<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:gm="http://www.iochem-bd.org/dictionary/gromacs/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gromacs.log">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">GROMACS</scalar>
</parameter>
<parameter dictRef="cc:programVersion">
<scalar dataType="xsd:string">2024.3</scalar>
</parameter>
<parameter dictRef="cc:runDate">
<scalar dataType="xsd:date" id="copy.0">2026-02-20T18:26:26.000</scalar>
</parameter>
<parameter dictRef="gm:integrator">
<scalar dataType="xsd:string">steep        ;Algorithm (steep = steepest descent minimization)</scalar>
</parameter>
<parameter dictRef="gm:emtol">
<scalar dataType="xsd:string">1000.0       ; Stop minimization when the maximum force &lt; 1000.0 kJ/mol/nm</scalar>
</parameter>
<parameter dictRef="gm:emstep">
<scalar dataType="xsd:string">0.01	       ; Minimization step size</scalar>
</parameter>
<parameter dictRef="gm:nsteps">
<scalar dataType="xsd:string">100000       ; Maximum number of (minimization) steps to perform</scalar>
</parameter>
<parameter dictRef="gm:nstlist">
<scalar dataType="xsd:string">20         ; Frequency to update the neighbor list and long range forces</scalar>
</parameter>
<parameter dictRef="gm:cutoff.scheme">
<scalar dataType="xsd:string">Verlet    ; Buffered neighbor searching</scalar>
</parameter>
<parameter dictRef="gm:ns.type">
<scalar dataType="xsd:string">grid      ; Method to determine neighbor list (simple, grid)</scalar>
</parameter>
<parameter dictRef="gm:coulombtype">
<scalar dataType="xsd:string">PME       ; Treatment of long range electrostatic interactions</scalar>
</parameter>
<parameter dictRef="gm:rcoulomb">
<scalar dataType="xsd:string">1.2       ; Short-range electrostatic cut-off</scalar>
</parameter>
<parameter dictRef="gm:rvdw">
<scalar dataType="xsd:string">1.2       ; Short-range Van der Waals cut-off</scalar>
</parameter>
<parameter dictRef="gm:pbc">
<scalar dataType="xsd:string">xyz       ; Periodic Boundary Conditions in all 3 dimensions</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="gm:nrdf">
<array dataType="xsd:string" size="1">17397</array>
</parameter>
<parameter dictRef="gm:integrator">
<scalar dataType="xsd:string">steep</scalar>
</parameter>
<parameter dictRef="gm:tinit">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:dt">
<scalar dataType="xsd:string">0.001</scalar>
</parameter>
<parameter dictRef="gm:nsteps">
<scalar dataType="xsd:string">100000</scalar>
</parameter>
<parameter dictRef="gm:init.step">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:simulation.part">
<scalar dataType="xsd:string">1</scalar>
</parameter>
<parameter dictRef="gm:mts">
<scalar dataType="xsd:string">false</scalar>
</parameter>
<parameter dictRef="gm:mass.repartition.factor">
<scalar dataType="xsd:string">1</scalar>
</parameter>
<parameter dictRef="gm:comm.mode">
<scalar dataType="xsd:string">Linear</scalar>
</parameter>
<parameter dictRef="gm:nstcomm">
<scalar dataType="xsd:string">100</scalar>
</parameter>
<parameter dictRef="gm:bd.fric">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:ld.seed">
<scalar dataType="xsd:string">-620805157</scalar>
</parameter>
<parameter dictRef="gm:emtol">
<scalar dataType="xsd:string">1000</scalar>
</parameter>
<parameter dictRef="gm:emstep">
<scalar dataType="xsd:string">0.01</scalar>
</parameter>
<parameter dictRef="gm:niter">
<scalar dataType="xsd:string">20</scalar>
</parameter>
<parameter dictRef="gm:fcstep">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:nstcgsteep">
<scalar dataType="xsd:string">1000</scalar>
</parameter>
<parameter dictRef="gm:nbfgscorr">
<scalar dataType="xsd:string">10</scalar>
</parameter>
<parameter dictRef="gm:rtpi">
<scalar dataType="xsd:string">0.05</scalar>
</parameter>
<parameter dictRef="gm:nstxout">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:nstvout">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:nstfout">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:nstlog">
<scalar dataType="xsd:string">1000</scalar>
</parameter>
<parameter dictRef="gm:nstcalcenergy">
<scalar dataType="xsd:string">100</scalar>
</parameter>
<parameter dictRef="gm:nstenergy">
<scalar dataType="xsd:string">1000</scalar>
</parameter>
<parameter dictRef="gm:nstxout.compressed">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:compressed.x.precision">
<scalar dataType="xsd:string">1000</scalar>
</parameter>
<parameter dictRef="gm:cutoff.scheme">
<scalar dataType="xsd:string">Verlet</scalar>
</parameter>
<parameter dictRef="gm:nstlist">
<scalar dataType="xsd:string">20</scalar>
</parameter>
<parameter dictRef="gm:pbc">
<scalar dataType="xsd:string">xyz</scalar>
</parameter>
<parameter dictRef="gm:periodic.molecules">
<scalar dataType="xsd:string">false</scalar>
</parameter>
<parameter dictRef="gm:verlet.buffer.tolerance">
<scalar dataType="xsd:string">0.005</scalar>
</parameter>
<parameter dictRef="gm:verlet.buffer.pressure.tolerance">
<scalar dataType="xsd:string">0.5</scalar>
</parameter>
<parameter dictRef="gm:rlist">
<scalar dataType="xsd:string">1.26</scalar>
</parameter>
<parameter dictRef="gm:coulombtype">
<scalar dataType="xsd:string">PME</scalar>
</parameter>
<parameter dictRef="gm:coulomb.modifier">
<scalar dataType="xsd:string">Potential-shift</scalar>
</parameter>
<parameter dictRef="gm:rcoulomb.switch">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:rcoulomb">
<scalar dataType="xsd:string">1.2</scalar>
</parameter>
<parameter dictRef="gm:epsilon.r">
<scalar dataType="xsd:string">1</scalar>
</parameter>
<parameter dictRef="gm:epsilon.rf">
<scalar dataType="xsd:string">inf</scalar>
</parameter>
<parameter dictRef="gm:vdw.type">
<scalar dataType="xsd:string">Cut-off</scalar>
</parameter>
<parameter dictRef="gm:vdw.modifier">
<scalar dataType="xsd:string">Potential-shift</scalar>
</parameter>
<parameter dictRef="gm:rvdw.switch">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:rvdw">
<scalar dataType="xsd:string">1.2</scalar>
</parameter>
<parameter dictRef="gm:dispcorr">
<scalar dataType="xsd:string">No</scalar>
</parameter>
<parameter dictRef="gm:table.extension">
<scalar dataType="xsd:string">1</scalar>
</parameter>
<parameter dictRef="gm:fourierspacing">
<scalar dataType="xsd:string">0.12</scalar>
</parameter>
<parameter dictRef="gm:fourier.nx">
<scalar dataType="xsd:string">36</scalar>
</parameter>
<parameter dictRef="gm:fourier.ny">
<scalar dataType="xsd:string">36</scalar>
</parameter>
<parameter dictRef="gm:fourier.nz">
<scalar dataType="xsd:string">36</scalar>
</parameter>
<parameter dictRef="gm:pme.order">
<scalar dataType="xsd:string">4</scalar>
</parameter>
<parameter dictRef="gm:ewald.rtol">
<scalar dataType="xsd:string">1e-05</scalar>
</parameter>
<parameter dictRef="gm:ewald.rtol.lj">
<scalar dataType="xsd:string">0.001</scalar>
</parameter>
<parameter dictRef="gm:lj.pme.comb.rule">
<scalar dataType="xsd:string">Geometric</scalar>
</parameter>
<parameter dictRef="gm:ewald.geometry">
<scalar dataType="xsd:string">3d</scalar>
</parameter>
<parameter dictRef="gm:epsilon.surface">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:ensemble.temperature.setting">
<scalar dataType="xsd:string">not available</scalar>
</parameter>
<parameter dictRef="gm:tcoupl">
<scalar dataType="xsd:string">No</scalar>
</parameter>
<parameter dictRef="gm:nsttcouple">
<scalar dataType="xsd:string">-1</scalar>
</parameter>
<parameter dictRef="gm:nh.chain.length">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:print.nose.hoover.chain.variables">
<scalar dataType="xsd:string">false</scalar>
</parameter>
<parameter dictRef="gm:pcoupl">
<scalar dataType="xsd:string">No</scalar>
</parameter>
<parameter dictRef="gm:refcoord.scaling">
<scalar dataType="xsd:string">No</scalar>
</parameter>
<parameter dictRef="gm:qmmm">
<scalar dataType="xsd:string">false</scalar>
</parameter>
<parameter dictRef="gm:posres.com">
<array dataType="xsd:double" size="3">0.00000e+00 0.00000e+00 0.00000e+00</array>
</parameter>
<parameter dictRef="gm:posres.comb">
<array dataType="xsd:double" size="3">0.00000e+00 0.00000e+00 0.00000e+00</array>
</parameter>
<parameter dictRef="gm:simulated.tempering">
<scalar dataType="xsd:string">false</scalar>
</parameter>
<parameter dictRef="gm:swapcoords">
<scalar dataType="xsd:string">no</scalar>
</parameter>
<parameter dictRef="gm:userint1">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:userint2">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:userint3">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:userint4">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:userreal1">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:userreal2">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:userreal3">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:userreal4">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:deform">
<matrix cols="3" dataType="xsd:double" rows="3">0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00</matrix>
</parameter>
<parameter dictRef="gm:ref.t">
<array dataType="xsd:string" size="1">0</array>
</parameter>
<parameter dictRef="gm:tau.t">
<array dataType="xsd:string" size="1">0</array>
</parameter>
<parameter dictRef="gm:annealing">
<array dataType="xsd:string" size="1">No</array>
</parameter>
<parameter dictRef="gm:annealing.npoints">
<array dataType="xsd:string" size="1">0</array>
</parameter>
<parameter dictRef="gm:acc">
<array dataType="xsd:string" size="3">0 0 0</array>
</parameter>
<parameter dictRef="gm:nfreeze">
<array dataType="xsd:string" size="3">N N N</array>
</parameter>
</parameterList>
<molecule id="initialization.0">
<crystal>
<scalar id="sc1" title="a" units="nonsi:angstrom">40.0</scalar>
<scalar id="sc2" title="b" units="nonsi:angstrom">40.0</scalar>
<scalar id="sc3" title="c" units="nonsi:angstrom">40.0</scalar>
<scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
<scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
<scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
</crystal>
<atomArray>
<atom elementType="H" id="a1" x3="31.0100" xFract="0.77525" y3="11.4600" yFract="0.2865" z3="16.0400" zFract="0.4010"/>
<atom elementType="O" id="a2" x3="30.1400" xFract="0.7535" y3="11.0600" yFract="0.2765" z3="15.7700" zFract="0.39425"/>
<atom elementType="C" id="a3" x3="30.3600" xFract="0.7590" y3="9.9200" yFract="0.2480" z3="14.9500" zFract="0.37375"/>
<atom elementType="H" id="a4" x3="30.9600" xFract="0.7740" y3="9.1800" yFract="0.2295" z3="15.5000" zFract="0.3875"/>
<atom elementType="H" id="a5" x3="29.4200" xFract="0.7355" y3="9.4200" yFract="0.2355" z3="14.7400" zFract="0.3685"/>
<atom elementType="C" id="a6" x3="31.0700" xFract="0.77675" y3="10.3100" yFract="0.25775" z3="13.6600" zFract="0.3415"/>
<atom elementType="H" id="a7" x3="31.1500" xFract="0.77875" y3="9.4200" yFract="0.2355" z3="13.0300" zFract="0.32575"/>
<atom elementType="H" id="a8" x3="32.0700" xFract="0.80175" y3="10.6400" yFract="0.2660" z3="13.9000" zFract="0.3475"/>
<atom elementType="N" id="a9" x3="30.4700" xFract="0.76175" y3="11.4000" yFract="0.2850" z3="12.7800" zFract="0.3195"/>
<atom elementType="C" id="a10" x3="28.9900" xFract="0.72475" y3="11.3900" yFract="0.28475" z3="12.7800" zFract="0.3195"/>
<atom elementType="H" id="a11" x3="28.6200" xFract="0.7155" y3="10.4100" yFract="0.26025" z3="12.4900" zFract="0.31225"/>
<atom elementType="H" id="a12" x3="28.6600" xFract="0.7165" y3="11.6700" yFract="0.29175" z3="13.7800" zFract="0.3445"/>
<atom elementType="H" id="a13" x3="28.6600" xFract="0.7165" y3="12.1400" yFract="0.3035" z3="12.0700" zFract="0.30175"/>
<atom elementType="C" id="a14" x3="30.9100" xFract="0.77275" y3="12.7600" yFract="0.3190" z3="13.2100" zFract="0.33025"/>
<atom elementType="H" id="a15" x3="30.4600" xFract="0.7615" y3="13.5200" yFract="0.3380" z3="12.5800" zFract="0.3145"/>
<atom elementType="H" id="a16" x3="30.5900" xFract="0.76475" y3="12.9400" yFract="0.3235" z3="14.2400" zFract="0.3560"/>
<atom elementType="H" id="a17" x3="31.9900" xFract="0.79975" y3="12.8300" yFract="0.32075" z3="13.1600" zFract="0.3290"/>
<atom elementType="C" id="a18" x3="30.9000" xFract="0.7725" y3="11.2400" yFract="0.2810" z3="11.3700" zFract="0.28425"/>
<atom elementType="H" id="a19" x3="31.9900" xFract="0.79975" y3="11.1700" yFract="0.27925" z3="11.3600" zFract="0.2840"/>
<atom elementType="H" id="a20" x3="30.4500" xFract="0.76125" y3="10.3600" yFract="0.2590" z3="10.9300" zFract="0.27325"/>
<atom elementType="H" id="a21" x3="30.6100" xFract="0.76525" y3="12.1400" yFract="0.3035" z3="10.8200" zFract="0.2705"/>
<atom elementType="H" id="a22" x3="9.8700" xFract="0.24675" y3="12.7600" yFract="0.3190" z3="1.3300" zFract="0.03325"/>
<atom elementType="O" id="a23" x3="9.6800" xFract="0.2420" y3="12.5400" yFract="0.3135" z3="2.2700" zFract="0.05675"/>
<atom elementType="C" id="a24" x3="10.3800" xFract="0.2595" y3="13.5100" yFract="0.33775" z3="3.0600" zFract="0.0765"/>
<atom elementType="H" id="a25" x3="10.2300" xFract="0.25575" y3="14.5100" yFract="0.36275" z3="2.6400" zFract="0.0660"/>
<atom elementType="H" id="a26" x3="9.9600" xFract="0.2490" y3="13.5600" yFract="0.3390" z3="4.0700" zFract="0.10175"/>
<atom elementType="C" id="a27" x3="11.8600" xFract="0.2965" y3="13.1900" yFract="0.32975" z3="3.1100" zFract="0.07775"/>
<atom elementType="H" id="a28" x3="12.3400" xFract="0.3085" y3="13.9800" yFract="0.3495" z3="3.7000" zFract="0.0925"/>
<atom elementType="H" id="a29" x3="12.2700" xFract="0.30675" y3="13.2300" yFract="0.33075" z3="2.1000" zFract="0.0525"/>
<atom elementType="N" id="a30" x3="12.3400" xFract="0.3085" y3="11.8800" yFract="0.2970" z3="3.7200" zFract="0.0930"/>
<atom elementType="C" id="a31" x3="11.5500" xFract="0.28875" y3="11.4700" yFract="0.28675" z3="4.9100" zFract="0.12275"/>
<atom elementType="H" id="a32" x3="11.6000" xFract="0.2900" y3="12.2700" yFract="0.30675" z3="5.6500" zFract="0.14125"/>
<atom elementType="H" id="a33" x3="10.5300" xFract="0.26325" y3="11.2900" yFract="0.28225" z3="4.5900" zFract="0.11475"/>
<atom elementType="H" id="a34" x3="11.9800" xFract="0.2995" y3="10.5600" yFract="0.2640" z3="5.3200" zFract="0.1330"/>
<atom elementType="C" id="a35" x3="12.2900" xFract="0.30725" y3="10.7500" yFract="0.26875" z3="2.7700" zFract="0.06925"/>
<atom elementType="H" id="a36" x3="12.4900" xFract="0.31225" y3="9.8100" yFract="0.24525" z3="3.2800" zFract="0.0820"/>
<atom elementType="H" id="a37" x3="11.3100" xFract="0.28275" y3="10.7200" yFract="0.2680" z3="2.3000" zFract="0.0575"/>
<atom elementType="H" id="a38" x3="13.0500" xFract="0.32625" y3="10.9200" yFract="0.2730" z3="2.0200" zFract="0.0505"/>
<atom elementType="C" id="a39" x3="13.7500" xFract="0.34375" y3="11.9900" yFract="0.29975" z3="4.1400" zFract="0.1035"/>
<atom elementType="H" id="a40" x3="14.3200" xFract="0.3580" y3="12.3900" yFract="0.30975" z3="3.3000" zFract="0.0825"/>
<atom elementType="H" id="a41" x3="13.8100" xFract="0.34525" y3="12.6500" yFract="0.31625" z3="5.0100" zFract="0.12525"/>
<atom elementType="H" id="a42" x3="14.1100" xFract="0.35275" y3="11.0000" yFract="0.2750" z3="4.4100" zFract="0.11025"/>
<atom elementType="H" id="a43" x3="32.5900" xFract="0.81475" y3="6.7600" yFract="0.1690" z3="29.9000" zFract="0.7475"/>
<atom elementType="O" id="a44" x3="33.3200" xFract="0.8330" y3="6.1800" yFract="0.1545" z3="29.5900" zFract="0.73975"/>
<atom elementType="C" id="a45" x3="33.6400" xFract="0.8410" y3="6.5500" yFract="0.16375" z3="28.2500" zFract="0.70625"/>
<atom elementType="H" id="a46" x3="32.8600" xFract="0.8215" y3="6.2000" yFract="0.1550" z3="27.5800" zFract="0.6895"/>
<atom elementType="H" id="a47" x3="33.6700" xFract="0.84175" y3="7.6300" yFract="0.19075" z3="28.1200" zFract="0.7030"/>
<atom elementType="C" id="a48" x3="34.9700" xFract="0.87425" y3="5.9200" yFract="0.1480" z3="27.8800" zFract="0.6970"/>
<atom elementType="H" id="a49" x3="35.1400" xFract="0.8785" y3="6.1000" yFract="0.1525" z3="26.8200" zFract="0.6705"/>
<atom elementType="H" id="a50" x3="34.9100" xFract="0.87275" y3="4.8500" yFract="0.12125" z3="28.0500" zFract="0.70125"/>
<atom elementType="N" id="a51" x3="36.2000" xFract="0.9050" y3="6.4000" yFract="0.1600" z3="28.6200" zFract="0.7155"/>
<atom elementType="C" id="a52" x3="36.2600" xFract="0.9065" y3="7.8800" yFract="0.1970" z3="28.7000" zFract="0.7175"/>
<atom elementType="H" id="a53" x3="36.1100" xFract="0.90275" y3="8.3000" yFract="0.2075" z3="27.7100" zFract="0.69275"/>
<atom elementType="H" id="a54" x3="35.4600" xFract="0.8865" y3="8.2200" yFract="0.2055" z3="29.3600" zFract="0.7340"/>
<atom elementType="H" id="a55" x3="37.2300" xFract="0.93075" y3="8.1900" yFract="0.20475" z3="29.1000" zFract="0.7275"/>
<atom elementType="C" id="a56" x3="36.2900" xFract="0.90725" y3="5.8700" yFract="0.14675" z3="30.0100" zFract="0.75025"/>
<atom elementType="H" id="a57" x3="37.2100" xFract="0.93025" y3="6.2100" yFract="0.15525" z3="30.4700" zFract="0.76175"/>
<atom elementType="H" id="a58" x3="35.4400" xFract="0.8860" y3="6.2500" yFract="0.15625" z3="30.5800" zFract="0.7645"/>
<atom elementType="H" id="a59" x3="36.2500" xFract="0.90625" y3="4.7900" yFract="0.11975" z3="29.9800" zFract="0.7495"/>
<atom elementType="C" id="a60" x3="37.4300" xFract="0.93575" y3="5.9600" yFract="0.1490" z3="27.9100" zFract="0.69775"/>
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<atom elementType="H" id="a5793" x3="34.5300" xFract="0.86325" y3="30.3700" yFract="0.75925" z3="7.1000" zFract="0.1775"/>
<atom elementType="C" id="a5794" x3="34.6200" xFract="0.8655" y3="31.0700" yFract="0.77675" z3="7.9300" zFract="0.19825"/>
<atom elementType="N" id="a5795" x3="35.6100" xFract="0.89025" y3="31.9900" yFract="0.79975" z3="7.9300" zFract="0.19825"/>
<atom elementType="C" id="a5796" x3="35.8500" xFract="0.89625" y3="32.1000" yFract="0.8025" z3="9.2800" zFract="0.2320"/>
<atom elementType="H" id="a5797" x3="36.7600" xFract="0.9190" y3="32.5600" yFract="0.8140" z3="9.6800" zFract="0.2420"/>
<atom elementType="C" id="a5798" x3="34.9100" xFract="0.87275" y3="31.3900" yFract="0.78475" z3="10.0100" zFract="0.25025"/>
<atom elementType="N" id="a5799" x3="34.0600" xFract="0.8515" y3="30.7800" yFract="0.7695" z3="9.1100" zFract="0.22775"/>
<atom elementType="H" id="a5800" x3="34.8400" xFract="0.8710" y3="31.2300" yFract="0.78075" z3="11.0800" zFract="0.2770"/>
</atomArray>
<bondArray/>
<formula concise="C1600H3400N600O200">
<atomArray count="1600 3400 600 200" elementType="C H N O"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">30821.020000000277</scalar>
</property>
<propertyList/>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="steep">
<scalar dataType="xsd:date" dictRef="cc:runDate">2026-02-20T18:26:26.000</scalar>
<module cmlx:templateRef="energies">
<property>
<scalar dataType="xsd:string" dictRef="x:label">G96Bond</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-1.63230e+03</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">G96Angle</scalar>
<scalar dataType="xsd:double" dictRef="x:value">4.11600e+02</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Proper Dih.</scalar>
<scalar dataType="xsd:double" dictRef="x:value">9.16978e+02</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Improper Dih.</scalar>
<scalar dataType="xsd:double" dictRef="x:value">3.28499e+03</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">LJ-14</scalar>
<scalar dataType="xsd:double" dictRef="x:value">8.17232e+02</scalar>
</property>
</module>
<scalar dataType="xsd:date" dictRef="cc:jobdatetime.end">2026-02-20T18:26:26.000</scalar>
</module>
</module>
</module>
</module>
</module>
</module>
