<?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:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" 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="gaussian.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">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">1-Jun-2026</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">7-Dec-2021</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:nactiveatoms">
<scalar dataType="xsd:integer">38</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">38</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(5D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RwB97XD</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">SP</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#p</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">wB97xD/Def2SVP</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scrf=(cpcm,solvent=acetonitrile)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">SCF=(XQC)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">nosymm</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="1.2059" y3="-2.05261" z3="0.33195"/>
<atom elementType="C" id="a2" x3="1.80771" y3="-0.77864" z3="0.09512"/>
<atom elementType="C" id="a3" x3="3.14499" y3="-0.67673" z3="-0.3476"/>
<atom elementType="C" id="a4" x3="3.8153" y3="-1.85951" z3="-0.5590"/>
<atom elementType="C" id="a5" x3="3.19643" y3="-3.12273" z3="-0.33798"/>
<atom elementType="C" id="a6" x3="1.88823" y3="-3.24006" z3="0.11624"/>
<atom elementType="C" id="a7" x3="-0.34826" y3="-0.50938" z3="0.86962"/>
<atom elementType="H" id="a8" x3="3.6206" y3="0.29126" z3="-0.49873"/>
<atom elementType="H" id="a9" x3="4.85224" y3="-1.83498" z3="-0.89571"/>
<atom elementType="H" id="a10" x3="3.77671" y3="-4.0280" z3="-0.52318"/>
<atom elementType="H" id="a11" x3="1.41536" y3="-4.20399" z3="0.2988"/>
<atom elementType="H" id="a12" x3="-0.53876" y3="-0.29525" z3="1.93657"/>
<atom elementType="O" id="a13" x3="-1.3588" y3="-0.14722" z3="0.06435"/>
<atom elementType="C" id="a14" x3="-2.69018" y3="-0.15558" z3="0.61084"/>
<atom elementType="C" id="a15" x3="-3.56176" y3="0.65243" z3="-0.33287"/>
<atom elementType="C" id="a16" x3="-3.33127" y3="-1.53519" z3="0.51262"/>
<atom elementType="H" id="a17" x3="-2.65811" y3="0.23678" z3="1.63882"/>
<atom elementType="C" id="a18" x3="-3.85267" y3="-0.36519" z3="-1.43451"/>
<atom elementType="H" id="a19" x3="-3.0611" y3="1.56294" z3="-0.68571"/>
<atom elementType="H" id="a20" x3="-4.48287" y3="0.93848" z3="0.19463"/>
<atom elementType="H" id="a21" x3="-4.13769" y3="-1.6147" z3="1.26376"/>
<atom elementType="H" id="a22" x3="-2.61116" y3="-2.34666" z3="0.69523"/>
<atom elementType="H" id="a23" x3="-4.82696" y3="-0.20011" z3="-1.91791"/>
<atom elementType="H" id="a24" x3="-3.07193" y3="-0.33817" z3="-2.21493"/>
<atom elementType="O" id="a25" x3="-3.8503" y3="-1.63501" z3="-0.79726"/>
<atom elementType="O" id="a26" x3="-0.03536" y3="-1.90368" z3="0.7777"/>
<atom elementType="N" id="a27" x3="0.88638" y3="0.14749" z3="0.40339"/>
<atom elementType="C" id="a28" x3="0.9412" y3="1.54771" z3="0.2116"/>
<atom elementType="C" id="a29" x3="0.42445" y3="2.39424" z3="1.19878"/>
<atom elementType="C" id="a30" x3="1.4763" y3="2.06483" z3="-0.97296"/>
<atom elementType="C" id="a31" x3="0.46183" y3="3.76974" z3="0.99853"/>
<atom elementType="H" id="a32" x3="0.01464" y3="1.98721" z3="2.12403"/>
<atom elementType="C" id="a33" x3="1.51339" y3="3.44377" z3="-1.15501"/>
<atom elementType="H" id="a34" x3="1.82875" y3="1.39497" z3="-1.75844"/>
<atom elementType="C" id="a35" x3="1.00898" y3="4.2965" z3="-0.1728"/>
<atom elementType="H" id="a36" x3="0.06611" y3="4.43473" z3="1.76772"/>
<atom elementType="H" id="a37" x3="1.92593" y3="3.85171" z3="-2.0791"/>
<atom elementType="H" id="a38" x3="1.03599" y3="5.37711" z3="-0.32319"/>
</atomArray>
<bondArray/>
<formula concise="C17H17NO3"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.18679999999995</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/17C.N.3O.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;14;15;16;18;28;29;30;31;33;35;27;13;25;26;8;9;10;11;12;17;19;20;21;22;23;24;32;34;36;37;38/rA:38nC0C0C0C0C0C0C0H0H0H0H0H0O0C0C0C0H0C0H0H0H0H0H0H0O0O0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2059,-2.0526,.332;1.8077,-.7786,.0951;3.145,-.6767,-.3476;3.8153,-1.8595,-.559;3.1964,-3.1227,-.338;1.8882,-3.2401,.1162;-.3483,-.5094,.8696;3.6206,.2913,-.4987;4.8522,-1.835,-.8957;3.7767,-4.028,-.5232;1.4154,-4.204,.2988;-.5388,-.2953,1.9366;-1.3588,-.1472,.0644;-2.6902,-.1556,.6108;-3.5618,.6524,-.3329;-3.3313,-1.5352,.5126;-2.6581,.2368,1.6388;-3.8527,-.3652,-1.4345;-3.0611,1.5629,-.6857;-4.4829,.9385,.1946;-4.1377,-1.6147,1.2638;-2.6112,-2.3467,.6952;-4.827,-.2001,-1.9179;-3.0719,-.3382,-2.2149;-3.8503,-1.635,-.7973;-.0354,-1.9037,.7777;.8864,.1475,.4034;.9412,1.5477,.2116;.4244,2.3942,1.1988;1.4763,2.0648,-.973;.4618,3.7697,.9985;.0146,1.9872,2.124;1.5134,3.4438,-1.155;1.8288,1.395,-1.7584;1.009,4.2965,-.1728;.0661,4.4347,1.7677;1.9259,3.8517,-2.0791;1.036,5.3771,-.3232;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:link0">/NFS_R1/Quicomp/gaussian/g16_C02/g16</scalar>
<array dataType="xsd:string" dictRef="g:command" size="1">Output=A_solv-bien_b.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=A_solv-bien_b.chk</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">Mem=12000MB</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">NProc=24</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) SCF=(XQC) nosymm</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/38=1,172=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=2101,72=2,74=-58/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=2/2,8</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coordenadas sustrato organico con geom +1 2 con multiplicidad 0 1</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
<array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="38">12 12 12 12 12 12 12 1 1 1 1 1 16 12 12 12 1 12 1 1 1 1 1 1 16 16 14 12 12 12 12 1 12 1 12 1 1 1</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="38">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
<array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="38">0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 1 0 1 1 1 1 1 1 0 0 2 0 0 0 0 1 0 1 0 1 1 1</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="38">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">(Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
</module>
<module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.dispersion">
<scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
<scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0276600694</scalar>
</module>
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">C-PCM</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="1.205902" y3="-2.052611" z3="0.331946">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="1.807712" y3="-0.778638" z3="0.09512">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="3.144986" y3="-0.676729" z3="-0.347602">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="3.815295" y3="-1.85951" z3="-0.558999">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="3.196426" y3="-3.122728" z3="-0.337982">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="1.888232" y3="-3.240063" z3="0.116235">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a7" x3="-0.348259" y3="-0.509382" z3="0.86962">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a8" x3="3.620603" y3="0.291255" z3="-0.498731">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="4.852237" y3="-1.834984" z3="-0.895711">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a10" x3="3.776711" y3="-4.027998" z3="-0.523178">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a11" x3="1.41536" y3="-4.203994" z3="0.298801">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a12" x3="-0.53876" y3="-0.295248" z3="1.936572">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a13" x3="-1.358799" y3="-0.147224" z3="0.064349">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="-2.690184" y3="-0.155575" z3="0.610836">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="-3.561757" y3="0.652434" z3="-0.332872">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="-3.331269" y3="-1.535187" z3="0.512618">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="-2.658112" y3="0.236778" z3="1.638821">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="-3.852674" y3="-0.365192" z3="-1.43451">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="-3.061104" y3="1.562944" z3="-0.68571">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="-4.482871" y3="0.938477" z3="0.194628">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="-4.137694" y3="-1.614701" z3="1.263761">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a22" x3="-2.611161" y3="-2.346659" z3="0.695231">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="-4.826964" y3="-0.200113" z3="-1.917914">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a24" x3="-3.071935" y3="-0.338165" z3="-2.214931">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a25" x3="-3.850304" y3="-1.635011" z3="-0.797258">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a26" x3="-0.035355" y3="-1.903684" z3="0.777696">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a27" x3="0.886378" y3="0.147491" z3="0.403388">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a28" x3="0.941197" y3="1.54771" z3="0.211597">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="0.424445" y3="2.394237" z3="1.198775">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a30" x3="1.476299" y3="2.064826" z3="-0.972956">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a31" x3="0.461831" y3="3.769736" z3="0.998534">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a32" x3="0.014637" y3="1.987212" z3="2.124032">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a33" x3="1.513386" y3="3.443772" z3="-1.155009">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="1.828749" y3="1.39497" z3="-1.758443">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="1.00898" y3="4.296501" z3="-0.172795">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="0.066109" y3="4.434728" z3="1.767716">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="1.925931" y3="3.851707" z3="-2.079098">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a38" x3="1.035995" y3="5.377106" z3="-0.323192">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C17H17NO3"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.18679999999995</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/17C.N.3O.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;14;15;16;18;28;29;30;31;33;35;27;13;25;26;8;9;10;11;12;17;19;20;21;22;23;24;32;34;36;37;38/rA:38nC0C0C0C0C0C0C0H0H0H0H0H0O0C0C0C0H0C0H0H0H0H0H0H0O0O0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2059,-2.0526,.3319;1.8077,-.7786,.0951;3.145,-.6767,-.3476;3.8153,-1.8595,-.559;3.1964,-3.1227,-.338;1.8882,-3.2401,.1162;-.3483,-.5094,.8696;3.6206,.2913,-.4987;4.8522,-1.835,-.8957;3.7767,-4.028,-.5232;1.4154,-4.204,.2988;-.5388,-.2952,1.9366;-1.3588,-.1472,.0643;-2.6902,-.1556,.6108;-3.5618,.6524,-.3329;-3.3313,-1.5352,.5126;-2.6581,.2368,1.6388;-3.8527,-.3652,-1.4345;-3.0611,1.5629,-.6857;-4.4829,.9385,.1946;-4.1377,-1.6147,1.2638;-2.6112,-2.3467,.6952;-4.827,-.2001,-1.9179;-3.0719,-.3382,-2.2149;-3.8503,-1.635,-.7973;-.0354,-1.9037,.7777;.8864,.1475,.4034;.9412,1.5477,.2116;.4244,2.3942,1.1988;1.4763,2.0648,-.973;.4618,3.7697,.9985;.0146,1.9872,2.124;1.5134,3.4438,-1.155;1.8287,1.395,-1.7584;1.009,4.2965,-.1728;.0661,4.4347,1.7677;1.9259,3.8517,-2.0791;1.036,5.3771,-.3232;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.distmat">
<array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 1.428730 0.000000 2.472829 1.412335 0.000000 2.764056 2.372034 1.375854 0.000000 2.357147 2.758779 2.446559 1.423927 0.000000 1.386415 2.462832 2.892275 2.464841 1.389767 0.000000 2.255231 2.306634 3.703025 4.604235 4.566473 3.609169 0.000000 3.466196 2.187214 1.089057 2.160400 3.443987 3.981143 4.273789 0.000000 3.853604 3.371460 2.134639 1.090516 2.170497 3.432726 5.649670 2.489058 0.000000 3.352976 3.849362 3.414807 2.169127 1.091120 2.143838 5.597850 4.322142 2.470799 0.000000 2.161809 3.453765 3.981337 3.462963 2.178721 1.089083 4.133563 5.070150 4.341796 2.506512 0.000000 2.950762 3.021679 4.351203 5.256671 5.207673 4.227984 1.104776 4.855408 6.281358 6.213460 4.666816 0.000000 3.206213 3.228997 4.553478 5.485593 5.455783 4.484591 1.341943 5.030285 6.507474 6.463672 4.920194 2.049291 0.000000 4.342351 4.570037 5.936279 6.825919 6.660062 5.542616 2.382595 6.423148 7.872624 7.622492 5.774301 2.530950 1.439202 0.000000 5.521759 5.573360 6.837199 7.796274 7.741118 6.712348 3.622482 7.193348 8.792004 8.706077 6.982521 3.897049 2.377028 1.517598 0.000000 4.570152 5.211122 6.589295 7.233735 6.771603 5.505171 3.174598 7.258598 8.309214 7.603312 5.449655 3.370935 2.453166 1.524456 2.356621 0.000000 4.677588 4.832977 6.201316 7.150513 7.033466 5.922494 2.546340 6.632824 8.192765 8.016826 6.173272 2.205303 2.077170 1.100783 2.208374 2.204843 0.000000 5.617556 5.877982 7.088418 7.861123 7.648280 6.605126 4.196514 7.560190 8.844550 8.512003 6.744846 4.727696 2.917790 2.361940 1.527679 2.330678 3.351822 0.000000 5.684646 5.458761 6.606512 7.682064 7.825159 6.943192 3.751415 6.804217 8.614580 8.834068 7.366517 4.085518 2.526877 2.184473 1.097350 3.332776 2.706393 2.214722 0.000000 6.428655 6.521489 7.815824 8.789553 8.703371 7.619534 4.432485 8.158795 9.799243 9.664461 7.825918 4.484692 3.309916 2.141006 1.099331 2.747056 2.430601 2.179631 1.785042 0.000000 5.441880 6.116582 7.517560 8.162868 7.656960 6.345896 3.966976 8.181089 9.248281 8.464925 6.202580 3.891781 3.363679 2.156535 2.832109 1.104925 2.399543 2.987168 3.880324 2.789428 0.000000 3.845570 4.727077 6.083535 6.565801 5.949612 4.623629 2.920055 6.871610 7.648217 6.716869 4.451935 3.169237 2.608436 2.194132 3.309862 1.100177 2.750766 3.162809 4.170664 3.813925 1.785859 0.000000 6.699932 6.957437 8.139105 8.904431 8.684046 7.646758 5.284391 8.580030 9.869379 9.519518 7.740252 5.766698 3.995038 3.310950 2.199987 3.150716 4.188694 1.100078 2.782977 2.424381 3.549536 4.043015 0.000000 5.265529 5.416762 6.500127 7.245035 7.111194 6.201500 4.118517 6.937692 8.171494 7.961209 6.434229 4.863517 2.857693 2.857277 2.182512 2.989923 3.918318 1.104238 2.439846 3.070265 3.855734 3.565866 1.785330 0.000000 5.197568 5.791620 7.074926 7.672586 7.216692 6.028388 4.038545 7.721015 8.705395 7.998304 5.960557 4.498346 3.027123 2.348901 2.351875 1.412493 3.295360 1.420752 3.295785 2.829632 2.081059 2.066263 2.066075 2.073033 0.000000 1.327250 2.264627 3.589747 4.076299 3.629768 2.433850 1.431935 4.451185 5.166582 4.553771 2.761402 2.045355 2.312038 3.183056 4.494732 3.327027 3.493132 4.672551 4.828480 5.310202 4.141130 2.614919 5.755691 4.541749 4.136001 0.000000 2.224331 1.342237 2.518856 3.678695 4.071889 3.544248 1.474172 2.882789 4.620163 5.162098 4.384767 2.139554 2.289678 3.595369 4.536844 4.542233 3.754687 5.108750 4.332696 5.431213 5.393224 4.305663 6.176694 4.770713 5.201444 2.279697 0.000000 3.612044 2.485218 3.180805 4.523650 5.215466 4.881469 2.515416 3.043429 5.288193 6.298298 5.771874 2.926142 2.860850 4.030819 4.623263 5.277199 4.087852 5.417570 4.101683 5.458202 6.074786 5.293322 6.392291 5.054680 5.840033 3.631287 1.414356 0.000000 4.597448 3.632990 4.384456 5.716817 6.362578 5.921140 3.022651 4.185628 6.471362 7.446335 6.732646 2.950498 3.305436 4.067939 4.611901 5.478738 3.788196 5.730828 4.048627 5.216253 6.073625 5.651951 6.634885 5.598579 6.204230 4.342908 2.427734 1.399343 0.000000 4.327721 3.055472 3.269818 4.587230 5.502067 5.431194 3.653853 2.822850 5.158628 6.528147 6.396810 4.253912 3.742586 4.979775 5.271297 6.187062 5.220775 5.875030 4.574103 6.176052 7.075220 6.241104 6.764172 5.291814 6.487863 4.593360 2.432797 1.398896 2.435431 0.000000 5.907428 4.828588 5.364928 6.734986 7.534610 7.207659 4.357031 4.931478 7.367273 8.608641 8.060969 4.290127 4.419273 5.049116 5.261129 6.539566 4.756659 6.452309 4.485274 5.754335 7.086476 6.851683 7.227498 6.299898 7.143575 5.699444 3.695280 2.405506 1.390501 2.796898 0.000000 4.577210 3.870598 4.796315 6.036632 6.503598 5.904745 2.817486 4.770550 6.865159 7.572561 6.604886 2.356059 3.268706 3.767938 4.539670 5.118499 3.231569 5.757875 4.187462 5.005000 5.563784 5.264858 6.675539 5.810413 6.049149 4.117547 2.665543 2.170042 1.090739 3.425466 2.155022 0.000000 5.702263 4.413411 4.504726 5.811954 6.827817 6.813972 4.815835 3.848302 6.251434 7.832573 7.785339 5.267774 4.757261 5.808916 5.850176 7.144347 5.957490 6.586420 4.968271 6.637253 7.960735 7.346044 7.352548 6.037520 7.395349 5.893151 3.699623 2.406255 2.797788 1.391406 2.418629 3.888435 0.000000 4.079642 2.856696 2.831058 3.997083 4.929284 5.000149 3.908022 2.452713 4.507592 5.893133 5.979259 4.702666 3.982637 5.332769 5.625048 6.353686 5.745845 5.956649 5.008955 6.622644 7.334186 6.303420 6.846038 5.218126 6.508172 4.559386 2.667917 2.166134 3.422827 1.090834 3.887017 4.326126 2.158976 0.000000 6.372187 5.144588 5.415357 6.776506 7.736741 7.593182 5.101494 4.792578 7.272437 8.779544 8.523260 5.284798 5.040764 5.841136 5.847776 7.301790 5.762887 6.852663 4.929604 6.447616 7.968328 7.615147 7.571210 6.504177 7.693207 6.358959 4.190621 2.776365 2.416918 2.416406 1.396018 3.405429 1.395104 3.406638 0.000000 6.741375 5.745428 6.330959 7.686835 8.446774 8.059152 5.042073 5.910971 8.325272 9.520215 8.865986 4.771483 5.091768 5.477810 5.646205 6.982645 5.006074 6.974980 4.903662 5.949084 7.383869 7.369207 7.681652 6.963426 7.665449 6.416066 4.573252 3.394430 2.148419 3.887976 1.091078 2.473852 3.408655 4.978034 2.161873 0.000000 6.418142 5.116766 4.999091 6.204708 7.299889 7.423888 5.734629 4.248093 6.504008 8.242331 8.414832 6.276746 5.601363 6.678516 6.587820 7.960764 6.921278 7.182618 5.661315 7.397938 8.821784 8.167120 7.876853 6.523200 8.069206 6.718068 4.578714 3.394906 3.888847 2.149107 3.409124 4.979527 1.091121 2.479480 2.161627 4.312404 0.000000 7.460480 6.218015 6.410722 7.755561 8.770112 8.670352 6.163579 5.707617 8.179592 9.798342 9.608760 6.305711 6.033527 6.735531 6.592567 8.218964 6.627133 7.622867 5.609409 7.101229 8.841428 8.602062 8.247593 7.288216 8.559815 7.441078 5.281967 3.867720 3.404098 3.404006 2.158764 4.303889 2.158148 4.306485 1.091355 2.490111 2.490388 0.000000</array>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3474384 0.2892971 0.1759880</array>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   397   397   397   397   397 MxSgAt=    38 MxSgA2=    38.</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l303.basis">
<list cmlx:templateRef="l303">
<scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
</list>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
<module cmlx:templateRef="l502.cycle">
<list cmlx:templateRef="cycle">
<list>
<scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
</list>
</list>
<module cmlx:templateRef="l502.e">
<list cmlx:templateRef="l502.e">
<scalar dataType="xsd:double" dictRef="g:l502.e">-937.184687489233</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-937.321034991489</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136347502257</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-937.458331882078</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137296890589</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-937.473434129432</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015102247353</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-937.474684155108</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001250025677</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-937.474757635012</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073479903</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-937.474781973900</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024338889</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-937.474784676808</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002702907</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-937.474785298128</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000621321</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-937.474785402934</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104806</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-937.474785418676</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015742</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-937.474785421239</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002564</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-937.474785421428</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000189</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-937.474785421444</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
</list>
</list>
</module>
</module>
<module cmlx:templateRef="l502.footer">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-937.474785421</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">9.280650352497e+02</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-5.524536906196e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">1.986598083078e+03</scalar>
</list>
</list>
</module>
</module>
<list cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">NGot=  1572864000 LenX=  1572530182 LenY=  1572369741</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT1858.400S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Mon Jun  1 12:52:56 2026</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
<array dataType="xsd:double" dictRef="g:alphaocc" size="70">-10.36460 -10.36003 -10.35585 -10.34757 -10.34373 -10.34258 -10.31184 -10.31160 -10.31109 -10.31033 -10.30661 -10.30446 -10.30419 -10.30301 -10.29998 -10.29789 -1.22926 -1.16311 -1.13251 -1.06342 -0.96043 -0.94492 -0.89632 -0.86177 -0.85143 -0.84598 -0.84049 -0.82459 -0.76139 -0.73751 -0.72541 -0.71203 -0.69105 -0.68850 -0.67738 -0.64212 -0.63537 -0.62730 -0.61787 -0.59254 -0.59103 -0.56640 -0.55487 -0.55013 -0.53620 -0.53521 -0.53011 -0.52795 -0.51948 -0.51624 -0.50807 -0.49638 -0.47550 -0.47214 -0.46347 -0.45382 -0.45095 -0.44905 -0.44708 -0.43754 -0.43010 -0.42707 -0.41834 -0.40546 -0.38258 -0.34447 -0.34328 -0.33576 -0.32172 -0.25894</array>
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</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C C C H H H H H O C C C H C H H H H H H O O N C C C C H C H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="38">0.165673 0.131851 -0.101274 -0.045015 -0.056310 -0.112723 0.456094 0.021237 0.030525 0.030050 0.028390 0.051011 -0.340494 -0.036162 -0.059300 0.271309 0.066440 0.206898 0.062665 0.063476 0.038343 0.037207 0.040172 0.033285 -0.463708 -0.322520 -0.326797 0.154506 -0.059466 -0.055386 -0.033197 0.031491 -0.038735 0.036040 -0.028478 0.041892 0.042060 0.038951</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7167 4.3141 2.2870</array>
<scalar dataType="xsd:double" dictRef="x:dipole">5.1758</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.8215 -117.7328 -116.8118</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.7214 -10.7156 -2.9766</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.0328 0.0559 0.9769 -5.7214 -10.7156 -2.9766</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-42.9653 24.0024 6.3793 12.6988 26.5068 -1.3338 -24.1253 15.4967 5.1445 4.7346</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4152.9160 -3214.3089 -559.2142 -132.9740 -105.7324 -9.1583 -15.5700 2.4802 -6.7240 -1378.6920 -798.7205 -684.5229 -50.6936 -68.6645 31.4308</array>
</list>
</property>
</propertyList>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="ginc">
<list dictRef="g:archive">
<list dictRef="g:archive1">
<scalar dataType="xsd:string" dictRef="cc:hostname">GINC-BERON216</scalar>
<formula concise="C 17.0 H 17.0 N 1.0 O 3.0" formalCharge="0">
<atomArray count="17.0 17.0 1.0 3.0" elementType="C H N O"/>
</formula>
<scalar dataType="xsd:string" dictRef="cc:jobname">GRUFOR</scalar>
<scalar dataType="xsd:date">2026-06-01T00:00:00.000</scalar>
<scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
</list>
<scalar dataType="xsd:string" dictRef="cc:title">coordenadas sustrato organico con geom +1 2 con multiplicidad 0 1</scalar>
<list dictRef="cc:molecule">
<list type="chargemult">
<scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
<scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
</list>
</list>
<list dictRef="g:archive.namevalue">
<scalar dataType="xsd:string">Version=ES64L-G16RevC.02</scalar>
<scalar dataType="xsd:string">HF=-937.4747854</scalar>
<scalar dataType="xsd:string">RMSD=7.863e-09</scalar>
<scalar dataType="xsd:string">Dipole=-0.6754014,1.697298,0.8997931</scalar>
<scalar dataType="xsd:string">Quadrupole=-0.7678547,0.0415277,0.726327,-4.2537125,-7.9667502,-2.2130326</scalar>
<scalar dataType="xsd:string">PG=C01 [X(C17H17N1O3)]</scalar>
</list>
</list>
</list>
<list id="molRoot0">
<module id="moleculeRoot">
<list type="molecule">
<atom elementType="C" id="a1"/>
<scalar dataType="xsd:string">0</scalar>
<scalar dataType="xsd:string">1.205902</scalar>
<scalar dataType="xsd:string">-2.052611</scalar>
<scalar dataType="xsd:string">0.331946</scalar>
</list>
<list type="molecule">
<atom elementType="C" id="a2"/>
<scalar dataType="xsd:string">0</scalar>
<scalar dataType="xsd:string">1.807712</scalar>
<scalar dataType="xsd:string">-0.778638</scalar>
<scalar dataType="xsd:string">0.09512</scalar>
</list>
<list type="molecule">
<atom elementType="C" id="a3"/>
<scalar dataType="xsd:string">0</scalar>
<scalar dataType="xsd:string">3.144986</scalar>
<scalar dataType="xsd:string">-0.676729</scalar>
<scalar dataType="xsd:string">-0.347602</scalar>
</list>
<list type="molecule">
<atom elementType="C" id="a4"/>
<scalar dataType="xsd:string">0</scalar>
<scalar dataType="xsd:string">3.815295</scalar>
<scalar dataType="xsd:string">-1.85951</scalar>
<scalar dataType="xsd:string">-0.558999</scalar>
</list>
<list type="molecule">
<atom elementType="C" id="a5"/>
<scalar dataType="xsd:string">0</scalar>
<scalar dataType="xsd:string">3.196426</scalar>
<scalar dataType="xsd:string">-3.122728</scalar>
<scalar dataType="xsd:string">-0.337982</scalar>
</list>
<list type="molecule">
<atom elementType="C" id="a6"/>
<scalar dataType="xsd:string">0</scalar>
<scalar dataType="xsd:string">1.888232</scalar>
<scalar dataType="xsd:string">-3.240063</scalar>
<scalar dataType="xsd:string">0.116235</scalar>
</list>
<list type="molecule">
<atom elementType="C" id="a7"/>
<scalar dataType="xsd:string">0</scalar>
<scalar dataType="xsd:string">-0.348259</scalar>
<scalar dataType="xsd:string">-0.509382</scalar>
<scalar dataType="xsd:string">0.86962</scalar>
</list>
<list type="molecule">
<atom elementType="H" id="a8"/>
<scalar dataType="xsd:string">0</scalar>
<scalar dataType="xsd:string">3.620603</scalar>
<scalar dataType="xsd:string">0.291255</scalar>
<scalar dataType="xsd:string">-0.498731</scalar>
</list>
<list type="molecule">
<atom elementType="H" id="a9"/>
<scalar dataType="xsd:string">0</scalar>
<scalar dataType="xsd:string">4.852237</scalar>
<scalar dataType="xsd:string">-1.834984</scalar>
<scalar dataType="xsd:string">-0.895711</scalar>
</list>
<list type="molecule">
<atom elementType="H" id="a10"/>
<scalar dataType="xsd:string">0</scalar>
<scalar dataType="xsd:string">3.776711</scalar>
<scalar dataType="xsd:string">-4.027998</scalar>
<scalar dataType="xsd:string">-0.523178</scalar>
</list>
<list type="molecule">
<atom elementType="H" id="a11"/>
<scalar dataType="xsd:string">0</scalar>
<scalar dataType="xsd:string">1.41536</scalar>
<scalar dataType="xsd:string">-4.203994</scalar>
<scalar dataType="xsd:string">0.298801</scalar>
</list>
<list type="molecule">
<atom elementType="H" id="a12"/>
<scalar dataType="xsd:string">0</scalar>
<scalar dataType="xsd:string">-0.53876</scalar>
<scalar dataType="xsd:string">-0.295248</scalar>
<scalar dataType="xsd:string">1.936572</scalar>
</list>
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<scalar dataType="xsd:string">0</scalar>
<scalar dataType="xsd:string">-1.358799</scalar>
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<scalar dataType="xsd:string">0.064349</scalar>
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<scalar dataType="xsd:string">0</scalar>
<scalar dataType="xsd:string">-2.690184</scalar>
<scalar dataType="xsd:string">-0.155575</scalar>
<scalar dataType="xsd:string">0.610836</scalar>
</list>
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<atom elementType="C" id="a15"/>
<scalar dataType="xsd:string">0</scalar>
<scalar dataType="xsd:string">-3.561757</scalar>
<scalar dataType="xsd:string">0.652434</scalar>
<scalar dataType="xsd:string">-0.332872</scalar>
</list>
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<scalar dataType="xsd:string">0</scalar>
<scalar dataType="xsd:string">-3.331269</scalar>
<scalar dataType="xsd:string">-1.535187</scalar>
<scalar dataType="xsd:string">0.512618</scalar>
</list>
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<scalar dataType="xsd:string">1.638821</scalar>
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<scalar dataType="xsd:string">1.263761</scalar>
</list>
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<scalar dataType="xsd:string">-2.611161</scalar>
<scalar dataType="xsd:string">-2.346659</scalar>
<scalar dataType="xsd:string">0.695231</scalar>
</list>
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<scalar dataType="xsd:string">0</scalar>
<scalar dataType="xsd:string">-4.826964</scalar>
<scalar dataType="xsd:string">-0.200113</scalar>
<scalar dataType="xsd:string">-1.917914</scalar>
</list>
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<atom elementType="H" id="a24"/>
<scalar dataType="xsd:string">0</scalar>
<scalar dataType="xsd:string">-3.071935</scalar>
<scalar dataType="xsd:string">-0.338165</scalar>
<scalar dataType="xsd:string">-2.214931</scalar>
</list>
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<scalar dataType="xsd:string">0</scalar>
<scalar dataType="xsd:string">-3.850304</scalar>
<scalar dataType="xsd:string">-1.635011</scalar>
<scalar dataType="xsd:string">-0.797258</scalar>
</list>
<list type="molecule">
<atom elementType="O" id="a26"/>
<scalar dataType="xsd:string">0</scalar>
<scalar dataType="xsd:string">-0.035355</scalar>
<scalar dataType="xsd:string">-1.903684</scalar>
<scalar dataType="xsd:string">0.777696</scalar>
</list>
<list type="molecule">
<atom elementType="N" id="a27"/>
<scalar dataType="xsd:string">0</scalar>
<scalar dataType="xsd:string">0.886378</scalar>
<scalar dataType="xsd:string">0.147491</scalar>
<scalar dataType="xsd:string">0.403388</scalar>
</list>
<list type="molecule">
<atom elementType="C" id="a28"/>
<scalar dataType="xsd:string">0</scalar>
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<scalar dataType="xsd:string">1.54771</scalar>
<scalar dataType="xsd:string">0.211597</scalar>
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</list>
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<scalar dataType="xsd:string">-0.323192</scalar>
</list>
</module>
</list>
</module>
</module>
</module>
</module>
</module>
</module>
