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In xyz format, the second line should be a title/comment, add an empty line after "11", and it should work</div>
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<div id="bloop_customfont" style="margin: 0px;">Cheers, </div>
<div id="bloop_customfont" style="margin: 0px;">-Qadir</div>
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<div>--</div>
<div>Dr. Qadir K. Timerghazin</div>
<div>Associate Professor</div>
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</div>
<div>Department of Chemistry</div>
<div>Marquette University</div>
<div>Wehr Chemistry Building</div>
<div>P.O. Box 1881</div>
<div>Milwaukee, WI 53201</div>
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<div>Phone: 414-288-5779</div>
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<p class="airmail_on">On July 7, 2017 at 2:50:30 AM, Gayatri Biswal (<a href="mailto:gtr09bswl@gmail.com">gtr09bswl@gmail.com</a>) wrote:</p>
<blockquote type="cite" class="clean_bq"><span>
<div>
<div></div>
<div>
<title></title>
<div dir="ltr">Respected all,
<div> I am trying to do caspt2 calculation with Cs symmetric molecule in molpro. As a beginner, I am facing difficulty in solving this issue: (the output file)
<div><br>
</div>
<div>
<div> Primary working directories : /tmp/guest</div>
<div> Secondary working directories : /tmp/guest</div>
<div> Wavefunction directory : /home/guest/wfu/</div>
<div> Main file repository : /tmp/guest/</div>
<div><br>
</div>
<div> SHA1 : 1971318a7c8b7689ab212db5e53cd7feda41ecd9</div>
<div> NAME : 2012.1.52</div>
<div> ARCHNAME : Linux/x86_64</div>
<div> FC : /usr/bin/gfortran</div>
<div> FCVERSION : 4.8.5</div>
<div> BLASLIB :</div>
<div> id : niser</div>
<div><br>
</div>
<div> Nodes nprocs</div>
<div> <a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__chemlab4.niser.ac.in&d=DwMGaQ&c=S1d2Gs1Y1NQV8Lx35_Qi5FnTH2uYWyh_OhOS94IqYCo&r=RfewAhAsJ0bLb_6T77PVVAIbbEkFSWBu83U1N_ULDto&m=txU9HDt6w_Y04GKLn4atjUvQ1_kGTEQUt7s29YekHg0&s=n-m_323P00pUXEKp5j1awDSk3N0sWllKrvlwFZ9AiQI&e=">chemlab4.niser.ac.in</a>
1</div>
<div><br>
</div>
<div> Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7</div>
<div> default implementation of scratch files=df</div>
<div><br>
</div>
<div> ***,va caspt2</div>
<div><br>
</div>
<div> memory,400,m</div>
<div><br>
</div>
<div> units=angstrom</div>
<div><br>
</div>
<div> gprint,orbitals=15,pspace</div>
<div><br>
</div>
<div> geomtyp=xyz</div>
<div> symmetry=Cs</div>
<div><br>
</div>
<div> geometry={</div>
<div> 11</div>
<div> c -1.718709 -0.915067 0.000000</div>
<div> c -1.404240 0.390665 0.000000</div>
<div> c -0.039788 0.957497 0.000000</div>
<div> c 1.083537 0.260963 0.000000</div>
<div> c 2.177125 -0.470488 0.000000</div>
<div> h -2.743881 -1.236940 0.000000</div>
</div>
<div>
<div> h -0.965876 -1.682834 0.000000</div>
<div> h -2.199370 1.116760 0.000000</div>
<div> h 0.037106 2.031949 0.000000</div>
<div> h 2.646562 -0.773291 0.919308</div>
<div> h 2.646562 -0.773291 -0.919308</div>
<div> }</div>
<div> cartesian,1</div>
<div> basis=sto-3g</div>
<div> {hf;</div>
<div> wf,charge=0,symmetry=0,spin=1;</div>
<div> orbital,2100.2}</div>
<div> put,molden,va-rhf.molden;</div>
<div><br>
</div>
<div> cartesian,1</div>
<div> basis=sto-3g</div>
<div> {casscf</div>
<div> closed,25,6</div>
<div> occ,25,6</div>
<div> start,2101.2</div>
<div> orbital,2102.2}</div>
<div><br>
</div>
<div> put,molden,va-cas-sto-3g.molden;orb,2102.2</div>
<div><br>
</div>
<div> cartesian,1</div>
<div> basis=6-31g(d)</div>
<div> {casscf</div>
<div> closed,25,6</div>
<div> occ,25,6</div>
<div> start,2102.2</div>
<div> orbital,2103.2}</div>
<div><br>
</div>
<div> put,molden,va-cas-6-31g(d).molden;orb,2103.2</div>
</div>
<div><br>
</div>
<div>
<div> {rs2,</div>
<div> state,1,1}</div>
<div><br>
</div>
<div><br>
</div>
<div> Variables initialized (782), CPU time= 0.00 sec</div>
<div> Commands initialized (547), CPU time= 0.01 sec, 517 directives.</div>
<div> Default parameters read. Elapsed time= 0.03 sec</div>
<div><br>
</div>
<div> Checking input...</div>
<div> Passed</div>
<div>1</div>
<div><br>
</div>
<div><br>
</div>
<div> *** PROGRAM SYSTEM MOLPRO ***</div>
<div> Copyright, University College Cardiff Consultants Limited, 2008</div>
<div><br>
</div>
<div> Version 2012.1 linked Jun 27 2017 09:56:37</div>
<div><br>
</div>
<div><br>
</div>
<div> **********************************************************************************************************************************</div>
<div> LABEL * va caspt2</div>
<div> Linux-3.10.0-327.13.1.el7.x86_64/<a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__chemlab4.niser.ac.in&d=DwMGaQ&c=S1d2Gs1Y1NQV8Lx35_Qi5FnTH2uYWyh_OhOS94IqYCo&r=RfewAhAsJ0bLb_6T77PVVAIbbEkFSWBu83U1N_ULDto&m=txU9HDt6w_Y04GKLn4atjUvQ1_kGTEQUt7s29YekHg0&s=n-m_323P00pUXEKp5j1awDSk3N0sWllKrvlwFZ9AiQI&e=">chemlab4.niser.ac.in</a>(x86_64)
64 bit serial version DATE: 07-Jul-17 TIME: 12:47:51</div>
<div> **********************************************************************************************************************************</div>
<div><br>
</div>
<div> SHA1: 1971318a7c8b7689ab212db5e53cd7feda41ecd9</div>
<div> **********************************************************************************************************************************</div>
<div> SETTING UNITS = 1.88972613 BOHR</div>
<div><br>
</div>
<div> SETTING GEOMTYP = XYZ</div>
<div> VARIABLE CS UNDEFINED, ASSUMING 0</div>
<div> SETTING SYMMETRY = 0.00000000</div>
<div> Faulty geometry input, specified line:</div>
<div>ENDGEOM</div>
<div> Your input contained 1 fields, but there should have been 4</div>
<div><br>
</div>
<div> Z matrix Current Z-matrix</div>
</div>
<div>
<div> ========</div>
<div><br>
</div>
<div> Records: 700.0 700.0</div>
<div> Maximum, total, and current numbers of geometry points 100 0 0</div>
<div> Orientation using atomic masses</div>
<div><br>
</div>
<div> # Tag N1 Distance N2 Angle N3 Angle J</div>
<div><br>
</div>
<div> 1 1 C 0 GX1 0 GY1 0 GZ1</div>
<div> 2 2 C 0 GX2 0 GY2 0 GZ2</div>
<div> 3 3 C 0 GX3 0 GY3 0 GZ3</div>
<div> 4 4 C 0 GX4 0 GY4 0 GZ4 0</div>
<div> 5 5 H 0 GX5 0 GY5 0 GZ5 0</div>
<div> 6 6 H 0 GX6 0 GY6 0 GZ6 0</div>
<div> 7 7 H 0 GX7 0 GY7 0 GZ7 0</div>
<div> 8 8 H 0 GX8 0 GY8 0 GZ8 0</div>
<div> 9 9 H 0 GX9 0 GY9 0 GZ9 0</div>
<div> 10 10 H 0 GX10 0 GY10 0 GZ10 0</div>
<div> ? Error</div>
<div> ? Too few geometry parameters given on zmatrix line</div>
<div> ? The problem occurs in zmatrix</div>
<div> 129,1 Bot</div>
</div>
<div><br>
</div>
<div><br>
</div>
<div>I can't the error in my input file. Please help me out with this. </div>
<div><br>
</div>
<div>GB</div>
</div>
</div>
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