP=-fpp</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">FPROFILE=-p</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">FSTATIC=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">FTCFLAGS=molpro unix unix-i8 Darwin lapack sf eaf mpi-io mpi2 mpp blas1 blas2 blas3</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">F_OPT0=explicit_util.f</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">F_OPT1=koopro4.F rmp2_f12_drv2.f90</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">F_OPT2=integrals.f90 basis_integral_shells.f geminal.f</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">F_OPT3=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">GROUPPOS=4</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">HDF5=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">HOSTFILE_FORMAT=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">INSTBIN=/opt/molpro2009.1/bin</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">INSTHTML=/Users/mha/public_html/molpro/molpro2009.1</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">INSTLIB=/usr/local/lib/molprop_2009_1_Darwin_x86_64_i8</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">INTEGER=8</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">LAPACKLIB=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">LATEX2HTML=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">LAUNCHER=/usr/local/mpich2-1.2.1p1_nemesis/bin/mpiexec -np %n %x</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">LD_ENV=/Library/Frameworks/Intel_MKL.framework/Libraries/em64t</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">LD_ENVNAME=DYLD_LIBRARY_PATH</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">LIBRARY_SUFFIX=a</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">LIBS=-lstdc++ -lz</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">LIBS_FRONT=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">LINKOPT=-Wl,-framework,CoreFoundation -Wl,-framework,IOKit</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">LINKOPT_FRONT=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">LN=ln -s</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">LSFULL=ls -l</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MACROS=MOLPRO MOLPRO_ifort MPI2 _I8_ LAPACK_INT=8 _MOLCAS_MPP_</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MAKEDEPEND_OPTIONS=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MAKEINDEX=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MAPLE=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MKDIR=mkdir -p</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MODULE_FLAG=-I</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MODULE_SUFFIX=mod</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MOLPRO_CACHE=12288</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MOLPRO_FLOPDGM=0386</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MOLPRO_FLOPDGV=5432</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MOLPRO_FLOPMXM=5247</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MOLPRO_FLOPMXV=2369</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MOLPRO_MINDGC=12</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MOLPRO_MINDGL=3</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MOLPRO_MINDGM=16</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MOLPRO_MINDGR=1</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MOLPRO_MINDGV=12</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MOLPRO_MXMBLK=64</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MOLPRO_MXMBLN=64</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MOLPRO_SHAREDLIB=0</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MOLPRO_UNROLL=2</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MPILIB=-pc 64 -auto -I/usr/local/mpich2-1.2.1p1_nemesis/include -L/usr/local/mpich2-1.2.1p1_nemesis/lib -L/usr/local/mpich2-1.2.1p1_nemesis/lib -lpmpich -lmpich -lopa -lpthread</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MPPLIB=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">OBJECT_SUFFIX=o</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">OWNERPOS=3</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">PAPER=a4paper</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">PARSE=parse-Darwin-x86_64-i8.o</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">PATCHER=patcher.exe</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">PDFLATEX=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">PNAME=molprop_2009_1_Darwin_x86_64_i8</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">PTSIZE=11</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">RANLIB=ranlib -c</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">RM=rm -rf</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">SHAREDLIBFLAGS=</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">SHAREDLIBSUFFIX=dylib</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">SHELL=/bin/sh</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">STRIP=echo WARNING, strip not used; true</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">TAR=tar -cf</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">UNTAR=tar -xf</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">VERSION=2009.1</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">XSD=/usr/bin/xmllint --noout --schema</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">XSLT=/usr/bin/xsltproc</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">YACC=bison -b y</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;"><br></span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">.SUFFIXES:</span></font></div><div><font class="Apple-style-span" face="Monaco" size="1"><span class="Apple-style-span" style="font-size: 9px;">MAKEFLAGS+=-r</span></font></div><div><br></div><div><div>On Jun 10, 2010, at 2:57 PM, Andy May wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Millard,<br><br>I have tested Molpro 2009.1 PL 33 within the past week on a system which<br>matches all of the details you mention, and there were no problems.<br>Could you send the CONFIG file associated with the build so I can see if<br>there are any subtle differences?<br><br>Can I check which version of xcode you are using? ifort 11.1 is not<br>compatible with xcode 3.2.2, see:<br><br><a href="http://software.intel.com/en-us/articles/intel-fortran-for-mac-os-x-incompatible-with-xcode-322/">http://software.intel.com/en-us/articles/intel-fortran-for-mac-os-x-incompatible-with-xcode-322/</a><br>http://software.intel.com/en-us/articles/performance-tools-for-software-developers-compatibility-of-intel-compiler-for-mac-os-x-and-xcode/<br><br>for details (there is a note at http://www.molpro.net/supported/).<br><br>Best wishes,<br><br>Andy<br><br>On 10/06/10 19:27, millard alexander wrote:<br><blockquote type="cite">we've run into a slight problem. we've just installed molpro2009.1<br></blockquote><blockquote type="cite">(FCVERSION : 11.1.088) , patch level 33 on a mac-pro under osx 10.6.3<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">all tests work fine except for the following jobs<br></blockquote><blockquote type="cite">Cs_DKH10 Cs_DKH3 Cs_DKH8<br></blockquote><blockquote type="cite">Cs_DKH2 Cs_DKH4 Cs_nr<br></blockquote><blockquote type="cite">Cs_DKH2_standard Cs_DKH7 coreocc<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">the errors in these jobs are all the same:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> Guess basis ORBITAL not found. No density guess!<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">this originates from the command: HF,guess_basis=ORBITAL or<br></blockquote><blockquote type="cite">RHF,guess_basis=ORBITAL<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">if we eliminate the "guess_basis=ORBITAL" part of the command, then the<br></blockquote><blockquote type="cite">jobs run without error and give the same answers are the result of a<br></blockquote><blockquote type="cite">previous test, which we did with an older version of molpro2009.1 (patch<br></blockquote><blockquote type="cite">level 0) compiled with an older version of ifort ( FCVERSION : 11.0.064)<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">suggestions or comments?<br></blockquote><blockquote type="cite">---<br></blockquote><blockquote type="cite">millard alexander, distinguished university professor<br></blockquote><blockquote type="cite">department of chemistry and biochemistry <br></blockquote><blockquote type="cite"> institute for physical science and technology<br></blockquote><blockquote type="cite">university of maryland, college park, maryland, 20742-2021, usa<br></blockquote><blockquote type="cite">tel: +1.301.405.1823 fax: +1.301.314.9121<br></blockquote><blockquote type="cite">website: www2.chem.umd.edu/groups/alexander<br></blockquote><blockquote type="cite"><http://www2.chem.umd.edu/groups/alexander/index.html><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">_______________________________________________<br></blockquote><blockquote type="cite">Molpro-user mailing list<br></blockquote><blockquote type="cite">Molpro-user@molpro.net<br></blockquote><blockquote type="cite">http://www.molpro.net/mailman/listinfo/molpro-user<br></blockquote>_______________________________________________<br>Molpro-user mailing list<br>Molpro-user@molpro.net<br>http://www.molpro.net/mailman/listinfo/molpro-user<br></div></blockquote></div><br></div></body></html>