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<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US">Dear all, <o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span
style="mso-ansi-language:EN-US" lang="EN-US">I am trying to
estimate the DKH-SR correction
for a series of Cs-containing species such as for example
CsOH. I used the
cc-pVTZ-DK basis sets for H and O atoms while I used the ECP
and basis sets
ECP46MDF from <st1:city w:st="on"><st1:place w:st="on">Stuttgart</st1:place></st1:city>’s
group
for the Cesium atom. The calculation stops with the following
message “ECP
option not compatible with Douglas-Kroll! To override use the
EXPERT keyword”. I
would be grateful if someone has any hint or advice how to
solve this issue. Below
the output file I used with Molpro 2010.1<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span
style="mso-ansi-language:EN-US" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span
style="mso-ansi-language:EN-US" lang="EN-US">Sincerely,<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span
style="mso-ansi-language:EN-US" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span
style="mso-ansi-language:EN-US" lang="EN-US">Florent Louis<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US">***,CsOH
CCSD(T)/cc-pVTZ-DK//MP2/cc-pVTZ<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span><o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span></span>basis={<o:p></o:p></p>
<p class="MsoNormal"><span style="mso-spacerun:yes"> </span>ECP,Cs,ECP46MDF<o:p></o:p></p>
<p class="MsoNormal"><span style="mso-spacerun:yes"> </span>Cs=ECP46MDF<o:p></o:p></p>
<p class="MsoNormal"><span style="mso-spacerun:yes"> </span><span
style="mso-ansi-language:PT-BR" lang="PT-BR">O=VTZ-DK;<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR"
lang="PT-BR"><span style="mso-spacerun:yes"> </span>H=VTZ-DK;<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR"
lang="PT-BR"><span style="mso-spacerun:yes"> </span>}<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR"
lang="PT-BR"><span style="mso-spacerun:yes"> </span><o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR"
lang="PT-BR"><span style="mso-spacerun:yes"> </span>gthresh,energy=1.d-8<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR"
lang="PT-BR"><span style="mso-spacerun:yes"> </span>spin=0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR"
lang="PT-BR"><span style="mso-spacerun:yes"> </span>geomtyp=xyz<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR"
lang="PT-BR"><span style="mso-spacerun:yes"> </span>symmetry,nosym<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR"
lang="PT-BR"><span style="mso-spacerun:yes"> </span>angstrom<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR"
lang="PT-BR"><span style="mso-spacerun:yes"> </span>geometry={<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR"
lang="PT-BR"><span style="mso-spacerun:yes"> </span>3<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR"
lang="PT-BR"><span style="mso-spacerun:yes"> </span>CsOH<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR"
lang="PT-BR"><span style="mso-spacerun:yes"> </span>Cs<span
style="mso-spacerun:yes">
</span>0.0000000000<span style="mso-spacerun:yes">
</span>0.0000000000<span style="mso-spacerun:yes"> </span>0.0142654979<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR"
lang="PT-BR"><span style="mso-spacerun:yes"> </span>O<span
style="mso-spacerun:yes">
</span>0.0000000000<span style="mso-spacerun:yes">
</span>0.0000000000<span style="mso-spacerun:yes"> </span>2.3874237466<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR"
lang="PT-BR"><span style="mso-spacerun:yes"> </span>H<span
style="mso-spacerun:yes">
</span>0.0000000000<span style="mso-spacerun:yes">
</span>0.0000000000<span style="mso-spacerun:yes"> </span>3.3483107554<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR"
lang="PT-BR"><span style="mso-spacerun:yes"> </span>}<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR"
lang="PT-BR"><span style="mso-spacerun:yes"> </span><o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR"
lang="PT-BR"><span style="mso-spacerun:yes"> </span>set,DKROLL=1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR"
lang="PT-BR"><span style="mso-spacerun:yes"> </span>hf;accu,14<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR"
lang="PT-BR"><span style="mso-spacerun:yes"> </span>{uccsd(t)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR"
lang="PT-BR"><span style="mso-spacerun:yes"> </span></span><span
style="mso-ansi-language:
EN-US" lang="EN-US">core,1}<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span><o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>put,molden,csoh_core1.molden;<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>punch,csoh_core1.pun<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>---<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Variables
initialized (660), CPU time= 0.01
sec<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Commands<span
style="mso-spacerun:yes">
</span>initialized (462), CPU time= 0.00 sec, 486 directives.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Default
parameters read. Elapsed time=18.24
sec<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Checking
input...<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Passed<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US">1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes">
</span>***<span style="mso-spacerun:yes"> </span>PROGRAM
SYSTEM MOLPRO<span style="mso-spacerun:yes"> </span>***<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes">
</span>Copyright, University
College Cardiff Consultants Limited, 2008<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes">
</span>Version
2010.1 linked 15 Sep 2011 12:01:52<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>**********************************************************************************************************************************<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>LABEL *<span
style="mso-spacerun:yes">
</span>CsOH CCSD(T)/cc-pVTZ-DK//MP2/cc-pVTZ<span
style="mso-spacerun:yes">
</span><o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>SETTING
BASIS<span style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes">
</span>USERDEF,CS=ECP46MDF,O=VTZ-DK,H=VTZ-DK<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>THRESHOLDS:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>ZERO<span
style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>1.00D-12<span
style="mso-spacerun:yes"> </span>ONEINT<span
style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>1.00D-12<span
style="mso-spacerun:yes"> </span>TWOINT<span
style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>1.00D-11<span
style="mso-spacerun:yes"> </span>PREFAC<span
style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>1.00D-14<span
style="mso-spacerun:yes"> </span>LOCALI<span
style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>1.00D-09<span
style="mso-spacerun:yes"> </span>EORDER<span
style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>1.00D-04<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>ENERGY<span
style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>1.00D-08<span
style="mso-spacerun:yes"> </span>ETEST<span
style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>0.00D+00<span
style="mso-spacerun:yes"> </span>EDENS<span
style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>0.00D+00<span
style="mso-spacerun:yes"> </span>THRDEDEF=<span
style="mso-spacerun:yes">
</span>1.00D-06<span style="mso-spacerun:yes"> </span>GRADIENT=<span
style="mso-spacerun:yes"> </span>1.00D-02<span
style="mso-spacerun:yes">
</span>STEP<span style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes"> </span>1.00D-03<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>ORBITAL =<span
style="mso-spacerun:yes">
</span>1.00D-05<span style="mso-spacerun:yes"> </span>CIVEC<span
style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes">
</span>1.00D-05<span style="mso-spacerun:yes"> </span>COEFF<span
style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes">
</span>1.00D-04<span style="mso-spacerun:yes"> </span>PRINTCI
=<span style="mso-spacerun:yes"> </span>5.00D-02<span
style="mso-spacerun:yes">
</span>PUNCHCI =<span style="mso-spacerun:yes"> </span>9.90D+01<span
style="mso-spacerun:yes"> </span>OPTGRAD =<span
style="mso-spacerun:yes">
</span>3.00D-04<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>OPTENERG=<span
style="mso-spacerun:yes">
</span>1.00D-06<span style="mso-spacerun:yes"> </span>OPTSTEP
=<span style="mso-spacerun:yes"> </span>3.00D-04<span
style="mso-spacerun:yes">
</span>THRGRAD =<span style="mso-spacerun:yes"> </span>1.00D-10<span
style="mso-spacerun:yes"> </span>COMPRESS=<span
style="mso-spacerun:yes">
</span>1.00D-11<span style="mso-spacerun:yes"> </span>VARMIN<span
style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes">
</span>1.00D-07<span style="mso-spacerun:yes"> </span>VARMAX<span
style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes">
</span>1.00D-03<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>THRDOUB =<span
style="mso-spacerun:yes">
</span>0.00D+00<span style="mso-spacerun:yes"> </span>THRDIV<span
style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes">
</span>1.00D-05<span style="mso-spacerun:yes"> </span>THRRED<span
style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes">
</span>1.00D-07<span style="mso-spacerun:yes"> </span>THRPSP<span
style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes">
</span>1.00D+00<span style="mso-spacerun:yes"> </span>THRDC<span
style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes">
</span>1.00D-10<span style="mso-spacerun:yes"> </span>THRCS<span
style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes">
</span>1.00D-10<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>THRNRM <span
style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes">
</span>1.00D-08<span style="mso-spacerun:yes"> </span>THREQ<span
style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes">
</span>0.00D+00<span style="mso-spacerun:yes"> </span>THRDE<span
style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes">
</span>1.00D+00<span style="mso-spacerun:yes"> </span>THRREF<span
style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes">
</span>1.00D-05<span style="mso-spacerun:yes"> </span>SPARFAC
=<span style="mso-spacerun:yes"> </span>1.00D+00<span
style="mso-spacerun:yes">
</span>THRDLP<span style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes"> </span>1.00D-07<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>THRDIA<span
style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>1.00D-10<span
style="mso-spacerun:yes"> </span>THRDLS<span
style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>1.00D-07<span
style="mso-spacerun:yes"> </span>THRGPS<span
style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>0.00D+00<span
style="mso-spacerun:yes"> </span>THRKEX<span
style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>0.00D+00<span
style="mso-spacerun:yes"> </span>THRDIS<span
style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>2.00D-01<span
style="mso-spacerun:yes"> </span>THRVAR<span
style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>1.00D-10<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>THRLOC<span
style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>1.00D-06<span
style="mso-spacerun:yes"> </span>THRGAP<span
style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>1.00D-06<span
style="mso-spacerun:yes"> </span>THRLOCT = -1.00D+00<span
style="mso-spacerun:yes"> </span>THRGAPT = -1.00D+00<span
style="mso-spacerun:yes"> </span>THRORB<span
style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>1.00D-06<span
style="mso-spacerun:yes"> </span>THRMLTP =<span
style="mso-spacerun:yes">
</span>0.00D+00<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>THRCPQCI=<span
style="mso-spacerun:yes">
</span>1.00D-10<span style="mso-spacerun:yes"> </span>KEXTA<span
style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes">
</span>0.00D+00<span style="mso-spacerun:yes"> </span>THRCOARS=<span
style="mso-spacerun:yes"> </span>0.00D+00<span
style="mso-spacerun:yes">
</span>SYMTOL<span style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes"> </span>1.00D-06<span
style="mso-spacerun:yes">
</span>GRADTOL =<span style="mso-spacerun:yes"> </span>1.00D-06<span
style="mso-spacerun:yes"> </span>THROVL<span
style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>1.00D-08<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>THRORTH =<span
style="mso-spacerun:yes">
</span>1.00D-08<span style="mso-spacerun:yes"> </span>GRID<span
style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes">
</span>1.00D-06<span style="mso-spacerun:yes"> </span>GRIDMAX
=<span style="mso-spacerun:yes"> </span>1.00D-03<span
style="mso-spacerun:yes">
</span>DTMAX<span style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes"> </span>0.00D+00<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>SETTING
SPIN<span style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes"> </span>0.00000000<span
style="mso-spacerun:yes"> </span><o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>SETTING
GEOMTYP<span style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes">
</span>XYZ<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>ZSYMEL=NOSYM<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>ZUNIT=ANG<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span><o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>SETTING
DKROLL<span style="mso-spacerun:yes"> </span>=<span
style="mso-spacerun:yes"> </span>1.00000000<span
style="mso-spacerun:yes"> </span><span
style="mso-spacerun:yes"> </span><o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Recomputing
integrals since basis changed<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Using
spherical harmonics<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Library
entry Cs<span style="mso-spacerun:yes"> </span>ECP ECP46MDF<span
style="mso-spacerun:yes"> </span>selected for
group<span style="mso-spacerun:yes"> </span>1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Library
entry CS<span style="mso-spacerun:yes"> </span>S ECP46MDF<span
style="mso-spacerun:yes"> </span>selected for
orbital group<span style="mso-spacerun:yes"> </span>1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Library
entry CS<span style="mso-spacerun:yes"> </span>P ECP46MDF<span
style="mso-spacerun:yes"> </span>selected for
orbital group<span style="mso-spacerun:yes"> </span>1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Library
entry CS<span style="mso-spacerun:yes"> </span>D ECP46MDF<span
style="mso-spacerun:yes"> </span>selected for
orbital group<span style="mso-spacerun:yes"> </span>1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Library
entry CS<span style="mso-spacerun:yes"> </span>F ECP46MDF<span
style="mso-spacerun:yes"> </span>selected for
orbital group<span style="mso-spacerun:yes"> </span>1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Library
entry CS<span style="mso-spacerun:yes"> </span>G ECP46MDF<span
style="mso-spacerun:yes"> </span>selected for
orbital group<span style="mso-spacerun:yes"> </span>1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Library
entry O<span style="mso-spacerun:yes"> </span>S
cc-pVTZ-DK<span style="mso-spacerun:yes"> </span>selected
for orbital group<span style="mso-spacerun:yes"> </span>2<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Library
entry O<span style="mso-spacerun:yes"> </span>P
cc-pVTZ-DK<span style="mso-spacerun:yes"> </span>selected
for orbital group<span style="mso-spacerun:yes"> </span>2<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Library
entry O<span style="mso-spacerun:yes"> </span>D
cc-pVTZ-DK<span style="mso-spacerun:yes"> </span>selected
for orbital group<span style="mso-spacerun:yes"> </span>2<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Library
entry O<span style="mso-spacerun:yes"> </span>F
cc-pVTZ-DK<span style="mso-spacerun:yes"> </span>selected
for orbital group<span style="mso-spacerun:yes"> </span>2<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Library
entry H<span style="mso-spacerun:yes"> </span>S
cc-pVTZ-DK<span style="mso-spacerun:yes"> </span>selected
for orbital group<span style="mso-spacerun:yes"> </span>3<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Library
entry H<span style="mso-spacerun:yes"> </span>P
cc-pVTZ-DK<span style="mso-spacerun:yes"> </span>selected
for orbital group<span style="mso-spacerun:yes"> </span>3<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Library
entry H<span style="mso-spacerun:yes"> </span>D
cc-pVTZ-DK<span style="mso-spacerun:yes"> </span>selected
for orbital group<span style="mso-spacerun:yes"> </span>3<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US">1PROGRAM *
SEWARD (Integral evaluation for generally contracted gaussian
basis sets)<span style="mso-spacerun:yes"> </span>Author:
Roland Lindh, 1990<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Geometry
written to block<span style="mso-spacerun:yes"> </span>1 of
record 700<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Point
group<span style="mso-spacerun:yes">
</span>C1<span style="mso-spacerun:yes"> </span><o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>ATOMIC
COORDINATES<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>NR<span
style="mso-spacerun:yes">
</span>ATOM<span style="mso-spacerun:yes"> </span>CHARGE<span
style="mso-spacerun:yes"> </span>X<span
style="mso-spacerun:yes"> </span>Y<span
style="mso-spacerun:yes"> </span>Z<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>1<span
style="mso-spacerun:yes">
</span>CS<span style="mso-spacerun:yes"> </span>9.00<span
style="mso-spacerun:yes"> </span>0.000000000<span
style="mso-spacerun:yes"> </span>0.000000000<span
style="mso-spacerun:yes"> </span>0.026957884<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>2<span
style="mso-spacerun:yes">
</span>O<span style="mso-spacerun:yes"> </span>8.00<span
style="mso-spacerun:yes"> </span>0.000000000<span
style="mso-spacerun:yes"> </span>0.000000000<span
style="mso-spacerun:yes"> </span>4.511577041<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>3<span
style="mso-spacerun:yes">
</span>H<span style="mso-spacerun:yes"> </span>1.00<span
style="mso-spacerun:yes"> </span>0.000000000<span
style="mso-spacerun:yes"> </span>0.000000000<span
style="mso-spacerun:yes"> </span>6.327390331<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Bond
lengths in Bohr (Angstrom)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>1-2<span
style="mso-spacerun:yes">
</span>4.484619157<span style="mso-spacerun:yes"> </span>1-3<span
style="mso-spacerun:yes"> </span>6.300432446<span
style="mso-spacerun:yes">
</span>2-3<span style="mso-spacerun:yes"> </span>1.815813290<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>(
2.373158249)<span style="mso-spacerun:yes"> </span>(
3.334045258)<span style="mso-spacerun:yes"> </span>(
0.960887009)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>Bond
angles<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>1-2-3<span
style="mso-spacerun:yes">
</span>179.99999829<span style="mso-spacerun:yes"> </span>1-3-2<span
style="mso-spacerun:yes"> </span>0.00000148<span
style="mso-spacerun:yes">
</span>2-1-3<span style="mso-spacerun:yes"> </span>0.00000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>NUCLEAR
CHARGE:<span style="mso-spacerun:yes"> </span>18<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>NUMBER OF
PRIMITIVE AOS:<span style="mso-spacerun:yes"> </span>199<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>NUMBER OF
SYMMETRY AOS:<span style="mso-spacerun:yes"> </span>167<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>NUMBER OF
CONTRACTIONS:<span style="mso-spacerun:yes"> </span>140<span
style="mso-spacerun:yes">
</span>( 140A<span style="mso-spacerun:yes"> </span>)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>NUMBER OF
CORE ORBITALS:<span style="mso-spacerun:yes"> </span>5<span
style="mso-spacerun:yes">
</span>(<span style="mso-spacerun:yes"> </span>5A<span
style="mso-spacerun:yes"> </span>)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>NUMBER OF
<st1:city w:st="on"><st1:place w:st="on">VALENCE</st1:place></st1:city>
ORBITALS:<span style="mso-spacerun:yes"> </span>6<span
style="mso-spacerun:yes">
</span>(<span style="mso-spacerun:yes"> </span>6A<span
style="mso-spacerun:yes"> </span>)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span></span>LX:
A<span style="mso-spacerun:yes"> </span>LY: A<span
style="mso-spacerun:yes"> </span>LZ: A<span
style="mso-spacerun:yes"> </span><o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="mso-spacerun:yes"> </span>NUCLEAR
REPULSION
ENERGY<span style="mso-spacerun:yes"> </span>21.88908769<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>One-electron
integrals computed with SEWARD<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>2nd-order
Douglas-Kroll-Hess method activated.
Optimal DKH parametrization is used.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>###############################################################################<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>###############################################################################<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>###<span
style="mso-spacerun:yes">
</span><span style="mso-spacerun:yes"> </span>###<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>###<span
style="mso-spacerun:yes">
</span>###<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"
lang="EN-US"><span style="mso-spacerun:yes"> </span>###<span
style="mso-spacerun:yes">
</span>ECP option not compatible with Douglas-Kroll!<span
style="mso-spacerun:yes"> </span></span>###<o:p></o:p></p>
<p class="MsoNormal"><span style="mso-spacerun:yes"> </span>###<span
style="mso-spacerun:yes"> </span>To override use the
EXPERT keyword!<span style="mso-spacerun:yes">
</span><span style="mso-spacerun:yes"> </span>###<o:p></o:p></p>
<p class="MsoNormal"><span style="mso-spacerun:yes"> </span>###<span
style="mso-spacerun:yes">
</span>###<o:p></o:p></p>
<p class="MsoNormal"><span style="mso-spacerun:yes"> </span>###<span
style="mso-spacerun:yes">
</span>###<o:p></o:p></p>
<p class="MsoNormal"><span style="mso-spacerun:yes"> </span>###############################################################################<o:p></o:p></p>
<p class="MsoNormal"><span style="mso-spacerun:yes"> </span>###############################################################################<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
</o:smarttagtype>
</body>
</html>